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Journal Articles

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, Guido Falk von Rudorff, John A. Keith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204111 (2022)
https://doi.org/10.1063/5.0079487
Published: May 2022
View article titled, Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen
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Includes: Supplementary data
Journal Articles

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, Guido Falk von Rudorff, John A. Keith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 064106 (2022)
https://doi.org/10.1063/5.0079483
Published: February 2022
View article titled, Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states
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Includes: Supplementary data
Journal Articles

Effects of perturbation order and basis set on alchemical predictions

Giorgio Domenichini, Guido Falk von Rudorff, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 144118 (2020)
https://doi.org/10.1063/5.0023590
Published: October 2020
View article titled, Effects of perturbation order and basis set on alchemical predictions
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Includes: Supplementary data
Journal Articles

Surface van der Waals forces in a nutshell

Luis G. MacDowell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 081101 (2019)
https://doi.org/10.1063/1.5089019
Published: February 2019
View article titled, Surface van der Waals forces in a nutshell
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Includes: Supplementary data
Journal Articles

One-particle density matrix polarization susceptibility tensors

Bartosz Błasiak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 164115 (2018)
https://doi.org/10.1063/1.5051995
Published: October 2018
View article titled, One-particle density matrix polarization susceptibility tensors
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Journal Articles

Transient anomalous diffusion with Prabhakar-type memory

Aleksander Stanislavsky, Aleksander Weron
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 044107 (2018)
https://doi.org/10.1063/1.5042075
Published: July 2018
View article titled, Transient anomalous diffusion with Prabhakar-type memory
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Journal Articles

Tolman lengths and rigidity constants of multicomponent fluids: Fundamental theory and numerical examples

Editor’s Pick
Ailo Aasen, Edgar M. Blokhuis, Øivind Wilhelmsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 204702 (2018)
https://doi.org/10.1063/1.5026747
Published: May 2018
View article titled, Tolman lengths and rigidity constants of multicomponent fluids: Fundamental theory and numerical examples
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Includes: Supplementary data
Journal Articles

Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects

Brendan Smith, Alexey V. Akimov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 144106 (2018)
https://doi.org/10.1063/1.5022573
Published: April 2018
View article titled, Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects
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Includes: Supplementary data
Journal Articles

Communication: Systematic elimination of Stokes divergences emanating from complex phase space caustics

Werner Koch, David J. Tannor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 101102 (2018)
https://doi.org/10.1063/1.5024467
Published: March 2018
View article titled, Communication: Systematic elimination of Stokes divergences emanating from complex phase space caustics
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Journal Articles

Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

Sergey V. Krasnoshchekov, Roman S. Schutski, Norman C. Craig, Marat Sibaev, Deborah L. Crittenden
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 084102 (2018)
https://doi.org/10.1063/1.5020295
Published: February 2018
View article titled, Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes
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Includes: Supplementary data
Journal Articles

Similarity-transformed equation-of-motion vibrational coupled-cluster theory

Jacob A. Faucheaux, Marcel Nooijen, So Hirata
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 054104 (2018)
https://doi.org/10.1063/1.5004151
Published: February 2018
View article titled, Similarity-transformed equation-of-motion vibrational coupled-cluster theory
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Journal Articles

Theoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamics

Anton V. Sinitskiy, Vijay S. Pande
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 044111 (2018)
https://doi.org/10.1063/1.5005058
Published: January 2018
View article titled, Theoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamics
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Journal Articles

On the difference between variational and unitary coupled cluster theories

Gaurav Harsha, Toru Shiozaki, Gustavo E. Scuseria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 044107 (2018)
https://doi.org/10.1063/1.5011033
Published: January 2018
View article titled, On the difference between variational and unitary coupled cluster theories
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Journal Articles

Multivariable extrapolation of grand canonical free energy landscapes

Nathan A. Mahynski, Jeffrey R. Errington, Vincent K. Shen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 234111 (2017)
https://doi.org/10.1063/1.5006906
Published: December 2017
View article titled, Multivariable extrapolation of grand canonical free energy landscapes
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Journal Articles

Communication: Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations

Harold W. Hatch, Sally Jiao, Nathan A. Mahynski, Marco A. Blanco, Vincent K. Shen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 231102 (2017)
https://doi.org/10.1063/1.5016165
Published: December 2017
View article titled, Communication: Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations
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Includes: Supplementary data
Journal Articles

Adiabatic perturbation theory for atoms and molecules in the low-frequency regime

Hanna Martiskainen, Nimrod Moiseyev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 224101 (2017)
https://doi.org/10.1063/1.5001866
Published: December 2017
View article titled, Adiabatic perturbation theory for atoms and molecules in the low-frequency regime
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Journal Articles

On the non-stationary generalized Langevin equation

Editor’s Pick
Hugues Meyer, Thomas Voigtmann, Tanja Schilling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 214110 (2017)
https://doi.org/10.1063/1.5006980
Published: December 2017
View article titled, On the non-stationary generalized Langevin equation
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Journal Articles

Mesh-free hierarchical clustering methods for fast evaluation of electrostatic interactions of point multipoles

H. A. Boateng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 164104 (2017)
https://doi.org/10.1063/1.4990552
Published: October 2017
View article titled, Mesh-free hierarchical clustering methods for fast evaluation of electrostatic interactions of point multipoles
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Journal Articles

Effects of external electric field and anisotropic long-range reactivity on charge separation probability

Kyusup Lee, Seonghoon Lee, Cheol Ho Choi, Sangyoub Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 144111 (2017)
https://doi.org/10.1063/1.5000882
Published: October 2017
View article titled, Effects of external electric field and anisotropic long-range reactivity on charge separation probability
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Journal Articles

Reducing the cost of using collocation to compute vibrational energy levels: Results for CH2NH

Gustavo Avila, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 064103 (2017)
https://doi.org/10.1063/1.4994920
Published: August 2017
View article titled, Reducing the cost of using collocation to compute vibrational energy levels: Results for CH<sub>2</sub>NH
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