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Journal of Chemical Theory and Computation
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February 8, 2021
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors
Bruno Senjean, Souloke Sen, Michal Repisky, et al.
The Journal of Physical Chemistry. A
|
May 12, 2021
Understanding the Relation between Structural and Spectral Properties of Light-Harvesting Complex II
Souloke Sen, Vincenzo Mascoli, Nicoletta Liguori, et al.
The Journal of Chemical Physics
|
March 18, 2006
The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2
Timo Fleig, Hans Jørgen Aa Jensen, Jeppe Olsen, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 2, 2011
Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides
Paweł Tecmer, André Severo Pereira Gomes, Ulf Ekström, et al.
The Journal of Chemical Physics
|
March 3, 2011
Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: does a natural gauge-origin for spherical atoms exist?
Olga L Malkina, Stanislav Komorovský, Lucas Visscher, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 14, 2016
Editorial for PCCP themed issue "Developments in Density Functional Theory"
Robert van Leeuwen, Johannes Neugebauer, Lucas Visscher, et al.
The Journal of Chemical Physics
|
November 10, 2018
Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states
Avijit Shee, Trond Saue, Lucas Visscher, et al.
Journal of Chemical Theory and Computation
|
December 11, 2023
Frequency-Dependent Quadratic Response Properties and Two-Photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
Xiang Yuan, Loïc Halbert, Lucas Visscher, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 8, 2021
Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells
Jelena Belić, Arno Förster, Jan Paul Menzel, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting
Mirko Franchini, Pierre Herman Theodoor Philipsen, Erik van Lenthe, et al.
Page
of 14
Search research articles
Search
Showing results (71-80 of 140) with videos related to
Sort By:
Page
of 14
Journal of Chemical Theory and Computation
|
February 8, 2021
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors
Bruno Senjean, Souloke Sen, Michal Repisky, et al.
The Journal of Physical Chemistry. A
|
May 12, 2021
Understanding the Relation between Structural and Spectral Properties of Light-Harvesting Complex II
Souloke Sen, Vincenzo Mascoli, Nicoletta Liguori, et al.
The Journal of Chemical Physics
|
March 18, 2006
The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2
Timo Fleig, Hans Jørgen Aa Jensen, Jeppe Olsen, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 2, 2011
Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides
Paweł Tecmer, André Severo Pereira Gomes, Ulf Ekström, et al.
The Journal of Chemical Physics
|
March 3, 2011
Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: does a natural gauge-origin for spherical atoms exist?
Olga L Malkina, Stanislav Komorovský, Lucas Visscher, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 14, 2016
Editorial for PCCP themed issue "Developments in Density Functional Theory"
Robert van Leeuwen, Johannes Neugebauer, Lucas Visscher, et al.
The Journal of Chemical Physics
|
November 10, 2018
Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states
Avijit Shee, Trond Saue, Lucas Visscher, et al.
Journal of Chemical Theory and Computation
|
December 11, 2023
Frequency-Dependent Quadratic Response Properties and Two-Photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
Xiang Yuan, Loïc Halbert, Lucas Visscher, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 8, 2021
Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells
Jelena Belić, Arno Förster, Jan Paul Menzel, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting
Mirko Franchini, Pierre Herman Theodoor Philipsen, Erik van Lenthe, et al.
Page
of 14