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The Journal of Chemical Physics
|
February 8, 2023
A variational formulation of the Harris functional as a correction to approximate Kohn-Sham density functional theory
Fabian Belleflamme, Anna-Sophia Hehn, Marcella Iannuzzi, et al.
Nanoscale
|
May 18, 2013
Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory
Ralph Koitz, Ari P Seitsonen, Marcella Iannuzzi, et al.
Chimia
|
December 2, 2014
Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory
Pauline Bacle, Ari Paavo Seitsonen, Marcella Iannuzzi, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2015
Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory"
Mauro Del Ben, Mandes Schönherr, Jürg Hutter, et al.
The Journal of Chemical Physics
|
December 2, 2011
Extracting elements of molecular structure from the all-particle wave function
Edit Mátyus, Jürg Hutter, Ulrich Müller-Herold, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 11, 2008
Beyond isotropic tumbling models: nuclear spin relaxation in liquids from first principles
Jochen Schmidt, Jürg Hutter, Hans-Wolfgang Spiess, et al.
Journal of Chemical Theory and Computation
|
November 5, 2016
Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis
Jan Wilhelm, Patrick Seewald, Mauro Del Ben, et al.
Chemsuschem
|
May 27, 2017
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
Ali Kachmar, Marcelo Carignano, Teodoro Laino, et al.
Journal of the American Chemical Society
|
February 21, 2008
Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA
Fanny Masson, Teodoro Laino, Ivano Tavernelli, et al.
The Journal of Chemical Physics
|
January 23, 2017
Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals
Dorothea Golze, Niels Benedikter, Marcella Iannuzzi, et al.
Page
of 11
Search research articles
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Showing results (51-60 of 101) with videos related to
Sort By:
Page
of 11
The Journal of Chemical Physics
|
February 8, 2023
A variational formulation of the Harris functional as a correction to approximate Kohn-Sham density functional theory
Fabian Belleflamme, Anna-Sophia Hehn, Marcella Iannuzzi, et al.
Nanoscale
|
May 18, 2013
Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory
Ralph Koitz, Ari P Seitsonen, Marcella Iannuzzi, et al.
Chimia
|
December 2, 2014
Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory
Pauline Bacle, Ari Paavo Seitsonen, Marcella Iannuzzi, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2015
Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory"
Mauro Del Ben, Mandes Schönherr, Jürg Hutter, et al.
The Journal of Chemical Physics
|
December 2, 2011
Extracting elements of molecular structure from the all-particle wave function
Edit Mátyus, Jürg Hutter, Ulrich Müller-Herold, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 11, 2008
Beyond isotropic tumbling models: nuclear spin relaxation in liquids from first principles
Jochen Schmidt, Jürg Hutter, Hans-Wolfgang Spiess, et al.
Journal of Chemical Theory and Computation
|
November 5, 2016
Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis
Jan Wilhelm, Patrick Seewald, Mauro Del Ben, et al.
Chemsuschem
|
May 27, 2017
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
Ali Kachmar, Marcelo Carignano, Teodoro Laino, et al.
Journal of the American Chemical Society
|
February 21, 2008
Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA
Fanny Masson, Teodoro Laino, Ivano Tavernelli, et al.
The Journal of Chemical Physics
|
January 23, 2017
Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals
Dorothea Golze, Niels Benedikter, Marcella Iannuzzi, et al.
Page
of 11