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The Journal of Chemical Physics
|
December 7, 2007
Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI
Christoph R Jacob, Lucas Visscher, Christian Thierfelder, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 16, 2025
The density-based many-body expansion for poly-peptides and proteins
Johannes R Vornweg, Toni M Maier, Christoph R Jacob
Chemical Science
|
June 14, 2021
Towards theoretical spectroscopy with error bars: systematic quantification of the structural sensitivity of calculated spectra
Tobias G Bergmann, Michael O Welzel, Christoph R Jacob
Physical Chemistry Chemical Physics : PCCP
|
September 4, 2008
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
André Severo Pereira Gomes, Christoph R Jacob, Lucas Visscher
Physical Chemistry Chemical Physics : PCCP
|
May 20, 2006
Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
Christoph R Jacob, Johannes Neugebauer, Lasse Jensen, et al.
The Journal of Physical Chemistry Letters
|
October 9, 2023
Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra
Julia Brüggemann, Maria Chekmeneva, Mario Wolter, et al.
The Journal of Chemical Physics
|
February 10, 2019
On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction
Paweł T Panek, Adrian A Hoeske, Christoph R Jacob
The Journal of Chemical Physics
|
April 2, 2008
The adsorption of CO on charged and neutral Au and Au2: a comparison between wave-function based and density functional theory
Peter Schwerdtfeger, Matthias Lein, Robert P Krawczyk, et al.
Journal of Chemical Theory and Computation
|
February 16, 2021
Systematic Partitioning of Proteins for Quantum-Chemical Fragmentation Methods Using Graph Algorithms
Mario Wolter, Moritz von Looz, Henning Meyerhenke, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 12, 2022
Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion
Stefanie Schürmann, Johannes R Vornweg, Mario Wolter, et al.
Page
of 9
Search research articles
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Showing results (41-50 of 81) with videos related to
Sort By:
Page
of 9
The Journal of Chemical Physics
|
December 7, 2007
Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI
Christoph R Jacob, Lucas Visscher, Christian Thierfelder, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 16, 2025
The density-based many-body expansion for poly-peptides and proteins
Johannes R Vornweg, Toni M Maier, Christoph R Jacob
Chemical Science
|
June 14, 2021
Towards theoretical spectroscopy with error bars: systematic quantification of the structural sensitivity of calculated spectra
Tobias G Bergmann, Michael O Welzel, Christoph R Jacob
Physical Chemistry Chemical Physics : PCCP
|
September 4, 2008
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
André Severo Pereira Gomes, Christoph R Jacob, Lucas Visscher
Physical Chemistry Chemical Physics : PCCP
|
May 20, 2006
Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
Christoph R Jacob, Johannes Neugebauer, Lasse Jensen, et al.
The Journal of Physical Chemistry Letters
|
October 9, 2023
Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra
Julia Brüggemann, Maria Chekmeneva, Mario Wolter, et al.
The Journal of Chemical Physics
|
February 10, 2019
On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction
Paweł T Panek, Adrian A Hoeske, Christoph R Jacob
The Journal of Chemical Physics
|
April 2, 2008
The adsorption of CO on charged and neutral Au and Au2: a comparison between wave-function based and density functional theory
Peter Schwerdtfeger, Matthias Lein, Robert P Krawczyk, et al.
Journal of Chemical Theory and Computation
|
February 16, 2021
Systematic Partitioning of Proteins for Quantum-Chemical Fragmentation Methods Using Graph Algorithms
Mario Wolter, Moritz von Looz, Henning Meyerhenke, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 12, 2022
Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion
Stefanie Schürmann, Johannes R Vornweg, Mario Wolter, et al.
Page
of 9