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  • 1
    Publikationsdatum: 2021-05-19
    Beschreibung: 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.
    Beschreibung: 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.
    Beschreibung: Published
    Schlagwort(e): Researchers ; Engineering ; Fish processing ; Canned food ; Rector ; Proteins ; Hydrolysis
    Repository-Name: AquaDocs
    Materialart: Journal Contribution , Refereed
    Format: pp.91-95
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  • 2
    Publikationsdatum: 2021-05-19
    Beschreibung: 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.
    Beschreibung: Published
    Schlagwort(e): Engineering ; Fishing gear ; Fishing fleet ; Fishing vessels ; Trawlers ; Anchovy fisheries ; Sprat fisheries ; Purse fishing ; Commercial species ; Mullets
    Repository-Name: AquaDocs
    Materialart: 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
    Publikationsdatum: 2018-08-17
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 4
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2018-08-17
    Beschreibung: 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.
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 5
    Publikationsdatum: 2018-09-07
    Beschreibung: 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.
    Schlagwort(e): Engineering
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 6
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2018-09-14
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 7
    Publikationsdatum: 2018-09-14
    Beschreibung: 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.
    Schlagwort(e): Engineering
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 8
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2018-04-27
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 9
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2018-09-14
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 10
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2018-03-09
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 11
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2018-01-19
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 12
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-06-23
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 13
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-06-23
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 14
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-06-16
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 15
    Publikationsdatum: 2017-06-23
    Beschreibung: 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.
    Schlagwort(e): Engineering
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 16
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-11-24
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 17
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-12-01
    Beschreibung: 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.
    Schlagwort(e): Engineering
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 18
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-12-01
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 19
    Publikationsdatum: 2017-12-01
    Beschreibung: 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.
    Schlagwort(e): Engineering
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 20
    Publikationsdatum: 2017-05-12
    Beschreibung: 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.
    Schlagwort(e): Engineering
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 21
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-05-12
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 22
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-02-17
    Beschreibung: 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
    Schlagwort(e): Engineering
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 23
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-07-21
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 24
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-07-21
    Schlagwort(e): Engineering
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    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 25
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-05-26
    Schlagwort(e): Engineering
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 26
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2017-11-10
    Schlagwort(e): Engineering
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    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 27
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    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2016-07-08
    Beschreibung: 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
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 28
    facet.materialart.
    Unbekannt
    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2016-04-22
    Beschreibung: 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
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 29
    facet.materialart.
    Unbekannt
    American Association for the Advancement of Science (AAAS)
    In: Science
    Publikationsdatum: 2016-10-21
    Beschreibung: A physicist reveals the engineering marvels that underlie the modern metropolis Author: Sybil Derrible
    Schlagwort(e): Engineering
    Print ISSN: 0036-8075
    Digitale ISSN: 1095-9203
    Thema: Biologie , Chemie und Pharmazie , Geologie und Paläontologie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik
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  • 30
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 131-139 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An analytical approximation for the hypersurface E (pr-approximation) is given using the two- and three-center-functions pλμ and rμνλ, which is valid for any number N of atoms and is invariant with respect to the number of centers in its analytical structure (rule of construction). This is valid too if N is reduced either by the association of atoms or by transitions to infinity. pλμ can be fixed by two-center-systems. But rμνλ is still free except for the fulfilling of some simple requirements. The rule of construction proposed for E is an example for using so-called analytical computers.
    Materialart: Digitale Medien
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  • 31
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 149-167 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster analysis of the “complete” configuration interaction wave functions of the π-electronic models of benzene and butadiene obtained with a semiempirical method of the Pariser-Parr-Pople type using three different parameterizations. For butadiene the calculations are carried out with Hückel, Hartree-Fock, and Brueckner molecular orbitals. The results clearly indicate that Sinanoǧlu's statement [1, 2], concerning the relative unimportance of the linked parts of the tetraexcited state coefficients in the ci expansion, is justified for these delocalized systems.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
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  • 32
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 219-224 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Some calculations are presented on the hydrogen bond using a perturbation theory approach. Results confirm indications of earlier work that perturbation theory is capable of giving a reasonable description of hydrogen bonded systems.
    Zusätzliches Material: 1 Ill.
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  • 33
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 34
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 35
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 297-301 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The expansion of the wave function for the 23S state of the two-electron atom in the neighbourhood of the singularity at r1 = r2 = 0 is considered. The restrictions imposed on the variational functions by this expansion are discussed. For the 23S state of He, Li+, N5+ the behaviour of the variational function based on the Fock expansion in the neighbourhood of this singularity is investigated. The agreement of the variational coefficients with the theoretical coefficients is satisfactory. The calculated values of E and 〈δ(r2)〉 for He, Li+, N5+ are given.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 36
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 317-325 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method of calculating the energy of the long-range interaction between atoms and charges is presented. Simplification of the solution of the perturbation equations is achieved by a formal use of the “Double-Perturbation Method”. Numerical results for the energies of the 2pσ state of HeH+2 are obtained.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 37
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 38
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 445-483 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An earlier analysis of the canonical form of a pair of invertible operators obeying the exchange rule \documentclass{article}\pagestyle{empty}\begin{document}$$ AB = \omega BA $$\end{document} is extended to cover a set of operators, between each pair of which a relation of this type exists; and for which a power of each operator is the unit matrix. Such relations define a system which may be regarded as a generalization of the Dirac matrices of relativistic quantum mechanics. We concentrate upon the group theoretic aspects of such a system and its matrix representations. Applications arise from the fact that all projective representations of finite abelian groups take the form of a Dirac Group. In particular, the representations of the magnetic space groups, which are projective representations of the lattice groups, arise in this manner.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
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  • 39
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 13-15 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 40
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The π-electronic properties of furan, oxazole, benzofuran, benzoxazole, anthranil, and dibenzofuran are calculated by the semiempirical self-consistent-field molecular orbital method. A single set of parameters is found which satisfactorily reproduces the π → π* electronic transition energies and other π-electronic properties.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 41
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 67-71 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Alternatives to the Mulliken method of partitioning the overlap charge density in self-consistent charge molecular-orbital calculations are examined. It is found that more realistic methods may lead to significantly different self-consistent charges, and different ordering of the electronic energy levels.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 42
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 621-634 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Generalizing the method of Hirschfelder, Curtiss and Bird for the calculation of the polarizability of molecules, we have calculated both the diagonal and off-diagonal polarizability tensor elements of the nucleotide bases and base pairs. In the course of calculations also the components of the permanent dipole moments have been computed for these systems.On the basis of the results obtained we have determined also the critical field strengths necessary to break off a base pair and thus to induce the unwinding of the DNA double helix. According to the data obtained, a field strength of the order 108 V/cm can induce the unwinding of DNA if its direction lies in the plane of the base pairs.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
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  • 43
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electronic spectrum of biphenylene has been studied theoretically. The investigation is based on the semi-empirical LCAO SCF MO method with various degrees of approximations. The results have been analysed with regard to the following two factors: (a) The difference in effective electronegativity between the carbon atoms in the four-membered ring and the other carbon atoms in the molecule. (b) The inclusion of doubly excited configurations in the description of the π-electronic molecular states. The theory satisfactorily interprets the excitation energies and the nature of the electronic transitions. The predictions are particularly affected by the inclusion of the doubly excited configurations. On the basis of these results, the empirical parameters used are discussed.
    Zusätzliches Material: 4 Ill.
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  • 44
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 73-78 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An adiabetic theory of spin lattice relaxation is proposed. It is shown that if one takes account of the adiabatic adaptation of the electrons to the motion of the ionic complex the motor of the relaxation is not the crystalline potential modulation but the fluctuation of the effective magnetic field produced by the complex near the paramagnetic system.
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  • 45
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 107-113 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using the natural orbital representation and optimizing the exponents in the Slater-type orbital basis, configuration interaction type wave functions for the helium atom are given which combine compactness and high accuracy.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
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  • 46
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 141-143 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 47
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 185-194 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Polarization is shown to play a non-negligible role in two properties of the ground state of benzene-iodine type complexes: their dipole moment, and the halogen infrared spectrum. These results, compared with preceding results concerning π-π complexes, suggest that the ground-state properties of charge-transfer complexes should not be interpreted exclusively by the usual resonance mode.
    Zusätzliches Material: 2 Ill.
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  • 48
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 225-230 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The zero-field splitting parameters D, E, and D* are calculated theoretically for four phenyl naphthalenes. Esr measurements show that the theoretical calculations are in good agreement with experiment. Comparison of the theoretical and experimental results gives some insight into the geometry of these molecules in their lowest triplet state.
    Zusätzliches Material: 2 Tab.
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  • 49
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The quantum theory of the Faraday effect or magnetic rotatory power is set up for diamagnetic molecules and is based upon a variation-perturbation method which, unlike the usual Dirac perturbation theory, needs only the knowledge of the wave function ψ0(0) of the ground state of the non-perturbed molecule. The principle of this theory includes in the expression of the perturbed wave function, vectors which characterize the contribution of the different fields of perturbation. The quantities which descríbe the Faraday effect, obtained from the calculation of the electric and magnetic macroscopic dipole moments, are expressed from ψ0(0) and the vectors precedently introduced. They are determined by a variation calculus.
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  • 50
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 503-511 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The ground state wave-function of a two electrons atom may be represented to any accuracy by a 1S projected Slater determinant built on hypercomplex spin-orbitals.
    Materialart: Digitale Medien
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  • 51
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 535-535 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 52
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 553-568 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Single-exponential functions of the forms 1s̄ = 1s, 2s̄ = N1(2s + b1s + a3s), 2p̄ = N2(2p + c3p) are introduced as an alternative to the Slater orbitals 1s, 2s, 2p for the atoms of the first period. The orbitals are intended for molecular calculations and the parameters a and c should be chosen in order to make the basis consistent with a given preliminary description of the molecule: see Part I, G. Del Re, Intern. J. Quantum Chem. 1, 293 (1967), but, first of all, a study of their behavior in atomic systems is necessary. Therefore orbital exponents and total atomic energies are determined by optimization: the promotion coefficients a and c are zero for best-atoms and the functions become strictly hydrogen-like orbitals. Comparisons are allowed with Slater's, Roothaan's, Ransil's and SCF orbitals.Given promoted 2s̄ and 2p̄ orbitals on carbon atoms in a carbon-carbon sigma bond, we fix the coefficient a and c in order to obtain one center sp orbitals orthogonal to one another. These are discussed, mapped and compared with the two center hybrids obtained by the Löwdin orthogonalization.
    Zusätzliches Material: 6 Ill.
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  • 53
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Procedures are presented which are expected to produce good numerical lower bounds to eigenvalues for Hamiltonians having continuous spectra. Further, it is observed how these lower bounds can be utilized in other estimation methods.
    Materialart: Digitale Medien
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  • 54
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 651-661 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A general formalism is presented for the determination of the optimum natural orbitals within the various strongly orthogonal geminals of a wavefunction describing a 2N-electron closed-shell molecule or atom. The relationship to Hartree-Fock-Roothaan theory is established; the algorithm that is developed is quadratically convergent to the desired result, and does not ignore off diagonal Lagrangian multipliers, or require an infinite series of 2 × 2 orthogonal transformations of the original basis.
    Materialart: Digitale Medien
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  • 55
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 711-722 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The generalized algebraic eigenvalue problem (A - λB)x = 0 arises in the use of the variation method in quantum mechanics. If, within the limitations of the computer word-length, the basis set used to expand the trial wave function is linearly dependent, the matrix B becomes singular. Three different algorithms designed to deal with this difficulty have been investigated, paying special attention to the problem of identifying which members of the basis set are effectively linearly dependent. The advantages and limitations of each method are discussed.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 56
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using the Rayleigh-Schrödinger perturbation formalism, expressions are obtained for the nth order energy and the nth order wave function. No restrictions are placed on the degeneracy of the state or the order of perturbation in which the degeneracies are resolved. By the use of suitable operators, the formulae are expressed in compact form.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 57
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 823-849 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The long range intermolecular forces in terms of the interaction energies between two conjugated molecules are computed and discussed for the cases: (a) a point charge and ethylene, (b) two ethylene molecules, (c) two hexatriene molecules, (d) two benzene molecules, (e) two naphthalene molecules, and (f) two polar merocyanine molecules. The calculations are based on Buckingham's theory of long range intermolecular forces and the author's values for multipole moments and polarizabilities presented previously. The advantage of the treatment is: asymmetric molecules are correctly described and the intermolecular potential is better approximated than by the usual dipole approximation.
    Zusätzliches Material: 17 Ill.
    Materialart: Digitale Medien
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  • 58
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 59
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 781-793 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Radiation damping of three atoms in a radiation field is studied for both a linear and closed-chain configuration. One atom of the system is initially excited. Use is made of the Heitler-Ma perturbation procedure up to second order. The discussion is developed in terms of the symmetry of the interactions within the system. The interactions arising from dipole transitions perpendicular to the plane of the closed chain are shown to be similar to the interactions in a two-atom system, and the results are extended to cover larger rings.
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  • 60
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1064-1066 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 61
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1-2 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 62
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 45-56 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The configuration interaction method has been applied to the H2 and H3 systems. The effect of increasing the size of the atomic Slater-type orbital basis has been studied. A minimization procedure with respect to orbital exponents has been carried out.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 63
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 93-105 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The rotational projection operator previously introduced [12] serves here to build up an explicit formula for the non-relativistic energy associated with a spin-projected determinant. Corresponding orbitals are used throughout, and interchange of configuration space and Euler angles integrations provides rapidly an energy expression previously obtained either by use of Löwdin's projector (via first- and second-order density matrices (8)) or by mixed space and spin permutation operator (GF method (9)).
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 64
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 893-901 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The protonic conductivity in ice crystals is considered within the framework of strong coupling developed earlier by the present authors for semiconductors with narrow bands and strong coupling of electrons with phonons. The generalization for a two-band model is developed. The model used is the one described by Gosar and Pintar, the principal feature of which is the concept of the protonic conduction bands. The analytical expression for the protonic mobility is given. The results of the theory are in qualitative agreement with the experimental data.
    Materialart: Digitale Medien
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  • 65
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 931-943 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An extended method of calculation for two shells of atomic electrons, based upon the use of non-orthogonal radial orbitals, is presented. The rules for going over from the radial integrals of the ordinary method of calculation to the linear combinations of radial integrals of the extended method of calculation are given. The numerical calculations are carried out for the ground states of lithium- and beryllium-like atomic systems.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 66
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1013-1025 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: All-electron SCF-LCAO-MO computations for diazomethane, ketene and allene are presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 67
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1055-1058 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 68
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1067-1068 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 69
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 70
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method for the determination of the virtual orbitals for configuration interaction is described. This method is a generalization of the one used by Watson in 1960 for the ground state of the beryllium atom. The important point in the method is to complete the set of functions used successively. As an illustration the method is applied to the ground state of the beryllium atom. The method seems to be efficient.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
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  • 71
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 57-66 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Variational upper and lower bounds for the overlap between an approximate and the true wave function are proposed, and it is shown that the error bounds introduced recently by Gordon are special cases of the variational formulas.
    Materialart: Digitale Medien
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  • 72
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 79-92 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The π-electron distributions, spin densities, and energies of the first triplets of the nucleotide bases, uracil, thymine, cytosine, adenine, and guanine, were investigated in various semiempirical approximations. Results are presented for calculations using the semiempirical form of the closed-shell SCF configuration interaction method, of the different orbitals for different spins (unrestricted Hartree-Fock) treatment, with and without spin projection, and of the Roothaan's open-shell procedure.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 73
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 635-650 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Iterative methods for the calculation of the lowest eigenvalue and the corresponding eigenvector are derived from the partitioned Schrödinger equation in matrix form. While they have a formal similarity to the Brillouin-Wigner perturbation expansion, they converge for a much wider class of matrices. The double iteration methods (DIM and DIMA) lead to a series of upper and lower bounds to the desired lowest eigenvalue in accordance with Löwdin's bracketing theorem and can be used in a strategy which insures convergence to the solution for arbitrarily large perturbations. A much more efficient single iteration method (SIMA) produces the proper solution even for numerically very ill-conditioned matrices (large offdiagonal elements and small separation of the diagonal elements from the lowest). An important feature of the iterative methods is their insensitivity toward roundoff errors which makes them especially suited for very large matrices, where direct diagonalisation, for example by the Jacobi method, is impracticable.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 74
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 699-710 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A generalization of a theorem on off-diagonal hypervirial relations is obtained and is used to demonstrate when to expect exact solutions of eigenvalue problems using the hypervirial method. Links are established between the hypervirial method and other approximation methods. The harmonic oscillator and hydrogen atom problems are given as examples.
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  • 75
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 750-750 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 76
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1001-1012 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The mirror reflection symmetry which consists in the correlation of the substitution j → -j -1 with the reflection of the coordinate system and of m → -m with the reflection of the space with respect to the xy-plane has been applied to the quasi-spin formalism. The phases of the wave functions of the shell of equivalent atomic electrons treated as partially filled, as they relate to those when the same shell is treated as almost filled, have been established. The mirror reflection symmetry has been generalized for the supplementary quantum numbers used for distinguishing the terms of the same kind. The phases of the coefficients of fractional parentage of almost filled shell enabling us to determine them from those of partially filled shell have been specified. Corresponding phase relations for the matrix elements of operators have also been considered.
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  • 77
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1058-1061 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 78
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 749-749 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 79
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 751-751 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 80
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 767-780 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The explicit form of a projection operator constructed from a linearly dependent set is found. The relationships with canonical orthonormalization and with the cofactor matrix of the set's metric matrix are discussed. Similar expressions are obtained for the inner projection of a positive definite operator using a linearly dependent set.
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  • 81
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 269-287 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 82
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 327-347 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This paper examines the relationship between the topographical features of a molecular charge distribution and the kinetic energy of the system. Specifically, the spatial contributions to the kinetic energy are related to the Laplacian of the total charge density and to the gradients of the natural-orbital densities. It is concluded that a necessary requirement for molecular stability is the existence of a net negative curvature for the molecular charge distribution in the internuclear region. It is shown that the charge density accumulated in the internuclear region of a stable molecule is distributed in such a way as to keep the accompanying increase in the kinetic energy to a minimum. A comparison of the contributions to the kinetic energy from the atomic and molecular charge distributions indicates that in the formation of a stable molecule the contribution from the molecular charge density in the binding region is decreased relative to that of the atoms.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 83
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 489-492 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method for the evaluation of the Fourier transform of two-center functions is presented.
    Materialart: Digitale Medien
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  • 84
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 513-521 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A translation is made of spin projection methods into the language of second quantization. This leads to a new formula for the Sanibel coefficients and expressions convenient to use for automatic calculation of spin projections.
    Materialart: Digitale Medien
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  • 85
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 537-551 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The problem of evaluating the long range terms (electrostatic, polarization, dispersion) of the interaction energy between molecules at intermediate distances (i.e. distances of the order of magnitude of the molecular dimensions) is considered. Instead of being approximated by its dipole part, the exact interaction Hamiltonian is treated as proposed by Longuet-Higgins [11], i.e. the matrix elements are interpreted as electrostatic interactions between state and transition charge distributions. These charge distributions are approximated in a systematic way by sets of point charges (localized on the atoms) or sets of dipoles (localized on the bonds). The various contributions to the energy may then be expressed in terms of atomic net charges and bond polarizabilities. More refined approximations of the charge distributions could be used and correspondingly improved formulae could be derived: as an example, a formula for the σ-π dispersion energy is derived, where the σ charge distributions are approximated by bond transition dipoles (leading to σ bond polarizabilities in the final formula) while the π charge distributions are approximated by atomic charges.
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  • 86
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1061-1064 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 87
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 881-887 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The ethylene molecule has been investigated by means of the General SCF-MO-LC(LCGO) Program System for 12 different nuclear positions, taking all electrons into account. The equilibrium distances and angles as well as all force constants of the totally symmetric vibrations with the corresponding frequencies have also been calculated.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 88
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 983-999 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Semi-empirical calculations of the π-band structure of planar and three-dimensional graphite are described. Special attention is given to the significance of band parameters. The theoretical results are in good agreement with experiment.
    Zusätzliches Material: 15 Tab.
    Materialart: Digitale Medien
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  • 89
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Expressions of the matrix elements of the spin-other-orbit and spin-orbit interactions for the various multiplets of all the states of ƒ2- and ƒ3-electron configurations are reported and used to evaluate the Hartree-Fock values of these interactions in the neutral atoms Ce(4ƒ2), Pr(4ƒ3), Ho(4ƒ11) and Er(4ƒ12). The required values of the spin-spin parameters M(K)s, and the spin-orbit parameter ζ for these atoms were obtained using numerical Hartree-Fock wave functions.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 90
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1069-1070 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 91
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 17-24 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
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  • 92
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 25-32 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The method of calculating wave functions for an electron-nucleon system by a variational method originally suggested by Born and Oppenheimer [1] is rigorously investigated. As an application we sketch the calculation of a simple nonadiabatic wave function for the system.
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  • 93
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 246-246 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 94
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 303-316 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Methyl groups in flavins are best treated by the group-orbital approximation. The pseudo-heteroatom approximation overestimates methyl hyperconjugation with the Pariser-Parr-Pople SCF-MO method. Singlet π → π* transition energies are calculated by various MO methods with differing degrees of sophistication, and the results from the P—P—P method agree reasonably with the experimental values. 2- and 4-thioflavin analogs are also treated satisfactorily. The effects of position and number of the methyl groups on the spectra of flavins are described in detail. Rough estimates of the n → π* energies of flavins suggest that the lowest singlet excited state is (π, π*), consistent with the fluorescence and phosphorescence polarization data.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 95
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 349-370 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The convergence radius of the series expansion for the energy of H2+ in the δ-function model (in terms of the perturbation parameter μ/λ, where μ is the charge of the perturbing nucleus and λ the fixed charge of the other nucleus) is investigated. A lower bound of this convergence radius (possibly equal to it) previously defined by Robinson [5] is studied analytically as a function of the internuclear distance R and computed numerically. The results differ strikingly from those previously obtained by Robinson who used a simplified but poorer lower bound: in contrast with this poorer bound, the one studied in the present paper is larger than for I every R, from which fact it may be concluded that, contrary to Robinson's previous result, the series expansion of the energy, in the δ-function model under consideration, still converges when μ = λ for every R.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 96
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 123-130 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The first part of this paper gives an introduction of different kinds of atomic associations. Furthermore it will be shown that partial systems of united atoms are not only described by their nuclear-charge number, but additionally by their number of electrons. Both characteristics of a partial system of atomic associations may lead to an apparent multiple-valuedness in the transitions between atomic associations. It is shown that the multiple-valuedness of the atomic associations can be understood and eliminated within the Born-Oppenheimer-approximation, which leads to the concept “energyhypersurface”. An example is given by the system {He, H, H, H}+.
    Zusätzliches Material: 2 Ill.
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  • 97
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 98
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 195-204 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this paper a variational principle proposed by Hall [1] is shown to be a minimum principle for coulombic systems. Into this principle it is possible to admit a larger class of trial wave functions than is possible in the conventional variational treatment, including wave functions with discontinuities. It is further shown that the upper bounds given by this treatment are always at least as good as that given by the Rayleigh-Ritz method.The theory is then applied to the hydrogen atom and upper bounds to the energy are calculated for various “cutoff” wave functions. It is usually possible to define an optimum “cut off” distance which minimizes the upper bound.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 99
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Polarization tensors are discussed in terms of their intrinsic symmetry group which is a direct product of the point group and the subgroup of the permutation group relevant to the experiment. The study of these latter groups is simplified by use of the isomorphism with certain point groups and permutations of suffixes can be visualized by rotations and reflections of the vertices of various objects in space. The approach unites the previous treatments and provides a means of constructing the bases for the irreducible tensor components. The difficulties introduced by Laplace's equation are explained and the information obtainable from induced birefringence experiments (Kerr and Cotton-Mouton effects) discussed for various systems.
    Zusätzliches Material: 13 Tab.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 100
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 247-247 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
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