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在“自然资源管理”中，命中：11条，耗时：小于0.01 秒

1.RESCU: A real space electronic structure method

作者：Vincent Michaud-Rioux ; vincentm@physics.mcgill.ca" class="auth_mail" title="E-mail the corresponding author ; Lei Zhang zhanglei@physics.mcgill.ca" class="auth_mail" title="E-mail the corresponding author ; Hong Guo guo@physics.mcgill.ca" class="auth_mail" title="E-mail the corresponding author

关键词：Density-functional theory ; Methods of electronic structure calculations ; Finite-difference methods ; Self-consistent-field methods

刊名：Journal of Computational Physics

年：2016

2.Assessing the reliability of van der Waals DFT functionals to study the physisorption of molecular hydrogen on aromatic systems

作者：Cristina Díaz

关键词：Physisorption ; Hydrogen ; DFT ; van der Waals functionals

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版者：Springer Berlin / Heidelberg

年：2015

3.Dispersal traits determine passive restoration trajectory of a Nigerian montane forest

作者：Andrew D. Barnesa ; b ; abarnes@gwdg.de" class="auth_mail ; Hazel M. Chapmana

关键词：Afromontane ; Community assembly ; Fruit traits ; Passive restoration ; Seed dispersal

刊名：Acta OEcologica

年：April, 2014

4.Molecular simulation of CO2 adsorption in micro- and mesoporous carbons with surface heterogeneity

作者：Yangyang Liu ; Jennifer Wilcox ; wilcoxj@stanford.edu

关键词：Surface heterogeneity ; CO2 adsorption ; Density functional theory ; Molecular simulation ; CO2 storage capacity

刊名：International Journal of Coal Geology

年：2012

5.Crystal structure, stability and spectroscopic properties of methane and CO2 hydrates

作者：Ruben Martos-Villa ; Misaela Francisco-M¨¢rquez ; M. Pilar Mata ; C. Ignacio Sainz-D¨ªaz

关键词：Methane hydrate ; Clathrates ; CO2 hydrates ; Molecular-dynamics

刊名：Journal of Molecular Graphics and Modelling

年：2013

6.BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

作者：Jack Deslippea ; b ; jdeslip@gmail.com ; Georgy Samsonidzea ; b ; David A. Strubbea ; b ; Manish Jaina ; b ; Marvin L. Cohena ; b ; Steven G. Louiea ; b

关键词：Many-body physics ; GW ; Bethe&ndash ; Salpeter equation ; Quasiparticle ; Optics ; Exciton

刊名：Computer Physics Communications

年：2012

7.Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling

作者：M. S. Craig ; M. C. Warren ; M. T. Dove ; J. D. Gale ; D. Sanchez-Portal ; P. Ordejon ; J. M. Soler and E. Artacho

关键词：Linear scaling ; SIESTA ; Density ; functional Theory ; Atomic Orbitals

刊名：Physics and Chemistry of Minerals

年：2004

8.Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

作者：Jordi Toda ; Michael Fischer ; Miguel Jorge ; Jos茅 R.B. Gomes

刊名：Chemical Physics Letters

年：5 November, 2013

9.Density functional theory calculations of novel Rh(I) diphosphinite catalysts

作者：Graeme J. Gainsford ; Andrew Falshaw ; Cornelis Lensink ; Michael Seth

关键词：Asymmetric catalysis ; DFT calculations ; Enantiomeric excess ; Rh(I) catalyzed asymmetric hydrogenation ; Diphosphinite ligands ; Transition state energies

刊名：Polyhedron

年：2008

10.Mono-manganese mechanism of the photosytem II water splitting reaction by a unique Mn4Ca cluster

作者：Masami Kusunoki

关键词：Photosynthesis ; Photosystem II ; Oxygen evolution ; Water oxidation ; Manganese cluster ; DFT B3LYP method ; Tautomerism ; Manganese EPR ; Water exchange kinetics

刊名：Biochimica et Biophysica Acta (BBA)/Bioenergetics

年：2007

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