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Journal Articles

An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions

Yuriy Yu. Rusakov, Irina L. Rusakova
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164111 (2025)
https://doi.org/10.1063/5.0265111
Published: April 2025
View articletitled, An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions
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Journal Articles

Planar tetracoordinate lithium in LiLi4F4+ cluster

Lin-hong Miao, Yi-fan Yang, Hui-yu Zhang, Zhong-hua Cui
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134304 (2025)
https://doi.org/10.1063/5.0256192
Published: April 2025
View articletitled, Planar tetracoordinate lithium in LiLi4F4+ cluster
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Journal Articles

Emergent marginality in frustrated multistable networks

Dor Shohat, Yoav Lahini, Daniel Hexner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114505 (2025)
https://doi.org/10.1063/5.0255042
Published: March 2025
View articletitled, Emergent marginality in frustrated multistable networks
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Journal Articles

Toward a Monte Carlo simulation of protein systems in amino-acid sequence space

Yuko Okamoto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114109 (2025)
https://doi.org/10.1063/5.0240764
Published: March 2025
View articletitled, Toward a Monte Carlo simulation of protein systems in amino-acid sequence space
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Journal Articles

Hamiltonian replica-exchange method α-REMD for ring spearing elimination in polymers

Artem Yu Kunitsyn, Nadezhda A. Nekrasova, Nikolai V. Krivoshchapov, Eugeny V. Alexandrov, Alexander A. Pavlov, Michael G. Medvedev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104114 (2025)
https://doi.org/10.1063/5.0241538
Published: March 2025
View articletitled, Hamiltonian replica-exchange method α-REMD for ring spearing elimination in polymers
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Journal Articles

Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution

Rei Oshima, Hiromi Nakai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014108 (2025)
https://doi.org/10.1063/5.0232518
Published: January 2025
View articletitled, Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution
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Journal Articles

Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment

Javier Garcia, Diego R. Alcoba, Alicia Torre, Luis Lain, Ofelia B. Oña, Gustavo E. Massaccesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224112 (2024)
https://doi.org/10.1063/5.0242174
Published: December 2024
View articletitled, Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment
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Journal Articles

The Kob–Andersen model crystal structure: Genetic algorithms vs spontaneous crystallization

Yu. D. Fomin, N. M. Chtchelkatchev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204504 (2024)
https://doi.org/10.1063/5.0237306
Published: November 2024
View articletitled, The Kob–Andersen model crystal structure: Genetic algorithms vs spontaneous crystallization
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Journal Articles

Application of graph neural network in computational heterogeneous catalysis

Zihao Jiao, Ya Liu, Ziyun Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 171001 (2024)
https://doi.org/10.1063/5.0227821
Published: November 2024
View articletitled, Application of graph neural network in computational heterogeneous catalysis
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Journal Articles

Identification and classification of clusters of dipolar colloids in an external field

Katherine Skipper, Fergus J. Moore, C. Patrick Royall
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144308 (2024)
https://doi.org/10.1063/5.0225759
Published: October 2024
View articletitled, Identification and classification of clusters of dipolar colloids in an external field
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Journal Articles

A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt1/TiO2

Nicholas Humphrey, Selin Bac, Shaama Mallikarjun Sharada
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114709 (2024)
https://doi.org/10.1063/5.0225962
Published: September 2024
View articletitled, A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt1/TiO2
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Journal Articles

Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations

Elisabeth Keller, Jack Morgenstein, Karsten Reuter, Johannes T. Margraf
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074104 (2024)
https://doi.org/10.1063/5.0222649
Published: August 2024
View articletitled, Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations
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Journal Articles

Energy landscapes for clusters of hexapeptides

Nicy, John W. R. Morgan, David J. Wales
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054112 (2024)
https://doi.org/10.1063/5.0220652
Published: August 2024
View articletitled, Energy landscapes for clusters of hexapeptides
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Journal Articles

Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study

Idney Brandão, Herbert C. Georg, Marcos A. Castro, Tertius L. Fonseca
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034503 (2024)
https://doi.org/10.1063/5.0215931
Published: July 2024
View articletitled, Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study
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Journal Articles

STORMM: Structure and topology replica molecular mechanics for chemical simulations

David S. Cerutti, Rafal Wiewiora, Simon Boothroyd, Woody Sherman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 032501 (2024)
https://doi.org/10.1063/5.0211032
Published: July 2024
View articletitled, STORMM: Structure and topology replica molecular mechanics for chemical simulations
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Journal Articles

Coverage-dependent activation of CO over Ni/Cu(100) single atom alloys (SAAs)

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Weiwen Meng, Ling Li, Rui Zhao, Yu Liu, Xuan Wang, Hengshan Qiu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014712 (2024)
https://doi.org/10.1063/5.0213809
Published: July 2024
View articletitled, Coverage-dependent activation of CO over Ni/Cu(100) single atom alloys (SAAs)
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Journal Articles

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

Xing Zhang, Chenghan Li, Hong-Zhou Ye, Timothy C. Berkelbach, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014109 (2024)
https://doi.org/10.1063/5.0212274
Published: July 2024
View articletitled, Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics
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Journal Articles

On-the-fly kinetic Monte Carlo simulations with neural network potentials for surface diffusion and reaction

Tomoko Yokaichiya, Tatsushi Ikeda, Koki Muraoka, Akira Nakayama
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204108 (2024)
https://doi.org/10.1063/5.0199240
Published: May 2024
View articletitled, On-the-fly kinetic Monte Carlo simulations with neural network potentials for surface diffusion and reaction
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Journal Articles

X marks the spot: Accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data

Seyed Mohammadreza Hosseini, Ali Alavi, Pablo López Ríos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194104 (2024)
https://doi.org/10.1063/5.0206478
Published: May 2024
View articletitled, X marks the spot: Accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data
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Journal Articles

A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme

Diego R. Alcoba, Ofelia B. Oña, Alicia Torre, Luis Lain, Guadalupe Sierra, Gustavo E. Massaccesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164107 (2024)
https://doi.org/10.1063/5.0191857
Published: April 2024
View articletitled, A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme
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Includes: Supplementary data