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  • Computational Chemistry and Molecular Modeling
  • Engineering
  • 2015-2019  (40)
  • 1985-1989  (4,169)
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  • 1
    Publication Date: 2021-05-19
    Description: Aleksey Sergeevich Vinnov (25.05.1958 – 04.06.2019) was a Candidate of Sciences (Engineering), an Associate Professor, a talented lecturer, a rector of the Kerch Maritime Technological Institute (KMTI) in 2000–2005, a Senior Researcher in the FSBSI “Southern Scientific Research Institute of Marine Fisheries and Oceanography” (YugNIRO), and a Deputy Head for Operation and Quality of the Limited Liability Company under the Laws of Russian Federation “Aquamarine”. A.S. Vinnov made a great contribution into the development of education and science in the field of fisheries. Aleksey Sergeevich began his professional life as a Junior Researcher in the Astrakhan Technical Institute of Fishing Industry and Economy and defended his Candidate's Thesis in 1988. He dedicated the major part of his working career to the Kerch State Maritime Technological University, where he had been employed for 21 years, taking positions from a senior lecturer of the Department of Fish Processing Technology, an Associate Professor, the Dean of the Technological Faculty, the vice-rector for academic affairs, to the rector of the University. A.S. Vinnov was known for his rational thinking and professional integrity; he was diplomatic and considerate, and proved to be a competent leader. Vinnov's research works were dedicated to the issues of development of production technology for canned fish and fish protein mass, of kinetics of enzymatic hydrolysis, and many other subjects. A.S. Vinnov was honored with several badges of distinction due to his high professional expertise and personal contribution to the development of fisheries field, particularly education.
    Description: Алексей Сергеевич Виннов (25.05.1958 – 04.06.2019 гг.) — кандидат технических наук, доцент, талантливый преподаватель, ректор Керченского морского технологического института с 2000 по 2005 г. (КМТИ), старший научный сотрудник ФГБНУ «Южный научно-исследовательский институт рыбного хозяйства и океанографии» (ЮгНИРО), заместитель директора по производству и качеству ООО «Аквамарин». А.С. Виннов внес огромный вклад в развитие образования и науки рыбной отрасли. Свою трудовую деятельность Алексей Сергеевич начал в должности младшего научного сотрудника Астраханского технического института рыбной промышленности и хозяйства, успешно защитив в 1988 г. кандидатскую диссертацию. Большую часть своей трудовой деятельности он посвятил Керченскому государственному морскому технологическому университету, проработав здесь 21 год в должностях от старшего преподавателя кафедры технологии рыбных продуктов, доцента, декана технологического факультета, проректора по учебной работе до ректора университета. А.С. Виннов обладал рациональным мышлением, был очень грамотным, тактичным человеком, умелым руководителем. Научная деятельность Алексея Сергеевича была посвящена изучению вопросов усовершенствования технологии рыбных консервов, рыбных белковых масс, кинетики ферментативного гидролиза, а также многим другим. За личный вклад в развитие образования и рыбной отрасли, за высокий профессионализм А.С. Виннов был удостоен ряда почетных знаков отличия.
    Description: Published
    Keywords: Researchers ; Engineering ; Fish processing ; Canned food ; Rector ; Proteins ; Hydrolysis
    Repository Name: AquaDocs
    Type: Journal Contribution , Refereed
    Format: pp.91-95
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  • 2
    Publication Date: 2021-05-19
    Description: Наряду с исследованиями по определению сырьевой базы Азово-Черноморского бассейна, при создании института АзЧерНИРО в 1933 г. была сразу организована научно-исследовательская лаборатория техники лова рыбы. За все время функционирования этого подразделения такие специалисты, как С.С. Виннов, О.И. Саковец, С.Я. Наместников, Е.Е. Шапунов, В.М. Кириллов, В.Г. Герасимов, В.С. Долбиш, Н.Г. Думин, В.Г. Васильев, А.А. Яковлев, Е.С. Деньгин, В.И. Абакаров, В.Н. Миронов, В.В. Стрельцов, А.С. Вайнерман, В.К. Яшкин, Ю.В. Шишов, А.М. Стафикопуло в течение многих лет вносили огромный вклад в развитие рыболовства в Азово-Черноморском бассейне и Мировом океане. До 1950 г. траловый промысел в Черном море отсутствовал, хотя были известны попытки внедрить этот вид лова в черноморское рыболовство. Так, в начале 1909 г. в северо-западной части Черного моря работал траулер «Федя». К концу 1911 г. количество траулеров, которые работали в данном регионе моря, увеличилось до 9 судов. Уловы состояли на 98-99 % из осетровых и на 1-2 % из камбалы. Ввиду очень большого вылова молоди осетровых рыб траловый промысел вскоре был запрещен. В 1932 г. из Мурманска для выяснения эффективности тралового лова в Черном море был послан рыболовный траулер «Абрек». Почти у всего черноморского побережья пробовали ловить отечественным промысловым тралом, применяемым в Баренцевом море для добычи трески. При этом отмечалось, что уловы камбалы были очень низкими. Очевидно, одной из причин была неприспособленность самой конструкции трала для лова этого вида рыб. В конце 1933 г. траулер вернулся в Мурманск. В 1949 г. Черноморская научно-промысловая экспедиция возобновила работы по освоению тралового лова в Черном море. Перед экспедицией стояла задача всесторонне изучить ихтиофауну моря и выяснить возможности применения ряда поисковых орудий лова, в том числе донного трала. С этой целью было разработано и испытано несколько типов донных тралов. С конца 1949 г. были начаты исследования по разработке конструкции разноглубинного трала для Черного моря. К тому времени инженерами М.К. Кокоревым, В.Ф. Шушпановым и А.Н. Потехиным была разработана специальная подъемно-распорная система. В соответствии с ее техническими данными в дальнейшем проектировались сетные части трала. Первый проект опытного рыболовного разноглубинного морского трала разрабатывался для лова мелких черноморских пелагических рыб в толще воды, на глубинах от 0 до 100 м, с одного судна. Большой вклад в развитие тралового промысла в Черном море внес А.Н. Самарянов.
    Description: Published
    Keywords: Engineering ; Fishing gear ; Fishing fleet ; Fishing vessels ; Trawlers ; Anchovy fisheries ; Sprat fisheries ; Purse fishing ; Commercial species ; Mullets
    Repository Name: AquaDocs
    Type: Conference Material , Non Refereed
    Format: pp.247-254
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  • 3
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2018-08-17
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 4
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2018-08-17
    Description: Polyamide thickness and roughness have been identified as critical properties that affect thin-film composite membrane performance for reverse osmosis. Conventional formation methodologies lack the ability to control these properties independently with high resolution or precision. An additive approach is presented that uses electrospraying to deposit monomers directly onto a substrate, where they react to form polyamide. The small droplet size coupled with low monomer concentrations result in polyamide films that are smoother and thinner than conventional polyamides, while the additive nature of the approach allows for control of thickness and roughness. Polyamide films are formed with a thickness that is controllable down to 4-nanometer increments and a roughness as low as 2 nanometers while still exhibiting good permselectivity relative to a commercial benchmarking membrane.
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 5
    Publication Date: 2018-09-07
    Description: Zeolitic imidazolate framework (ZIF) membranes are emerging as a promising energy-efficient separation technology. However, their reliable and scalable manufacturing remains a challenge. We demonstrate the fabrication of ZIF nanocomposite membranes by means of an all-vapor-phase processing method based on atomic layer deposition (ALD) of ZnO in a porous support followed by ligand-vapor treatment. After ALD, the obtained nanocomposite exhibits low flux and is not selective, whereas after ligand-vapor (2-methylimidazole) treatment, it is partially transformed to ZIF and shows stable performance with high mixture separation factor for propylene over propane (an energy-intensive high-volume separation) and high propylene flux. Membrane synthesis through ligand-induced permselectivation of a nonselective and impermeable deposit is shown to be simple and highly reproducible and holds promise for scalability.
    Keywords: Engineering
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    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 6
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2018-09-14
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 7
    Publication Date: 2018-09-14
    Description: Insects are among the most agile natural flyers. Hypotheses on their flight control cannot always be validated by experiments with animals or tethered robots. To this end, we developed a programmable and agile autonomous free-flying robot controlled through bio-inspired motion changes of its flapping wings. Despite being 55 times the size of a fruit fly, the robot can accurately mimic the rapid escape maneuvers of flies, including a correcting yaw rotation toward the escape heading. Because the robot’s yaw control was turned off, we showed that these yaw rotations result from passive, translation-induced aerodynamic coupling between the yaw torque and the roll and pitch torques produced throughout the maneuver. The robot enables new methods for studying animal flight, and its flight characteristics allow for real-world flight missions.
    Keywords: Engineering
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    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 8
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2018-04-27
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 9
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2018-09-14
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 10
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2018-03-09
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 11
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2018-01-19
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 12
    Unknown
    Berlin, Heidelberg : Springer Vieweg
    Keywords: Engineering ; Robotics ; Automation ; Industrial engineering ; Production engineering ; Economic sociology ; Engineering ; Industrial and Production Engineering ; Organizational Studies, Economic Sociology ; Robotics and Automation
    Description / Table of Contents: Einleitung --- Prognostizierte Veränderungen der gestaltbaren Arbeitssystemdimensionen --- Systeme zur Assistenz und Effizienzsteigerung in manuellen Produktionsprozessen der Industrie auf Basis von Projektion und Tiefendatenerkennung --- Betriebliche Auswirkungen industrieller Servicerobotik am Beispiel der Kleinteilemontage --- Erweiterte Horizonte – Ein technischer Blick in die Zukunft der Arbeit --- Soziotechnische Assistenzsysteme für die Produktionsarbeit in der Textilbranche --- Lernförderliche Arbeitssysteme für die Arbeitswelt von morgen --- Assistenz und Wissensvermittlung am Beispiel von Montage- und Instandhaltungstätigkeiten --- Der Mensch in Interaktion mit autonomen Planungs- und Steuerungssystemen für Cyber-Physische Produktionssysteme --- ReApp – Wiederverwendbare Roboterapplikationen für flexible Roboteranlagen - Auswirkungen der Ergebnisse aus ReApp auf betriebliche Funktionen am Beispiel eines Anwendungsfalls in der Elektroindustrie --- Modellierungsansatz für ein arbeitsplatznahes Beschreibungsmodell der »Arbeitswelt Industrie 4.0 --- Die Zukunft der Arbeit im demografischen Wandel --- “Social Manufacturing and Logistics“ – Arbeit in der digitalisierten Produktion --- Lernförderliche Arbeitsorganisation in der Industrie 4.0 --- Decision Support Pipelines – Durchgängige Datenverarbeitungsinfrastrukturen für die Entscheidungen von morgen --- Gerechtigkeit in flexiblen Arbeits- und Managementprozessen --- Technologie, Organisation, Qualifikation
    Pages: Online-Ressource (XI, 246 Seiten) , 62 Abbildungen, 56 Abbildungen in Farbe
    ISBN: 9783662492666
    Language: German
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  • 13
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-06-23
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 14
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-06-23
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 15
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-06-16
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 16
    Publication Date: 2017-06-23
    Description: Exoskeletons and active prostheses promise to enhance human mobility, but few have succeeded. Optimizing device characteristics on the basis of measured human performance could lead to improved designs. We have developed a method for identifying the exoskeleton assistance that minimizes human energy cost during walking. Optimized torque patterns from an exoskeleton worn on one ankle reduced metabolic energy consumption by 24.2 ± 7.4% compared to no torque. The approach was effective with exoskeletons worn on one or both ankles, during a variety of walking conditions, during running, and when optimizing muscle activity. Finding a good generic assistance pattern, customizing it to individual needs, and helping users learn to take advantage of the device all contributed to improved economy. Optimization methods with these features can substantially improve performance.
    Keywords: Engineering
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  • 17
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-11-24
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 18
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-12-01
    Description: Kim et al . (Reports, 28 April 2017, p. 430) presented results for the solar-driven harvesting of water from air via metal-organic frameworks as a prodigious potential advance toward remedying global water shortages. Basic thermodynamics and a survey of multiple off-the-shelf technologies show that their approach is vastly inferior in efficiency (and thereby in feasibility) to available alternatives.
    Keywords: Engineering
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  • 19
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-12-01
    Keywords: Engineering
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    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 20
    Publication Date: 2017-12-01
    Description: In their comment, Bui et al . argue that the approach we described in our report is vastly inferior in efficiency to alternative off-the-shelf technologies. Their conclusion is invalid, as they compare efficiencies in completely different operating conditions. Here, using heat transfer and thermodynamics principles, we show how Bui et al .’s conclusions about the efficiencies of off-the-shelf technologies are fundamentally flawed and inaccurate for the operating conditions described in our study.
    Keywords: Engineering
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  • 21
    Publication Date: 2017-05-12
    Description: Bacteria within communities can interact to organize their behavior. It has been unclear whether such interactions can extend beyond a single community to coordinate the behavior of distant populations. We discovered that two Bacillus subtilis biofilm communities undergoing metabolic oscillations can become coupled through electrical signaling and synchronize their growth dynamics. Coupling increases competition by also synchronizing demand for limited nutrients. As predicted by mathematical modeling, we confirm that biofilms resolve this conflict by switching from in-phase to antiphase oscillations. This results in time-sharing behavior, where each community takes turns consuming nutrients. Time-sharing enables biofilms to counterintuitively increase growth under reduced nutrient supply. Distant biofilms can thus coordinate their behavior to resolve nutrient competition through time-sharing, a strategy used in engineered systems to allocate limited resources.
    Keywords: Engineering
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    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 22
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-05-12
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 23
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-02-17
    Description: Engineering has an image problem. The phrase "engineering disaster" rolls off the tongue, while great technical achievements are more often heralded as "scientific miracles." Enter Dream Big. Sponsored by the American Society of Civil Engineers with support from Bechtel Corporation, the film sets out to reframe engineering as a force for good and a profession in service to people and the planet. Author: Donna Riley
    Keywords: Engineering
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  • 24
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-07-21
    Keywords: Engineering
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    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 25
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-07-21
    Keywords: Engineering
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    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 26
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-05-26
    Keywords: Engineering
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    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 27
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2017-11-10
    Keywords: Engineering
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    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 28
    Unknown
    Berlin, Heidelberg : Springer Vieweg
    Keywords: Engineering ; Humanities ; Digital libraries ; Educational technology ; Electrical engineering ; Engineering ; Communications Engineering, Networks ; Digital Humanities ; Technology and Digital Education
    Description / Table of Contents: Vorwort --- Einleitung --- Bürger --- Wenn Bots sich unter Leute mischen: Social Bots in den Sozialen Medien --- Digitale Partizipation in Wissenschaft und Wirtschaft --- Entwicklung einer soziodigitalen Souveränität --- Unternehmen --- Digitale Souveränität – ein mehrdimensionales Handlungskonzept für die deutsche Wirtschaft --- Privatheit und digitale Souveränität in der Arbeitswelt 4.0 --- Staat --- Mehr Daten, weniger Vertrauen in Statistik – freie Fahrt für ‚alternative Fakten‘? --- Internationale Perspektiven auf digitale Souveränität --- Digitalisierung der Bildung als staatliche Aufgabe --- Ausblick
    Pages: Online-Ressource (IX, 187 Seiten) , 40 Abbildungen in Farbe
    ISBN: 9783662557969
    Language: German
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  • 29
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    Berlin, Heidelberg : Springer Vieweg
    Keywords: Engineering ; Humanities ; Digital libraries ; Computers ; Educational technology ; Electrical engineering ; Engineering ; Communications Engineering, Networks ; Information Systems and Communication Service ; Digital Humanities ; Technology and Digital Education
    Description / Table of Contents: Seit Jahren wird unser Alltag geprägt von zunehmender Automation und Vernetzung, die Digitalisierung genannt wird. Sensoren erfassen immer mehr unterschiedliche Daten und werden von intelligenten Algorithmen zunehmend präzisier analysiert. Dies führt nicht nur zu einem anderen Verhältnis im Umgang und bei der Nutzung von Daten durch Menschen und Maschinen, sondern wird auch dramatisch Aufgaben und Prozesse verändern. Die damit verbundenen Arbeitsanforderungen werden zum massiven Wandel von Berufsbildern führen, in dem einfache Tätigkeiten automatisiert und komplexe Tätigkeiten vereinfacht werden. Nicht nur das Arbeiten sondern auch das Lernen, Lehren und Forschen verändert sich durch die Digitalisierung. Die technischen Möglichkeiten wandeln die Lebenswelten mit ihren urbanen Versorgungs- und Infrastrukturen und eröffnen den Wirtschaftsräumen neue Geschäftsmodelle. Diese parallel einsetzenden Entwicklungen führen zu radikalen Umbrüchen, die in den kommenden Jahren sämtliche Aspekte der Gesellschaft verändern werden
    Pages: Online-Ressource (IX, 199 Seiten)
    ISBN: 9783662528549
    Language: German
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  • 30
    Unknown
    Berlin, Heidelberg : Springer Vieweg
    Keywords: Engineering ; Humanities ; Digital libraries ; Educational technology ; Electrical engineering ; Engineering ; Communications Engineering, Networks ; Digital Humanities ; Technology and Digital Education
    Description / Table of Contents: Vorwort --- Einleitung --- Bürger --- Wenn Bots sich unter Leute mischen: Social Bots in den Sozialen Medien --- Digitale Partizipation in Wissenschaft und Wirtschaft --- Entwicklung einer soziodigitalen Souveränität --- Unternehmen --- Digitale Souveränität – ein mehrdimensionales Handlungskonzept für die deutsche Wirtschaft --- Privatheit und digitale Souveränität in der Arbeitswelt 4.0 --- Staat --- Mehr Daten, weniger Vertrauen in Statistik – freie Fahrt für ‚alternative Fakten‘? --- Internationale Perspektiven auf digitale Souveränität --- Digitalisierung der Bildung als staatliche Aufgabe --- Ausblick
    Pages: Online-Ressource (IX, 187 Seiten) , 40 Abbildungen in Farbe
    ISBN: 9783662557969
    Language: German
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  • 31
    Keywords: Earth sciences ; Natural disasters ; Engineering geology ; Engineering ; Geology ; Foundations ; Hydraulics ; Sustainable development ; Earth Sciences ; Natural Hazards ; Geoengineering, Foundations, Hydraulics ; Sustainable Development
    Description / Table of Contents: ISDR-ICL Sendai Partnerships 2015-2025 --- The ISDR-ICL Sendai Partnerships 2015-2025: Background and Content --- Forum lectures --- Rupestrian world heritage sites: Instability investigation and sustainable mitigation --- Subaerial landslide-generated waves: Numerical and laboratory simulations --- Rockfall occurrence and fragmentation --- Contribution from signatory organizations of the Sendai Partnerships --- International Consortium on Landslides (ICL) --- International Consortium on Landslides (ICL) - The proposing organization of the ISDR-ICL Sendai partnerships 2015-2025 --- United Nations Office for Disaster Risk Reduction (UNISDR) --- UNISDR‘s Contribution to Science and Technology for Disaster Risk Reduction and the Role of the International Consortium on Landslides (ICL) --- United Nations Educational, Scientific and Cultural Organization (UNESCO) --- UNESCO’s Contribution to the Implementation of UNISDR’s Global Initiative and ICL --- United Nations University (UNU) --- The United Nations University: Research and Policy Support for Environmental Risk Reduction --- World Meteorological Organization (WMO) --- Concerted International Efforts for Advancing Multi-Hazard Early Warning Systems --- International Council for Science (ICSU) --- On Future Challenges for the Integration of Science into International Policy Development for Landslide Disaster Risk Reduction --- World Federation of Engineering Organizations (WFEO) --- World Federation of Engineering Organizations Activities in Disaster Risk Reduction --- Disaster Prevention Research Institute (DPRI), Kyoto University --- National Civil Protection Department, Italian Presidency of the Council of Ministers, Government of Italy --- Understanding and Reducing Landslide Disaster Risk: Challenges and Opportunities for Italian Civil Protection --- Landslide Dynamics: ISDR-ICL Landslide Interactive Teaching Tools (LITT) --- Progress of the World Report on Landslides --- International Programme on Landslides (IPL): Objectives, History and List of World Centres of Excellence and IPL Projects --- UNESCO-KU-ICL UNITWIN Cooperation Programme for Landslides and Water-Related Disaster Risk Management. Landslides: Journal of the International Consortium on Landslides --- IPL Activities --- Advanced Technologies for Landslides (WCoE 2014-2017, IPL-196, IPL-198) --- Mechanisms of Landslides and Creep in Over-Consolidated Clays and Flysch (WCoE 2014-2017 --- Research on Heavy-Rainfall-Induced and Hydraulic-Driven Geological Hazards in China (WCoE 2014-2017). Landslide Risk Reduction in Croatia: Scientific research in the framework of the WCoE 2014-2017, IPL-173, IPL-184, ICL ABN --- Shapes and Mechanisms of Large-scale Landslides in Japan: Forecasting Analysis from an Inventory (WCoE 2014–2017 --- Retrospective and Prospects for Cold Regions Landslide Research (2012-2016) (WCoE 2014-2017, IPL-132, IPL-167, IPL-203, CRLN --- Large-scale Rockslide Inventories: from the Kokomeren River Basin to the Entire Central Asia Region (WCoE 2014-2017, IPL-106-2) --- Interventions for Promoting Knowledge, Innovations and Landslide Risk Management Practices within South and Southeast Asia (WCoE 2014-2017) --- Promoting a Global Standard for Community-based Landslide Early Warning Systems (WCoE 2014-2017, IPL-158, IPL-165) --- Model Policy Frameworks, Standards and Guidelines on Landslide Disaster Reduction (WCoE 2014-2017) --- Landslide Hazard and Risk Management (WCoE 2014-2017) --- Mitigation of Landslide Hazards in Ukraine under the Guidance of ICL: 2009–2016 (IPL-153, IPL-191) --- Development of a Hazard Evaluation Technique for Earthquake-Induced Landslides Based on an Analytic Hierarchy Process (AHP) (IPL-154) --- The Croatian-Japanese SATREPS Joint Research Project on Landslides (IPL-161)
    Pages: Online-Ressource (XXVI, 586 pages) , 372 illustrations, 350 illustrations in color
    ISBN: 9783319594699
    Language: English
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  • 32
    Keywords: Engineering ; Project management ; Engineering design ; Automotive Engineering ; Project Management ; Engineering Design
    Description / Table of Contents: A - Die Entwicklung: Drei Erfolgsstories --- Die StreetScooter-Gründer-Story --- Die StreetScooter-Meilensteine 2008-2017 --- Die StreetScooter-Entwicklungsstory --- Die StreetScooter-Protagonisten-Story --- B - Die Lösung: Return on Engineering: Die StreetScooter-Lösungsbausteine. C - Die Perspektive: Die StreetScooter-Netzwerk-Story --- Die StreetScooter-Produktions-Story --- Die StreetScooter-Post-Story --- Die StreetScooter-Mobilitätslösung --- Die StreetScooter-Vision. A - The Development: Three Stories of Success --- The StreetScooter Founder Story --- The StreetScooter Milestones 2008-2017 --- The StreetScooter Development Story --- The StreetScooter Protagonists Story --- B - The Solution: Return on Engineering: The StreetScooter Building Blocks --- C - The Perspective: The StreetScooter Network Story --- The StreetScooter Production Story --- The StreetScooter Post Story --- The StreetScooter Mobility Solution --- The StreetScooter Vision
    Pages: Online-Ressource (VII, 213 Seiten)
    ISBN: 9783662549971
    Language: German
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  • 33
    Unknown
    Berlin, Heidelberg : Springer Vieweg
    Keywords: Engineering ; Humanities ; Digital libraries ; Computers ; Educational technology ; Electrical engineering ; Engineering ; Communications Engineering, Networks ; Information Systems and Communication Service ; Digital Humanities ; Technology and Digital Education
    Description / Table of Contents: Seit Jahren wird unser Alltag geprägt von zunehmender Automation und Vernetzung, die Digitalisierung genannt wird. Sensoren erfassen immer mehr unterschiedliche Daten und werden von intelligenten Algorithmen zunehmend präzisier analysiert. Dies führt nicht nur zu einem anderen Verhältnis im Umgang und bei der Nutzung von Daten durch Menschen und Maschinen, sondern wird auch dramatisch Aufgaben und Prozesse verändern. Die damit verbundenen Arbeitsanforderungen werden zum massiven Wandel von Berufsbildern führen, in dem einfache Tätigkeiten automatisiert und komplexe Tätigkeiten vereinfacht werden. Nicht nur das Arbeiten sondern auch das Lernen, Lehren und Forschen verändert sich durch die Digitalisierung. Die technischen Möglichkeiten wandeln die Lebenswelten mit ihren urbanen Versorgungs- und Infrastrukturen und eröffnen den Wirtschaftsräumen neue Geschäftsmodelle. Diese parallel einsetzenden Entwicklungen führen zu radikalen Umbrüchen, die in den kommenden Jahren sämtliche Aspekte der Gesellschaft verändern werden
    Pages: Online-Ressource (IX, 199 Seiten)
    ISBN: 9783662528549
    Language: German
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  • 34
    Keywords: Earth sciences ; Natural disasters ; Engineering geology ; Engineering ; Geology ; Foundations ; Hydraulics ; Sustainable development ; Earth Sciences ; Natural Hazards ; Geoengineering, Foundations, Hydraulics ; Sustainable Development
    Description / Table of Contents: ISDR-ICL Sendai Partnerships 2015-2025 --- The ISDR-ICL Sendai Partnerships 2015-2025: Background and Content --- Forum lectures --- Rupestrian world heritage sites: Instability investigation and sustainable mitigation --- Subaerial landslide-generated waves: Numerical and laboratory simulations --- Rockfall occurrence and fragmentation --- Contribution from signatory organizations of the Sendai Partnerships --- International Consortium on Landslides (ICL) --- International Consortium on Landslides (ICL) - The proposing organization of the ISDR-ICL Sendai partnerships 2015-2025 --- United Nations Office for Disaster Risk Reduction (UNISDR) --- UNISDR‘s Contribution to Science and Technology for Disaster Risk Reduction and the Role of the International Consortium on Landslides (ICL) --- United Nations Educational, Scientific and Cultural Organization (UNESCO) --- UNESCO’s Contribution to the Implementation of UNISDR’s Global Initiative and ICL --- United Nations University (UNU) --- The United Nations University: Research and Policy Support for Environmental Risk Reduction --- World Meteorological Organization (WMO) --- Concerted International Efforts for Advancing Multi-Hazard Early Warning Systems --- International Council for Science (ICSU) --- On Future Challenges for the Integration of Science into International Policy Development for Landslide Disaster Risk Reduction --- World Federation of Engineering Organizations (WFEO) --- World Federation of Engineering Organizations Activities in Disaster Risk Reduction --- Disaster Prevention Research Institute (DPRI), Kyoto University --- National Civil Protection Department, Italian Presidency of the Council of Ministers, Government of Italy --- Understanding and Reducing Landslide Disaster Risk: Challenges and Opportunities for Italian Civil Protection --- Landslide Dynamics: ISDR-ICL Landslide Interactive Teaching Tools (LITT) --- Progress of the World Report on Landslides --- International Programme on Landslides (IPL): Objectives, History and List of World Centres of Excellence and IPL Projects --- UNESCO-KU-ICL UNITWIN Cooperation Programme for Landslides and Water-Related Disaster Risk Management. Landslides: Journal of the International Consortium on Landslides --- IPL Activities --- Advanced Technologies for Landslides (WCoE 2014-2017, IPL-196, IPL-198) --- Mechanisms of Landslides and Creep in Over-Consolidated Clays and Flysch (WCoE 2014-2017 --- Research on Heavy-Rainfall-Induced and Hydraulic-Driven Geological Hazards in China (WCoE 2014-2017). Landslide Risk Reduction in Croatia: Scientific research in the framework of the WCoE 2014-2017, IPL-173, IPL-184, ICL ABN --- Shapes and Mechanisms of Large-scale Landslides in Japan: Forecasting Analysis from an Inventory (WCoE 2014–2017 --- Retrospective and Prospects for Cold Regions Landslide Research (2012-2016) (WCoE 2014-2017, IPL-132, IPL-167, IPL-203, CRLN --- Large-scale Rockslide Inventories: from the Kokomeren River Basin to the Entire Central Asia Region (WCoE 2014-2017, IPL-106-2) --- Interventions for Promoting Knowledge, Innovations and Landslide Risk Management Practices within South and Southeast Asia (WCoE 2014-2017) --- Promoting a Global Standard for Community-based Landslide Early Warning Systems (WCoE 2014-2017, IPL-158, IPL-165) --- Model Policy Frameworks, Standards and Guidelines on Landslide Disaster Reduction (WCoE 2014-2017) --- Landslide Hazard and Risk Management (WCoE 2014-2017) --- Mitigation of Landslide Hazards in Ukraine under the Guidance of ICL: 2009–2016 (IPL-153, IPL-191) --- Development of a Hazard Evaluation Technique for Earthquake-Induced Landslides Based on an Analytic Hierarchy Process (AHP) (IPL-154) --- The Croatian-Japanese SATREPS Joint Research Project on Landslides (IPL-161)
    Pages: Online-Ressource (XXVI, 586 pages) , 372 illustrations, 350 illustrations in color
    ISBN: 9783319594699
    Language: English
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  • 35
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    Unknown
    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2016-07-08
    Description: The Internet connects billions of computational platforms of various sizes, from supercomputers to smart phones. However, the same types of data transmission can connect computational resources to much simpler sensors “at the edge of the net” that collect, analyze, and transmit data, as well as controllers that receive instructions. Devices deployed in the environment, homes and offices, and even our bodies would expand the number of connected devices to the trillions. This “Internet of Things” (IoT) underlies the vision of smart homes and buildings that could sense and transmit their status and respond appropriately (1), or track and report on the state of objects (vehicles, goods, or even animals) in the environment. However, the practical implementation of the IoT has been relatively slow, in part because all of these edge devices must draw electrical power from their local environment. We analyze the use of photovoltaics (PV) to power devices and help bring the IoT to fruition. Authors: Richard Haight, Wilfried Haensch, Daniel Friedman
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 36
    facet.materialart.
    Unknown
    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2016-04-22
    Description: So prized by the ancient Romans were Egyptian obelisks that, at one time, more of them stood in Rome than in Egypt. In the 19th century, France, Britain, and the United States—inspired by Napoleon Bonaparte's expedition to Egypt in 1798— acquired their own major obelisks from Alexandria and Luxor. Cleopatra's Needles, by Egyptologist Bob Brier, explores the engineering challenges associated with building and erecting these massive monuments. Author: Andrew Robinson
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 37
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    Unknown
    American Association for the Advancement of Science (AAAS)
    In: Science
    Publication Date: 2016-10-21
    Description: A physicist reveals the engineering marvels that underlie the modern metropolis Author: Sybil Derrible
    Keywords: Engineering
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 38
    Keywords: Engineering ; Computer simulation ; Economic theory ; Data-driven Science, Modeling and Theory Building ; Complexity ; Simulation and Modeling ; Applications of Graph Theory and Complex Networks ; Economic Theory/Quantitative Economics/Mathematical Methods
    Description / Table of Contents: Chapter 1 Financial Market --- Influence Networks in the Foreign Exchange Market --- Entropy and Transfer Entropy: The Dow Jones and the build up to the 1997 Asian Crisis --- Execution and Cancellation Lifetimes in Foreign Currency Market --- Signs of market orders and human dynamics --- Damped oscillatory behaviors in the ratios of stock market indices --- Exploring Market Making Strategy for High Frequency Trading: an Agent-based Approach --- Effect of Cancel Order on Simple Stochastic Order-Book Model --- Chapter 2 Robustness and Fragility --- Cascading failures in interdependent economic networks --- Do connections make systems robust?: a new scenario for the complexity-stability relation --- Simulation of Gross Domestic Product in International Trade Networks: Linear Gravity Transportation Model --- Analysis of Network Robustness for a Japanese Business Relation Network by Percolation Simulation.- Detectability threshold of the spectral method for graph partitioning.- Spread of Infectious Diseases with a Latent Period.-Chapter 3 Interaction and Distribution --- Geographic Dependency of Population Distribution- Spatiotemporal Analysis of Influenza Epidemics in Japan --- A Universal Lifetime Distribution for Multi-Species Systems --- Firm Age Distributions and the Decay Rate of Firm Activities --- Empirical Analysis of Firm-Dynamics on Japanese Inter-firm trade Network --- Direct participants’ behavior through the lens of transactional analysis: the case of SPEI --- Chapter 4 Traffic and Pedestrian --- Pedestrian Dynamics in Jamology --- Qualitative Methods of Validating Evacuation Behaviors --- Collective dynamics of pedestrians with no fixed destination --- Traffic Simulation of Kobe-city --- MOSAIIC: city-level agent-based traffic simulation adapted to emergency situations --- GUI for Agent Based Modeling --- Chapter 5 Social Media --- Emotional Changes in Japanese Blog Space Resulting from the 3.11 Earthquake --- Modeling of ENJYO via process of consensus formation on SNS --- A network structure of emotional interactions in an electronic bulletin board --- Scale-free network topologies with clustering similar to online social networks --- Identifying Colors of Products and Associated Personalized Recommendation Engine in e-Fashion Business
    Pages: Online-Ressource (IX, 346 pages)
    ISBN: 9783319205915
    Language: English
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  • 39
    Unknown
    Berlin, Heidelberg : Springer Vieweg
    Keywords: Engineering ; Robotics ; Automation ; Industrial engineering ; Production engineering ; Engineering economics ; Engineering economy ; Manufacturing industries ; Machines ; Tools ; Engineering ; Industrial and Production Engineering ; Robotics and Automation ; Engineering Economics, Organization, Logistics, Marketing ; Manufacturing, Machines, Tools ; Information Systems Applications (incl. Internet)
    Description / Table of Contents: Einordnung und Hintergründe --- Positionen der Sozialpartner --- Erfahrungen und Herausforderungen in der Industrie --- Forschungsfragen und Entwicklungsstrategien --- Ausblick
    Pages: Online-Ressource (VIII, 167 Seiten) , 38 Abbildungen
    ISBN: 9783662459157
    Language: German
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  • 40
    Keywords: Engineering ; Commercial law ; Automotive engineering ; Robotics ; Automation ; Community psychology ; Environmental psychology ; Engineering ; Automotive Engineering ; Robotics and Automation ; Community and Environmental Psychology ; Commercial Law
    Description / Table of Contents: Teil I Human and Machine --- Teil II Mobilität --- Teil III Verkehr --- Teil IV Sicherheit --- Teil V Recht und Haftung --- Teil VI Akzeptanz
    Pages: Online-Ressource (XIV, 732 Seiten)
    ISBN: 9783662458549
    Language: German
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  • 41
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 113-124 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A biological system usually operates under nonstable values of relevant parameters, such as pH, temperature, and ionic strength. The question therefore poses whether such fluctations do affect its relevant processes. Experimental studies on the role of random temperature fluctuations on functional encounters of biostructural polymer molecules, and consequent self-assembly of supramolecular structures, have evidenced an additional, noise-induced order of these structures. This type of effect is the result of nonlinearity in physical systems, and the case of a biosystem is especially interesting. As recent experiments have shown, spinodal decomposition resulting from thermodynamic instability may favor the onset of the supramolecular ordering process. If the random fluctuations of temperature are imposed in such conditions of thermodynamic instability, their ordering effect is further enhanced.
    Additional Material: 7 Ill.
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  • 42
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 167-180 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There are significant differences between the conditions for chemical and biochemical reactivity. There-fore, models for treating chemical reactions are mostly not suitable for investigating interactions and transformations of bio(macro)molecules. Common features of numerous processes occurring in vivo and in vitro (such as the role of water, ions, and colloids and the significance of Helmholtz energy surfaces) are outlined. Some characteristics of a model suitable for studying van der Waals interactions between biomacromolecules, based on Brownian dynamics and the Lifshitz theory, are described.
    Additional Material: 3 Ill.
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  • 43
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 181-191 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Quantum chemical studies (INDO-RHF-SCF) have been made for the resting state active sites of three closely related heme proteins, cytochrome c peroxidase (CCP), metmyoglobin (MMB), and catalase (CAT). The relative energies of the germane sextet, quartet, and doublet spin-states of each active site were calculated. Both CCP and MMB have similar heme units, consisting of an Fe(III)-protoporphyrin-IX with an imidazole and water as axial ligands. Our calculations show that the larger doming of the porphyrin, greater out-of-planarity of the iron, and the shorter iron-water distance in MMB leads to a sextet ground state with a low-lying quartet state. By contrast, the order of these two states is reversed in CCP, when a neutral imidazole is used as the endogenous axial ligand. An imidazolate ligand, on the other hand, which is an extreme representation of the H-bonding believed to occur in CCP with a nearby aspartate residue, leads to a sextet ground state with a low-lying quartet state. Assuming at least a partially anionic ligand in the intact protein, it follows that the quartet contribution to the ground state properties will be larger in CCP than in MMB. These predictions are consistent with the observed differences in the temperature-dependent magnetic susceptibility for these two proteins. The present results suggest that the experimentally observed Mössbauer resonance spectra of CCP should be reinterpreted in terms of sextet and quartet state contributions to the electric field gradient. Calculations for catalase, which has a single phenolate ligand, result in a sextet ground state with a low-lying quartet state consistent with available Mössbauer and magnetic susceptibility data. Our calculations of the Im- form of CCP show that it more closely resembles CAT. Thus, the effect of proton transfer in CCP can account at least in part for the similarities between CCP and CAT function. Minor differences in ground spin-state and electronic properties calculated for CCP and MMB, however, cannot explain why MMB does not have significant peroxidase activity. The different functions of MMB and CCP must then be due in part to other known differences in their protein environment such as polar residues around the distal ligand binding pocket of CCP, which are absent in MMB, and could help its transformation to an active oxidizing state.
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  • 44
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 223-239 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recent studies performed in our group on a classical problem of quantum chemistry, with strong implications for theoretical biochemistry and pharmacology, are here summarized. Ab initio descriptions of noncovalent interactions, and in particular H bonds and acid-base couples, have been reexamined using as novel tools the decomposition of ΔE with the inclusion of CP corrections and a further decomposition of the ΔE components into group contributions. Some results of systematic analyses performed over H-bonded dimers are reported, supplemented by a successful application of this approach to a problem of noticeable economic importance (the identification of catalysts for the industrial synthesis of tensioactives). A new feature, presented here for the first time, is the extension of the CP-corrected decomposition of ΔE to bimolecular interactions in solution.
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  • 45
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 297-303 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two new numerical methods for solving the Schrödinger equation for an N-well periodic potential are presented. One is a diagonalization method based on Floquet-Bloch formalism, and the other is a renormalized Numerov-Cooley method with periodic boundary conditions. The numerical superiority of these methods over the standard diagonalization technique is demonstrated. The methods are illustrated by applications to internal rotation.
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  • 46
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 47
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 395-407 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio MO-LCAO-SCF calculations using an STO-3G basis set were performed to find the most stable conformations of L-serine phosphate and hydrated L-serine phosphate. The most favorable conformation of L-serine phosphate is found to be one where the bond sequence O—C—C—C is trans and P—O—C—C gauche, and a very short hydrogen bond is formed between an oxygen atom of the phosphate group and a hydrogen atom of the ammonium group.For hydrated L-serine phosphate, a bridge-type hydration in which a water molecule links a phosphate oxygen and an ammonium hydrogen displays particularly low energy. In the four-hydrated L-serine phosphate anion, the most favorable conformation is such a bridged one having a rather extended configuration with regard to the bond sequences O—C—C—C and P—O—C—C.
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  • 48
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 457-457 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 49
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 50
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 495-512 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A many-body diagrammatic perturbation theory of rotation-vibration spectra is elaborated. The present approach is based on two many-body techniques, namely on the second quantization formalism (a rotating-vibrating molecule is formally treated here as a system of interacting vibrons, obeying the Bose-Einstein statistics) and the many-body diagrammatic theory of a model Hamiltonian, initially suggested in the microscopic theory of nuclei and in the last decade very frequently exploited in the accounting for the correlation effects in many electron systems. In the framework of this theory, the rotation-vibration energies are determined as the eigenvalues of a finite-dimensional model eigenproblem.
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  • 51
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 441-456 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Previous discussions of the bases and projection operators for projective representations are analyzed and alternatives are proposed. Detailed proofs are provided for a result which is often assumed or proved within unacceptable limitations, namely that the form of the projection operators which is standard for vector representations is also valid for unitary projective representations. These proofs provide necessary conditions for this result, and they are constructed in terms of the definition given for the bases of projective representations. The calculation of Clebsch-Gordan coefficients for projective representations by means of the projection operators is discussed. Whereas in the method of Dirl the work is carried out entirely in terms of the matrix representations, and the symmetrization of the bases has to be considered in a second step, all the work of this paper is conducted starting from the symmetrization of the bases of the projective representations, so that those two steps are carried out simultaneously.
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    International Journal of Quantum Chemistry 35 (1989), S. 577-580 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 35 (1989) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 35 (1989), S. 629-647 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: Two approaches in treating the weak representability problem for density operators are studied. In the first approach this problem is reduced to the minimization of a certain distance function. The second approach is based on inductive generation of linear inequalities for diagonal elements of the second-order density operators. Generalization of Kuhn-Yoseloff's results is also discussed.
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    International Journal of Quantum Chemistry 35 (1989) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 35 (1989), S. 761-767 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The approximation of hyperpolarizabilities through the use of operator inequalities is sketched. Previously applied methods to ordinary polarizabilities are extended. They lead to expressions involving moments of oscillator strength distributions related through sum rules to ground state properties. Systematic applications of new formulae are suggested.
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    International Journal of Quantum Chemistry 35 (1989), S. 839-850 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: A generalization of the Gibbs-Bogoliubov inequality F ≤ F0 + 〈H - H0〉0 for the free energy F is studied which leads to a variation principle for this quantity that may be of importance in certain computational applications to quantum systems. This approach is coupled with a study of the perturbation expansion of the free energy for a canonical ensemble with H = H0 + λV in the general case when H0 and V do not commute. The second- and high-order derivatives of the free energy with respect to the perturbation parameter λ are calculated. From the second-order term is finally obtained a second-order correction to the previous variational minimum for the free energy.
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    International Journal of Quantum Chemistry 36 (1989), S. 5-14 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The ab initio calculation has been performed with the addition pathways of HLi and its dimer to acetylene at the RHF/3-21G basis set. It shows that the reaction mechanisms of these two reactions are rather similar. In either of two reaction pathways, there is a meta-stable molecular complex near the isolated reactant state. This kind of addition can be treated approximately as the unimolecular reaction in which the molecular complex rearranges into the product. We have estimated the activation entropies and the statistical A factors of these two reactions by the use of RRKM theory. Frontier molecular orbital analysis of these two transition states reveals their HOMOS to be formed from both HOMO-LUMO and HOMO-HOMO interactions.
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    International Journal of Quantum Chemistry 36 (1989), S. 67-91 
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    Topics: Chemistry and Pharmacology
    Notes: In order to apply the TDHF equations in the matrix form we established previously, we conceive a model for which the static Hartree-Fock equations are rigorously solved; so we study problems only linked to the TDHF method, independent of any further approximation (for example, of LCAO type). This model is made of a spherical box containing electrons subject to a particular potential. We solve, numerically, the TDHF equations at different orders, and we calculate the third order hyperpolarizability tensor. We then compare our results with the ones given by a variation-perturbation method.
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    International Journal of Quantum Chemistry 36 (1989), S. 127-140 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: A explicit expression for the unitary group Clebsch-Gordan coefficients, which couple two fully antisymmetric single-column states into the two-column Gel'fand-Tsetlin states, is given in terms of isoscalar factors for the canonical subgroup chain U(n) ⊃ U(n - 1) ⊃ … ⊃ U(1). The isoscalar factors are expressed through the step numbers labeling canonical basis states and enable a straightforward construction of Gel'fand-Tsetlin states in the Clifford algebra unitary group approach, without the use of the tables for the symmetric group outer-product reduction coefficients.
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    International Journal of Quantum Chemistry 36 (1989), S. 379-389 
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    Topics: Chemistry and Pharmacology
    Notes: In this article, the Hamiltonian for the scattering of the He + H2 system is given by using the interaction potential V(X, Y, Θ) determined by experiments and the semiclassical method. From this Hamiltonian we find a dynamical algebra h6. The statistical expectation of the energy and the transition probability of H2, Pn→m, are derived; therefore, selection rules have been found easily.
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    International Journal of Quantum Chemistry 36 (1989), S. 427-427 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Notes: Recently we extended our strategy for MRD-CI (multireference double excitation-configuration interaction) calculations based on localized/local orbitals and an “effective” CI Hamiltonian for molecular decompositions of large molecules to breaking a chemical bond in a molecule in a crystal or other solid environment. Our technique involves solving a quantum chemical ab-initio SCF explicitly for a system of a reference molecule surrounded by a number of other molecules in the multipole environment of more distant neighbors. The resulting canonical molecular orbitals are then localized and the localized occupied and virtual orbitals in the region of interest are included explicitly in the MRD-CI with the remainder of the occupied localized orbitals being folded into an “effective” CI Hamiltonian. The MRD-CI calculations are carried out for breaking a bond in the reference molecule. This method is completely general. The space treated explicitly quantum chemically and the surrounding space can have voids, defects, deformations, dislocations, impurities, dopants, edges and surfaces, boundaries, etc. We previously applied this procedure successfully to the H3C—NO2 bond dissociation of nitromethane in a nitromethane crystal with extensive testing of the number of molecules that have to be included explicitly in the SCF and how many molecules have to be represented by more distant multipoles. The results indicated that it took more energy to dissociate the H3C—NO2 bond when the nitromethane molecule was in the crystal than it did to dissociate that bond in the free nitromethane molecule. In this present study we have investigated the effect of voids (both in the nitromethane molecules treated explicitly in the SCF and those in the environment represented by multipoles) on the calculated H3C—NO2 bond dissociation energies.
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    International Journal of Quantum Chemistry 36 (1989), S. 417-425 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The magnetooptical properties (B terms) vibronically induced have been calculated for a series of carbonyl compounds in the region of the first absorption band. The rules deduced experimentally for the signs and sizes of the B terms induced by vibrations of different symmetry are generally confirmed by these calculations.
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    International Journal of Quantum Chemistry 36 (1989), S. 429-453 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: A particularly compact form of the orthogonally spin-adapted coupled-cluster equations involving all singly and doubly excited clusters is derived for the general case of a non-Hartree-Fock closed-shell reference determinant. The diagrammatic approach based on the graphical methods of spin algebras is applied. The relationship of different diagrammatic procedures for spin-adaptation, employing both bare and spin-adapted two-electron interaction vertices, is discussed. A comparison with the results obtained with algebraic spin-adaption approaches is also given.
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    International Journal of Quantum Chemistry 36 (1989), S. 553-561 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The electronic properties of a one-dimensional diatomic crystal have been analyzed by using the MO-LCAO method in the tight binding approximation, with mathematical techniques involved in setting up and solving difference equations. The approach gives the exact sets of analytic solutions for both localized and nonlocalized states. The theory of surface states is developed as a characteristic value problem. To illustrate the method the surface states for a semiinfinite crystal which contains a local imperfection at the surface were examined. It appears that this method has advantages over previous methods developed to solve surface problems in crystalline lattices.
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    International Journal of Quantum Chemistry 36 (1989), S. 633-646 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: Energy levels of I2 ⃛ X van der Waals (VDW) molecules, where X is a rare gas atom (X = He, Ne) are obtained in an approximate way by using cofocal elliptic coordinates and taking the I2 internuclear axis as a quantization axis. This is the starting point to study vibrational predissociation (VP) of larger I2 ⃛ Xn (n ≥ 2) clusters, where a good energetic description may provide accurate initial conditions from which trajectory calculations can be carried out.
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    International Journal of Quantum Chemistry 36 (1989), S. 669-670 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 36 (1989), S. 659-667 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: Pariser-Parr-Pople Hartree-Fock crystal orbital calculations (both restricted and unrestricted versions) are performed for one-dimensional models of π-electron polymers. The π-electron band structures corresponding to symmetric and nonsymmetric solutions have been calculated. To investigate the influence of the form of the interelectronic interaction, the calculations were performed with the Mataga-Nishimoto (MN) formula and a modified Mataga-Nishimoto (MMN) formula for two-electron integrals. We have found that curves of the points of the minimum total energy per unit cell for the alternating models are very similar, but band structures and energy gaps are quite different when the MN formula was substituted with the MMN formula for two-electron integrals.
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    International Journal of Quantum Chemistry 36 (1989), S. 673-688 
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    Topics: Chemistry and Pharmacology
    Notes: When viewed as a square two-indexed matrix, the array of atomic orbital-based, two-electron integrals (ij|kl) is a positive semidefinite array. Beebe and Linderberg showed, in 1977, that actual or near linear dependencies often exist within the types of atomic orbital basis sets employed in conventional quantum chemical calculations. In fact, large (i.e., higher quality) bases were shown to be substantially more redundant than smaller or more spatially separated bases. In situations where there exists significant basis near redundancy, the rank (r) of the (ij|kl) ≡ Vl,J matrix of integrals will be significantly smaller than the matrix dimension M. When this occurs, it proves computationally tractable to decompose the M-dimensional matrix V into components L (V = LLT) which contain all of the information needed to form the full V matrix. The Cholesky algorithm allow such a decomposition to be carried out and forms the basis of the work described here. The method is found to be highly successful in reducing the number of integrals and integral derivatives that must actually be calculated. In particular, results on the C2 molecule indicate that the algorithm can be superior to traditional methods of integral derivative generation if the orbital basis is large enough to contain appreciable near redundancy. In contrast, results on benzene with a more spatially delocalized basis show that conventional methods are preferred whenever substantial basis (near) redundancy is not present.
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    International Journal of Quantum Chemistry 36 (1989), S. 773-790 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: An analysis of the pathways and intermediates for the epoxidation of olefins using a Ru(IV)-oxo model complex is presented. Simple bonding concepts, coupled with INDO/1 semiempirical MO calculations, provide a description of the metal-oxo/olefin interaction that agrees well with experimental facts. Concerted [1 + 2] and [2 + 2] pathways are investigated and found to lead to unfavorable orbital interactions as with organic analogues. Nonconcerted process (those in which one bond is formed before the second), which connect the two concerted pathways, are preferred. A nonconcerted [1 + 2] pathway is preferred over a nonconcerted [2 + 2] pathway on the basis of less steric repulsions between the olefin and the metal ligands. Also, all open structures (those with one C—O bond formed) investigated minimized to bound epoxides. In the most favorable pathway, a nonconcerted [1 + 2] pathway, radical cation character on the terminal carbon increases as the nonconcerted process is induced. Preference for the bound epoxide intermediate over the oxometallocycle is simply explained by partial charge considerations.
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    International Journal of Quantum Chemistry 35 (1989), S. 701-701 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 35 (1989), S. 709-710 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 35 (1989), S. 735-743 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: Since the overlap integral between two functions in position space is the same as the overlap integral between their counterparts in momentum space, there is an intimate connection between orthonormalization procedures in the two spaces. It is pointed out that in certain cases this situation can be used to simplify the orthogonalization.
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    International Journal of Quantum Chemistry 35 (1989), S. 769-778 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: After a brief review of the historical development of the concept “antiparticle,” some recent theoretical results on CP violation are reviewed.
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    International Journal of Quantum Chemistry 35 (1989), S. 813-825 
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    Topics: Chemistry and Pharmacology
    Notes: The ground (N) state and the 1B1u(V) excited state of planar ethylene have been studied at the CPF and MR-SDCI levels of theory, using an extended CGTO basis set of the ANO type. The investigation especially addresses the near-degeneracy problem in the ground state and the coupling between the diffuse character of the π* orbital and the amount of correlation included in the wave function of the V state. The MR-SDCI results yield a vertical excitation energy in the range 7.8-8.0 eV, whereas the CPF result is 7.9 eV. The best MR-SDCI result for 〈1π*‖z2‖1π*〉 is 7.8, whereas CPF calculations based on MR-SDCI INOS give the value 6.7. It is clear from the results that these numbers have not converged and that more extended calculations than was possible in the present work would yield an even more compact wave function.
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    International Journal of Quantum Chemistry 35 (1989), S. 869-885 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: Self-consistent-field (SCF) wave functions are used to calculate cross sections for the elastic and inelastic scattering of fast electrons and x-rays from CH4 and C2H2 molecules. The effects of basis set choice and free rotation on these cross sections are investigated. The utility of an approximate scheme to correct SCF inelastic cross sections for the effects of electron correlation is examined. The probability density for the interelectronic distance, or radial intracule density, is obtained and discussed.
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    International Journal of Quantum Chemistry 36 (1989), S. 15-18 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The problem of the validity of the mass-velocity operator in computational quantum chemistry is discussed. The opinion that the mass-velocity operator is incorrect is shown not to be well founded.
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    International Journal of Quantum Chemistry 36 (1989), S. 35-48 
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    Topics: Chemistry and Pharmacology
    Notes: A spin-free polynomial representation of antisymmetrized geminal products is presented for several cases. In particular, products of identical geminals, which possess different spin multiplicity, are considered. The cases of singlet geminals, singlet geminals with one or two triplet geminals coupled to the lowest possible spin multiplet, and triplet geminals coupled to an arbitrary multiplet are considered in detail, and explicit polynomial representation is given.
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    International Journal of Quantum Chemistry 36 (1989), S. 61-65 
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    Topics: Chemistry and Pharmacology
    Notes: The Riccati equation is shown to be suitable for obtaining implicit approximate analytic expressions for the eigenvalues of quantum-mechanical systems. The Hamiltonian operator H = (1/2)p2 - (Z/r) + λr2 is used as a test example, and the resulting formulae are modified to deal with the Zeeman effect in hydrogen.
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    International Journal of Quantum Chemistry 36 (1989), S. 49-60 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A perturbative SCF CI treatment to obtain energy levels of coupled oscillator systems is proposed. The method uses the virtual SCF basis set, and the SCF equations are solved by means of a perturbative treatment that provides the diagonal matrix elements involved in the CI calculation. The off-diagonal matrix elements are calculated using a commutation relationship derived from exact quantum theorems. Numerical results for several systems are obtained and compared with those from others SCF, SCF CI, and variational treatments.
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    International Journal of Quantum Chemistry 36 (1989), S. 179-186 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: A recently proposed (semiclassical) classical path method for treating reactive scattering is reviewed. This method exploits properties of hyperspherical coordinates which allow a collision coordinate to be defined without reference to the arrangement of the particles. The coordinate space is divided into classical and quantal subspaces such that the description of the “arrangement” is quantal. Selected results are presented for the three-dimensional D + H2 → HD + H reaction.
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    International Journal of Quantum Chemistry 36 (1989), S. 141-155 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report here a theoretical formulation of the transport of excitation energy in a three-dimensional molecular crystal containing one impurity. The excitation is assumed to be localized in the jth site at time t, and the expression for the probability of finding the excitation at some other site j′ at a later time t′ is derived. The probability is given by the correlation function \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat P_j (t)\hat P_j (0)} \right\rangle $\end{document}, where \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat P_m } \right\rangle $\end{document} represents the site projection operator, |m〉 〈m|. In our derivation we neglect the interaction among excitons of different bands, account for the presence of the impurity by adding a small perturbation term to the pure crystal Hamiltonian, and calculate the exciton solutions through first order. We consider a general impurity; that is, the trap depth is nonvanishing and may even be complex. The exciton-phonon interaction is taken to be linear in lattice displacement vectors; we assume that the short time behavior of \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat X} \right\rangle _{{\rm phonon}} $\end{document} gives the dominant contribution to the physical property X being studied and solve the dynamical problem by using a time-dependent effective potential consisting of fluctuations around the equilibrium average exciton-phonon interaction. Several limiting cases are briefly discussed.
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    International Journal of Quantum Chemistry 36 (1989), S. 169-178 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of a new time-dependent ket, variationally determined as a linear combination of Slater determinants associated with an electric field variant factor, provides an efficient technique for the calculation of dynamic polarizability tensors. Including electron correlation, the method is applied to the evaluation of the frequency-dependent polarizability of H2O and N2 and can be used even when the photon energy is near the excitation energy. With relatively small basis sets, calculated polarizabilities and resonance frequencies are in good agreement with experimental values for H2O but have to be improved for N2.
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  • 86
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    International Journal of Quantum Chemistry 36 (1989) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 87
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    International Journal of Quantum Chemistry 36 (1989), S. 189-190 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 88
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    International Journal of Quantum Chemistry 36 (1989), S. 213-223 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Configuration interaction (CI) calculations are carried out for He atom and H2, LiH, and BH molecules in order to obtain the value of the charge density at the nucleus by the use of the Hiller-Sucher-Feinberg (HSF) identity. The HSF density also can be calculated with the double perturbation theory based on the Møller-Plesset-type theory and also on the Epstein-Nesbet type. It is found that each value of the HSF density for these perturbative corrections is very similar to the corresponding value by the CI with single- and double-electron excitations. Especially for the He atom, the HSF density value by the full-CI wave function coincides with the exact value of the charge density in three significant figures. The electron correlation effects are found to be small but cannot be ignored in the HSF density. It can be shown that the superiority of the HSF density over the usual delta-function-type density is excellently confirmed.
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  • 89
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    International Journal of Quantum Chemistry 36 (1989), S. 265-275 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hyperfine coupling constants (HFCC) of the 19F and 35Cl atoms and the 19F2- and 35Cl2- radical anions have been calculated by the unrestricted Hartree-Fock (UHF) method using polarization and diffuse functions with contracted double-zeta as well as uncontracted basis sets. The Adip values are fairly insensitive to changes in the basis set and show good accordance with experimental and other theoretical studies. The isotropic HFCCS aN of 19F, 19F2-, and 35Cl2- show strong dependence on d functions and the state of contraction of the s, p set. Spin-projected UHF wave functions lead to better agreement with experiment.
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  • 90
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pi interaction in complexes of (S)-methyl N-(2-naphthyl)alaninate with (S)- and (R)-N-(3,5-dinitrobenzoyl)leucine n-propylamide was investigated with Hartree-Fock and second-order Møller-Plesset perturbation theory calculations using the STO-3G basis set. For each complex, the geometry of the model of the pi interaction (i.e., naphthalene and 1,3-dinitrobenzene) was derived directly from the complex geometry which was relaxed by the semiempirical quantum-mechanical AM1 method. At the level of treatment used herein, our results are in agreement with our earlier AM1 interaction energy calculations in which the pi interaction, one of the three primary interactions proposed in models of the aforementioned complexes, is attractive and of equal strength (ca. 0.8 kcal/mol) in both complexes.
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  • 91
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    International Journal of Quantum Chemistry 36 (1989), S. 319-323 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The solitonic models of proton transfer in a molecular hydrogen-bonded chain have been examined with respect to the shape of protonic interaction potential. The kink-like excitations with quadratic, quartic, Morse, and Toda interactions are reported and analyzed.
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  • 92
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    International Journal of Quantum Chemistry 36 (1989), S. 455-472 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electronegativity χ and hardness η for 54 atoms and their positive and negative ions are calculated by means of self-interaction-corrected DFT including correlation terms. The exchange potential energy is treated by local spin density approximation corrected to account for self-interaction effects as suggested by Rae. The highest occupied orbital eigenvalues for ions are identified to the chemical potential μ± for positive and negative charged atoms depending upon the developing charge process. Values of χ±δ and η± for the different ionic species are given for several values of δ. Average values for 〈χ〉 and 〈η〉 in the sense of Mulliken finite formula for neutral atoms are also tabulated and compared with Mulliken values from experimental data. The agreement among them is almost quantitative.
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  • 93
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    International Journal of Quantum Chemistry 36 (1989), S. 537-537 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 94
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    International Journal of Quantum Chemistry 36 (1989), S. 545-552 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Oxygen clusters of the equilateral ring types On and their negative ions On- are studied by the recently developed pictorial-topological quantum chemistry method, VIF (valency interaction formulas), of this author. The species are found to be of high energy relative to separated oxygen atoms, the cause being evident from the VIF pictures. The odd n rings should be at local minima but are not likely to have observable negative ions. The even n rings have distortional instabilities, yet their negative ions are more likely to be observed as transients in beam experiments.
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  • 95
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    International Journal of Quantum Chemistry 36 (1989), S. 587-598 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The possible conformational changes of L-serine phosphate due to the interaction with ammonia are investigated by means of ab initio MO-LCAO-SCF calculations, using a supermolecule approach and an STO-3G basis set. The most favorable conformation of a four-hydrated L-serine phosphate anion is found to be changed by the binding of an ammonium ion. Cointeraction of ammonia and NH4+ suggests another conformational change through the displacement of the bridging water molecule of the polyhydrated L-serine phosphate anion.
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  • 96
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    International Journal of Quantum Chemistry 36 (1989), S. 671-672 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 97
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    International Journal of Quantum Chemistry 35 (1989), S. 267-275 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a simple model for calculating the interatomic interaction energies in the electron gas approximation. We use a generalization of the supermolecular electronic density which includes a density overlap term. We present numerical calculations for the He-He interaction as an illustration of the method.
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  • 98
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    International Journal of Quantum Chemistry 35 (1989), S. 315-324 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 9-Amino-1,2,3,4-tetrahydroacridine (THA), a potent cholinesterase inhibitor, was recently used in the treatment of Alzheimer's disease. On attempting to prepare a dihydropyridine ⇆ pyridinium salt-based redox chemical delivery system (CDS) to enhance brain delivery of THA, several of the practical synthetic challenges were examined by using a theoretical MO approach. The structures, reactivities and stability of THA, derivatives of THA and a model compound, 4-aminopyridine, a simple dibasic heterocyclic amine, were studied in the framework of the AM-1 approximation. The study included the possible protonated forms of THA and 4-aminopyridine. The calculated heats of formation showed that ring nitrogen protonated forms are more stable for both THA and 4-aminopyridine. The calculated heats of formation showed that ring nitrogen protonated forms are more stable for both THA and 4-aminopyridine, consistent with experimental results. Electron delocalization is responsible for the remarkable stability of these molecules and for the observed lack of reactivity of the amino group, both in the basic and protonated forms. The site of N-alkylation of the 9-nicotinamide derivative of THA (an intermediate in the synthesis of THA-CDS) is controlled by electronic, thermodynamic, and steric factors.
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  • 99
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Structural parameters of a set of five thiocarbonyl molecules in the lowest nπ* states are calculated by using a generalized orbital optimization algorithm (a variant of the orthogonal gradient method) in an INDO MCSCF framework. Transition energies, singlet-triplet splittings, planar inversion barriers, and dipole moments in nπ* states of different spin multiplicities are reported. Predicted structural features agree reasonably well with available experimental or theoretical data. Some interesting trends are noted in the computed inversion barrier heights, singlet-triplet splittings, and dipole moments in nπ* states.
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  • 100
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    International Journal of Quantum Chemistry 35 (1989), S. 703-703 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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