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Physical Chemistry Chemical Physics : PCCP
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December 24, 2014
Subsystem-DFT potential-energy curves for weakly interacting systems
Danny Schlüns, Kevin Klahr, Christian Mück-Lichtenfeld, et al.
Journal of Chemical Theory and Computation
|
December 1, 2015
Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
Ulf Ekström, Lucas Visscher, Radovan Bast, et al.
The Journal of Chemical Physics
|
September 4, 2012
The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): new insights in the interaction of the CUO molecule with noble gas matrices
Paweł Tecmer, Henk van Lingen, André Severo Pereira Gomes, et al.
The Journal of Chemical Physics
|
November 20, 2004
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization
G Theodoor de Jong, Miquel Solà, Lucas Visscher, et al.
The Journal of Chemical Physics
|
November 17, 2016
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe, et al.
The Journal of Chemical Physics
|
September 1, 2006
The nuclear electric quadrupole moment of antimony from the molecular method
Roberto L A Haiduke, Albérico B F da Silva, Lucas Visscher
The Journal of Chemical Physics
|
May 6, 2010
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
Samuel Fux, Christoph R Jacob, Johannes Neugebauer, et al.
The Journal of Chemical Physics
|
February 2, 2010
The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory
S Maya Beyhan, Andreas W Götz, Christoph R Jacob, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 2, 2023
Correction: Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells
Jelena Belić, Arno Förster, Jan Paul Menzel, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 18, 2013
Fluorescence behavior of (selected) flavonols: a combined experimental and computational study
Sebastian Höfener, Pieter C Kooijman, Janneke Groen, et al.
Page
of 14
Search research articles
Search
Showing results (81-90 of 140) with videos related to
Sort By:
Page
of 14
Physical Chemistry Chemical Physics : PCCP
|
December 24, 2014
Subsystem-DFT potential-energy curves for weakly interacting systems
Danny Schlüns, Kevin Klahr, Christian Mück-Lichtenfeld, et al.
Journal of Chemical Theory and Computation
|
December 1, 2015
Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
Ulf Ekström, Lucas Visscher, Radovan Bast, et al.
The Journal of Chemical Physics
|
September 4, 2012
The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): new insights in the interaction of the CUO molecule with noble gas matrices
Paweł Tecmer, Henk van Lingen, André Severo Pereira Gomes, et al.
The Journal of Chemical Physics
|
November 20, 2004
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization
G Theodoor de Jong, Miquel Solà, Lucas Visscher, et al.
The Journal of Chemical Physics
|
November 17, 2016
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe, et al.
The Journal of Chemical Physics
|
September 1, 2006
The nuclear electric quadrupole moment of antimony from the molecular method
Roberto L A Haiduke, Albérico B F da Silva, Lucas Visscher
The Journal of Chemical Physics
|
May 6, 2010
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
Samuel Fux, Christoph R Jacob, Johannes Neugebauer, et al.
The Journal of Chemical Physics
|
February 2, 2010
The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory
S Maya Beyhan, Andreas W Götz, Christoph R Jacob, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 2, 2023
Correction: Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells
Jelena Belić, Arno Förster, Jan Paul Menzel, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 18, 2013
Fluorescence behavior of (selected) flavonols: a combined experimental and computational study
Sebastian Höfener, Pieter C Kooijman, Janneke Groen, et al.
Page
of 14