Search research articles
Contact Us
Filters
Showing results (251-260 of 649) with videos related to
Page
of 65
Sort By:
Journal of Chemical Theory and Computation
|
November 27, 2015
Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction
Young Min Rhee, David Casanova, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 8, 2015
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
Robert A DiStasio, Yousung Jung, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
December 22, 2021
Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids
Kaixuan Chen, Wan-Lu Li, Teresa Head-Gordon
The Journal of Chemical Physics
|
November 7, 2023
Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory
Kevin Carter-Fenk, James Shee, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
April 7, 2026
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules
R Allen LaCour, Ruoqi Zhao, Teresa Head-Gordon
The Journal of Chemical Physics
|
April 10, 2014
Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states
Kristina D Closser, Oliver Gessner, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 12, 2023
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions
Hengyuan Shen, Srimukh Prasad Veccham, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
July 16, 2019
Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography
Shuai Liu, Jie Li, Kochise C Bennett, et al.
Proteins
|
September 20, 2007
A coarse-grained alpha-carbon protein model with anisotropic hydrogen-bonding
Eng-Hui Yap, Nicolas Lux Fawzi, Teresa Head-Gordon
Inorganic Chemistry
|
April 22, 2008
Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study
Rohini C Lochan, Rustam Z Khaliullin, Martin Head-Gordon
Page
of 65
Search research articles
Search
Showing results (251-260 of 649) with videos related to
Sort By:
Page
of 65
Journal of Chemical Theory and Computation
|
November 27, 2015
Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction
Young Min Rhee, David Casanova, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 8, 2015
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
Robert A DiStasio, Yousung Jung, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
December 22, 2021
Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids
Kaixuan Chen, Wan-Lu Li, Teresa Head-Gordon
The Journal of Chemical Physics
|
November 7, 2023
Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory
Kevin Carter-Fenk, James Shee, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
April 7, 2026
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules
R Allen LaCour, Ruoqi Zhao, Teresa Head-Gordon
The Journal of Chemical Physics
|
April 10, 2014
Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states
Kristina D Closser, Oliver Gessner, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 12, 2023
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions
Hengyuan Shen, Srimukh Prasad Veccham, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
July 16, 2019
Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography
Shuai Liu, Jie Li, Kochise C Bennett, et al.
Proteins
|
September 20, 2007
A coarse-grained alpha-carbon protein model with anisotropic hydrogen-bonding
Eng-Hui Yap, Nicolas Lux Fawzi, Teresa Head-Gordon
Inorganic Chemistry
|
April 22, 2008
Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study
Rohini C Lochan, Rustam Z Khaliullin, Martin Head-Gordon
Page
of 65