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Journal Articles

Determining the chemical ordering in nanoalloys by considering atomic coordination types

Riccardo Farris, Konstantin M. Neyman, Albert Bruix
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134114 (2024)
https://doi.org/10.1063/5.0214377
Published: October 2024
View article titled, Determining the chemical ordering in nanoalloys by considering atomic coordination types
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Journal Articles

DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables

Thorben Fröhlking, Valerio Rizzi, Simone Aureli, Francesco Luigi Gervasio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114102 (2024)
https://doi.org/10.1063/5.0226721
Published: September 2024
View article titled, DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables
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Journal Articles

Generating proton-disordered ice configurations using orientational simulated annealing

Vitor Fidalgo Cândido, Roberto Gomes de Aguiar Veiga, Maurice de Koning
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 066101 (2024)
https://doi.org/10.1063/5.0220111
Published: August 2024
View article titled, Generating proton-disordered ice configurations using orientational simulated annealing
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Journal Articles

Exact analytical solution of the Flory–Huggins model and extensions to multicomponent systems

J. Pedro de Souza, Howard A. Stone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044902 (2024)
https://doi.org/10.1063/5.0215923
Published: July 2024
View article titled, Exact analytical solution of the Flory–Huggins model and extensions to multicomponent systems
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Journal Articles

Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Frank T. Cerasoli, Davide Donadio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044101 (2024)
https://doi.org/10.1063/5.0213132
Published: July 2024
View article titled, Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning
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Journal Articles

Multi-armed bandit algorithm for sequential experiments of molecular properties with dynamic feature selection

Md. Menhazul Abedin, Koji Tabata, Yoshihiro Matsumura, Tamiki Komatsuzaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014115 (2024)
https://doi.org/10.1063/5.0206042
Published: July 2024
View article titled, Multi-armed bandit algorithm for sequential experiments of molecular properties with dynamic feature selection
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Journal Articles

Optimal three-dimensional particle shapes for maximally dense saturated packing

Yutong Qian, Shuixiang Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014505 (2024)
https://doi.org/10.1063/5.0217809
Published: July 2024
View article titled, Optimal three-dimensional particle shapes for maximally dense saturated packing
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Journal Articles

A Gauss–Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations

Viktor Klippenstein, Niklas Wolf, Nico F. A. van der Vegt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204115 (2024)
https://doi.org/10.1063/5.0203832
Published: May 2024
View article titled, A Gauss–Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations
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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 article titled, A variance-based optimization for determining ground and excited <em>N</em>-electron wave functions within the doubly occupied configuration interaction scheme
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Includes: Supplementary data
Journal Articles

Enhancing torsional sampling using fully adaptive simulated tempering

Miroslav Suruzhon, Khaled Abdel-Maksoud, Michael S. Bodnarchuk, Antonella Ciancetta, Ian D. Wall, Jonathan W. Essex
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154110 (2024)
https://doi.org/10.1063/5.0190659
Published: April 2024
View article titled, Enhancing torsional sampling using fully adaptive simulated tempering
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Includes: Supplementary data
Journal Articles

A slow feature analysis approach for the optimization of collective variables

Shuai Gong, Zheng Zheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094104 (2024)
https://doi.org/10.1063/5.0191014
Published: March 2024
View article titled, A slow feature analysis approach for the optimization of collective variables
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Includes: Supplementary data
Journal Articles

COMPASS: Double-ended saddle point search as a constrained optimization problem

Martin Sommer-Jörgensen, Stefan Goedecker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064110 (2024)
https://doi.org/10.1063/5.0186903
Published: February 2024
View article titled, COMPASS: Double-ended saddle point search as a constrained optimization problem
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Includes: Supplementary data
Journal Articles

New oxide structures clearing up the origin of two-dimensional electron gas in AlGaN/GaN heterostructures

Zhixiu Wang, Wencai Yi, Yiqing Cao, Maosheng Miao, Jingyao Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194703 (2023)
https://doi.org/10.1063/5.0169692
Published: November 2023
View article titled, New oxide structures clearing up the origin of two-dimensional electron gas in AlGaN/GaN heterostructures
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Includes: Supplementary data
Journal Articles

To guess or not to guess excited state amplitudes during optimization and dynamics

D. Vale Cofer-Shabica, Vishikh Athavale, Joseph E. Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 121101 (2023)
https://doi.org/10.1063/5.0163571
Published: September 2023
View article titled, To guess or not to guess excited state amplitudes during optimization and dynamics
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Journal Articles

An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system

Josep Maria Bofill, Marco Severi, Wolfgang Quapp, Jordi Ribas-Ariño, Ibério de P. R. Moreira, Guillermo Albareda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114112 (2023)
https://doi.org/10.1063/5.0167749
Published: September 2023
View article titled, An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system
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Journal Articles

From Feynman’s ratchet to time crystalline molecular motors

Jianmei Wang, Jin Dai, Antti J. Niemi, Xubiao Peng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 061101 (2023)
https://doi.org/10.1063/5.0160431
Published: August 2023
View article titled, From Feynman’s ratchet to time crystalline molecular motors
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Includes: Supplementary data
Journal Articles

Benchmarking of different optimizers in the variational quantum algorithms for applications in quantum chemistry

Harshdeep Singh, Sonjoy Majumder, Sabyashachi Mishra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044117 (2023)
https://doi.org/10.1063/5.0161057
Published: July 2023
View article titled, Benchmarking of different optimizers in the variational quantum algorithms for applications in quantum chemistry
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Journal Articles

Generating candidates in global optimization algorithms using complementary energy landscapes

Andreas Møller Slavensky, Mads-Peter V. Christiansen, Bjørk Hammer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024123 (2023)
https://doi.org/10.1063/5.0156218
Published: July 2023
View article titled, Generating candidates in global optimization algorithms using complementary energy landscapes
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Journal Articles

Machine learning and polymer self-consistent field theory in two spatial dimensions

Yao Xuan, Kris T. Delaney, Hector D. Ceniceros, Glenn H. Fredrickson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144103 (2023)
https://doi.org/10.1063/5.0142608
Published: April 2023
View article titled, Machine learning and polymer self-consistent field theory in two spatial dimensions
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Journal Articles

Experimental study and kinetic modeling of methanol conversion to propylene with co-feeding of C4 and C5/C6 hydrocarbon cuts over a ZSM-5 catalyst

S. Hadi Alaei, Farhad Khorasheh, M. Reza Jafari Nasr, Mehdi Arjmand
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124203 (2023)
https://doi.org/10.1063/5.0139592
Published: March 2023
View article titled, Experimental study and kinetic modeling of methanol conversion to propylene with co-feeding of C<sub>4</sub> and C<sub>5</sub>/C<sub>6</sub> hydrocarbon cuts over a ZSM-5 catalyst
Open the PDF for Experimental study and kinetic modeling of methanol conversion to propylene with co-feeding of C<sub>4</sub> and C<sub>5</sub>/C<sub>6</sub> hydrocarbon cuts over a ZSM-5 catalyst in another window