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Theoretical Chemistry Accounts
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February 7, 2020
The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change
Joseph C R Thacker, Paul L A Popelier
The Journal of Physical Chemistry. A
|
January 31, 2018
Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study
Joseph C R Thacker, Paul L A Popelier
Journal of Computational Chemistry
|
November 11, 2017
An interacting quantum atom study of model S<sub>N</sub> 2 reactions (X<sup>-</sup> ···CH<sub>3</sub> X, X = F, Cl, Br, and I)
Ibon Alkorta, Joseph C R Thacker, Paul L A Popelier
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
May 27, 2018
Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease
Joseph C R Thacker, Mark A Vincent, Paul L A Popelier
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 26, 2019
A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks
Oliver J Backhouse, Joseph C R Thacker, Paul L A Popelier
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
May 29, 2019
Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study
Nasim Orangi, Kiamars Eskandari, Joseph C R Thacker, et al.
Theoretical Chemistry Accounts
|
March 16, 2019
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
Paul L A Popelier, Peter I Maxwell, Joseph C R Thacker, et al.
The Journal of Physical Chemistry. B
|
April 12, 2023
Can Machine Learning Predict the Phase Behavior of Surfactants?
Joseph C R Thacker, David J Bray, Patrick B Warren, et al.
Journal of Chemical Theory and Computation
|
December 4, 2018
Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models
Zak E Hughes, Joseph C R Thacker, Alex L Wilson, et al.
Journal of Computational Chemistry
|
November 21, 2019
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics
Zak E Hughes, Emmanuel Ren, Joseph C R Thacker, et al.
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Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Theoretical Chemistry Accounts
|
February 7, 2020
The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change
Joseph C R Thacker, Paul L A Popelier
The Journal of Physical Chemistry. A
|
January 31, 2018
Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study
Joseph C R Thacker, Paul L A Popelier
Journal of Computational Chemistry
|
November 11, 2017
An interacting quantum atom study of model S<sub>N</sub> 2 reactions (X<sup>-</sup> ···CH<sub>3</sub> X, X = F, Cl, Br, and I)
Ibon Alkorta, Joseph C R Thacker, Paul L A Popelier
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
May 27, 2018
Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease
Joseph C R Thacker, Mark A Vincent, Paul L A Popelier
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 26, 2019
A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks
Oliver J Backhouse, Joseph C R Thacker, Paul L A Popelier
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
May 29, 2019
Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study
Nasim Orangi, Kiamars Eskandari, Joseph C R Thacker, et al.
Theoretical Chemistry Accounts
|
March 16, 2019
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
Paul L A Popelier, Peter I Maxwell, Joseph C R Thacker, et al.
The Journal of Physical Chemistry. B
|
April 12, 2023
Can Machine Learning Predict the Phase Behavior of Surfactants?
Joseph C R Thacker, David J Bray, Patrick B Warren, et al.
Journal of Chemical Theory and Computation
|
December 4, 2018
Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models
Zak E Hughes, Joseph C R Thacker, Alex L Wilson, et al.
Journal of Computational Chemistry
|
November 21, 2019
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics
Zak E Hughes, Emmanuel Ren, Joseph C R Thacker, et al.
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of 1