Language
English
German
^M
Dutch
Spanish
Title:
Reproducibility in density functional theory calculations of solids
Source:
Science [0036-8075] Lejaeghere, K yr:2016
Basic
Sorry, no full text available...
Please use the document delivery service (see below)
Holding information
Holdings in library search engine
ALBERT
Document delivery
Request document via
Library/Bibliothek
Users interested in this article also expressed an interest in the following:
description
1.
Ozaki, T.
"Efficient implementation of the nonequilibrium Green function method for electronic transport calculations."
Physical review. B, Condensed matter and materials physics
81.3 (2010): 35116-.
description
2.
Poltavsky, I.
"Modeling quantum nuclei with perturbed path integral molecular dynamics."
Chemical Science
7.2 (2016): 1368-1372.
description
3.
Abdulla, M.
"A first-principles study of the vibrational properties of crystalline tetracene under pressure."
Journal of physics. Condensed matter
27.37 (2015): 375402-375402.
description
4.
Zhu, Hanyu i.
"Reactions of xenon with iron and nickel are predicted in the Earth's inner core."
Nature chemistry
6.7 (2014): 644-649.
description
5.
Probert, M.
"Improving the convergence of defect calculations in supercells: An ab initio study of the neutral silicon vacancy."
Physical review. B, Condensed matter and materials physics
67.7 (2003): 75204-.
description
6.
Khan, Saleem A.
"First Principle Study of Electronic Structure, Chemical Bonding and Optical Properties of 5-azido-1H-tetrazole."
International Journal of Electrochemical Science
8.7 (2013): 9459-9473.
description
7.
Zhang, H.
"FeB6Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal."
Journal of the American Chemical Society
138.17 (2016): 5644-5651.
description
8.
Liu, W.
"Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals."
Physical review letters
115.3 (2015): 36104-36104.
description
9.
Reilly, Anthony M.
"van der Waals dispersion interactions in molecular materials: beyond pairwise additivity."
Chemical Science
6.6 (2015): 3289-3301.
description
10.
Borocci, S.
"Neutral Compounds with Xenon–Germanium Bonds: A Theoretical Investigation on FXeGeF and FXeGeF3."
The journal of physical chemistry. A
118.18 (2014): 3326-3334.
description
11.
Ryazantsev, Sergey V.
"Photolabile xenon hydrides: A case study of HXeSH and HXeH."
The Journal of chemical physics
139.12 (2013): 124315-.
description
12.
Gao, S.
"Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation."
Journal of molecular structure. Theochem
2010. 22-35.
description
13.
Kino, H.
"Dual spin filter effect in a zigzag graphene nanoribbon."
Physical review. B, Condensed matter and materials physics
81.7 (2010): 75422-.
description
14.
Medhekar, N.
"Substrate-induced magnetism in epitaxial graphene buffer layers."
Nanotechnology
20.27 (2009): 275705-275705.
description
15.
Neumann, M.
"A major advance in crystal structure prediction."
Angewandte Chemie (International ed.)
47.13 (2008): 2427-2430.
description
16.
Brandbyge, M.
"Density-functional method for nonequilibrium electron transport."
Physical review. B, Condensed matter and materials physics
65.16 (2002): 165401-165417.
description
17.
GILLAN, M.
"A COMPARISON OF METHODS FOR CALCULATING DEFECT ENTROPIES IN IONIC-CRYSTALS."
Journal of physics C. Solid state physics
21.32 (1988): 5465-5472.
description
18.
Pinto, H.M. M.
"Formation energy and migration barrier of a Ge vacancy from ab initio studies."
Materials science in semiconductor processing
9.4-5 (2006): 498-502.
description
19.
Tkatchenko, A.
"Current Understanding of Van der Waals Effects in Realistic Materials."
Advanced functional materials
25.13 (2015): 2054-2061.
description
20.
Day, G.
"Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test."
Acta crystallographica. Section B, Structural science
65.Pt 2 (2009): 107-125.
View More...
View Less...
Select All
Clear All
Save Citations
Select Format
RefWorks
Reference Manager
EndNote
ProCite
Submit citation export
Advanced
Author
Other articles by this author? -- in
GeoRef
author:
Lejaeghere, K
Bihlmayer, G
Bjorkman, T
Blaha, P
Blugel, S
Blum, V
Caliste, D
Castelli, I E
Clark, S J
Corso, A D
de Gironcoli, S
Deutsch, T
Dewhurst, J K
Di Marco, I
Draxl, C
Dulak, M
Eriksson, O
Flores-Livas, J A
Garrity, K F
Genovese, L
Giannozzi, P
Giantomassi, M
Goedecker, S
Gonze, X
Granas, O
Gross, E K
Gulans, A
Gygi, F
Hamann, D R
Hasnip, P J
Holzwarth, N A
Iusan, D
Jochym, D B
Jollet, F
Jones, D
Kresse, G
Koepernik, K
Kucukbenli, E
Kvashnin, Y O
Locht, I L
Lubeck, S
Marsman, M
Marzari, N
Nitzsche, U
Nordstrom, L
Ozaki, T
Paulatto, L
Pickard, C J
Poelmans, W
Probert, M I
Refson, K
Richter, M
Rignanese, G M
Saha, S
Scheffler, M
Schlipf, M
Schwarz, K
Sharma, S
Tavazza, F
Thunstrom, P
Tkatchenko, A
Torrent, M
Vanderbilt, D
van Setten, M J
Van Speybroeck, V
Wills, J M
Yates, J R
Zhang, G X
Cottenier, S
last name
initials
Other articles by this author? -- in
Online Contents Geosciences
author:
Lejaeghere, K
Bihlmayer, G
Bjorkman, T
Blaha, P
Blugel, S
Blum, V
Caliste, D
Castelli, I E
Clark, S J
Corso, A D
de Gironcoli, S
Deutsch, T
Dewhurst, J K
Di Marco, I
Draxl, C
Dulak, M
Eriksson, O
Flores-Livas, J A
Garrity, K F
Genovese, L
Giannozzi, P
Giantomassi, M
Goedecker, S
Gonze, X
Granas, O
Gross, E K
Gulans, A
Gygi, F
Hamann, D R
Hasnip, P J
Holzwarth, N A
Iusan, D
Jochym, D B
Jollet, F
Jones, D
Kresse, G
Koepernik, K
Kucukbenli, E
Kvashnin, Y O
Locht, I L
Lubeck, S
Marsman, M
Marzari, N
Nitzsche, U
Nordstrom, L
Ozaki, T
Paulatto, L
Pickard, C J
Poelmans, W
Probert, M I
Refson, K
Richter, M
Rignanese, G M
Saha, S
Scheffler, M
Schlipf, M
Schwarz, K
Sharma, S
Tavazza, F
Thunstrom, P
Tkatchenko, A
Torrent, M
Vanderbilt, D
van Setten, M J
Van Speybroeck, V
Wills, J M
Yates, J R
Zhang, G X
Cottenier, S
last name
initials
Other articles by this author? -- using
Web of Science
author:
Lejaeghere, K
Bihlmayer, G
Bjorkman, T
Blaha, P
Blugel, S
Blum, V
Caliste, D
Castelli, I E
Clark, S J
Corso, A D
de Gironcoli, S
Deutsch, T
Dewhurst, J K
Di Marco, I
Draxl, C
Dulak, M
Eriksson, O
Flores-Livas, J A
Garrity, K F
Genovese, L
Giannozzi, P
Giantomassi, M
Goedecker, S
Gonze, X
Granas, O
Gross, E K
Gulans, A
Gygi, F
Hamann, D R
Hasnip, P J
Holzwarth, N A
Iusan, D
Jochym, D B
Jollet, F
Jones, D
Kresse, G
Koepernik, K
Kucukbenli, E
Kvashnin, Y O
Locht, I L
Lubeck, S
Marsman, M
Marzari, N
Nitzsche, U
Nordstrom, L
Ozaki, T
Paulatto, L
Pickard, C J
Poelmans, W
Probert, M I
Refson, K
Richter, M
Rignanese, G M
Saha, S
Scheffler, M
Schlipf, M
Schwarz, K
Sharma, S
Tavazza, F
Thunstrom, P
Tkatchenko, A
Torrent, M
Vanderbilt, D
van Setten, M J
Van Speybroeck, V
Wills, J M
Yates, J R
Zhang, G X
Cottenier, S
last name
initials
Web Search
Find related information in
a Web Search Engine
Excite
Google
HotBot
Ixquick
ZOO
Ask
Yahoo!
Bing
Naver
Search Terms:
Search for related information in
Google Scholar
Article Title
Author Name
Journal Title
Other Search
Search Terms:
A service provided by the
Library of the Wissenschaftspark Albert Einstein
, Potsdam, Germany.
© 2005 SFX by Ex Libris Inc.