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The Journal of Chemical Physics
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April 2, 2018
Equilibration and analysis of first-principles molecular dynamics simulations of water
William Dawson, François Gygi
Journal of Chemical Theory and Computation
|
November 18, 2015
Performance and accuracy of recursive subspace bisection for hybrid DFT calculations in inhomogeneous systems
William Dawson, François Gygi
Journal of Chemical Theory and Computation
|
November 18, 2024
Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective
Bun Chan, William Dawson, Takahito Nakajima
The Journal of Physical Chemistry. A
|
April 7, 2022
Searching for a Reliable Density Functional for Molecule-Environment Interactions, Found B97M-V/def2-mTZVP
Bun Chan, William Dawson, Takahito Nakajima
The Journal of Physical Chemistry. A
|
March 29, 2022
Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids
Bun Chan, William Dawson, Takahito Nakajima
Physical Chemistry Chemical Physics : PCCP
|
April 10, 2024
Sorting drug conformers in enzyme active sites: the XTB way
Bun Chan, William Dawson, Takahito Nakajima
The Journal of Physical Chemistry. A
|
December 7, 2021
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels
Bun Chan, William Dawson, Takahito Nakajima, et al.
Journal of Chemical Theory and Computation
|
December 7, 2024
Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
William Dawson, Katsuhisa Ozaki, Jens Domke, et al.
The Journal of Chemical Physics
|
February 20, 2024
Positivity preserving density matrix minimization at finite temperatures via square root
Jacob M Leamer, William Dawson, Denys I Bondar
The Journal of Chemical Physics
|
May 15, 2026
A scalable diagonalization framework for tensor-product bitstring selected configuration interaction
Enhua Xu, William Dawson, Himadri Pathak, et al.
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of 3
Search research articles
Search
Showing results (1-10 of 27) with videos related to
Sort By:
Page
of 3
The Journal of Chemical Physics
|
April 2, 2018
Equilibration and analysis of first-principles molecular dynamics simulations of water
William Dawson, François Gygi
Journal of Chemical Theory and Computation
|
November 18, 2015
Performance and accuracy of recursive subspace bisection for hybrid DFT calculations in inhomogeneous systems
William Dawson, François Gygi
Journal of Chemical Theory and Computation
|
November 18, 2024
Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective
Bun Chan, William Dawson, Takahito Nakajima
The Journal of Physical Chemistry. A
|
April 7, 2022
Searching for a Reliable Density Functional for Molecule-Environment Interactions, Found B97M-V/def2-mTZVP
Bun Chan, William Dawson, Takahito Nakajima
The Journal of Physical Chemistry. A
|
March 29, 2022
Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids
Bun Chan, William Dawson, Takahito Nakajima
Physical Chemistry Chemical Physics : PCCP
|
April 10, 2024
Sorting drug conformers in enzyme active sites: the XTB way
Bun Chan, William Dawson, Takahito Nakajima
The Journal of Physical Chemistry. A
|
December 7, 2021
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels
Bun Chan, William Dawson, Takahito Nakajima, et al.
Journal of Chemical Theory and Computation
|
December 7, 2024
Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
William Dawson, Katsuhisa Ozaki, Jens Domke, et al.
The Journal of Chemical Physics
|
February 20, 2024
Positivity preserving density matrix minimization at finite temperatures via square root
Jacob M Leamer, William Dawson, Denys I Bondar
The Journal of Chemical Physics
|
May 15, 2026
A scalable diagonalization framework for tensor-product bitstring selected configuration interaction
Enhua Xu, William Dawson, Himadri Pathak, et al.
Page
of 3