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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

A semilocal machine-learning correction to density functional approximations

JingChun Wang, Yao Wang, Rui-Xue Xu, GuanHua Chen, Xiao Zheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154107 (2023)
https://doi.org/10.1063/5.0148438
Published: April 2023
View article titled, A semilocal machine-learning correction to density functional approximations
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Includes: Supplementary data
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
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Journal Articles

Regularized Bennett and Zwanzig free energy estimators

S. Decherchi, G. Ciccotti, A. Cavalli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124101 (2023)
https://doi.org/10.1063/5.0137837
Published: March 2023
View article titled, Regularized Bennett and Zwanzig free energy estimators
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Journal Articles

Variational kinetic clustering of complex networks

Vladimir Koskin, Adam Kells, Joe Clayton, Alexander K. Hartmann, Alessia Annibale, Edina Rosta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104112 (2023)
https://doi.org/10.1063/5.0105099
Published: March 2023
View article titled, Variational kinetic clustering of complex networks
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Includes: Supplementary data
Journal Articles

State of charge estimation for lithium-ion battery based on whale optimization algorithm and multi-kernel relevance vector machine

Kui Chen, Shuyuan Zhou, Kai Liu, Guoqiang Gao, Guangning Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104110 (2023)
https://doi.org/10.1063/5.0139376
Published: March 2023
View article titled, State of charge estimation for lithium-ion battery based on whale optimization algorithm and multi-kernel relevance vector machine
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Journal Articles

Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation

Rodrigo A. Vargas–Hernández, Kjell Jorner, Robert Pollice, Alán Aspuru–Guzik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104801 (2023)
https://doi.org/10.1063/5.0137103
Published: March 2023
View article titled, Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
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Includes: Supplementary data
Journal Articles

Learning pair potentials using differentiable simulations

Wujie Wang, Zhenghao Wu, Johannes C. B. Dietschreit, Rafael Gómez-Bombarelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044113 (2023)
https://doi.org/10.1063/5.0126475
Published: January 2023
View article titled, Learning pair potentials using differentiable simulations
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Journal Articles

A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates

Chong Teng, Daniel Huang, Junwei Lucas Bao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024112 (2023)
https://doi.org/10.1063/5.0133675
Published: January 2023
View article titled, A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive <em>ab initio</em> prior mean functions in curvilinear coordinates
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Includes: Supplementary data
Journal Articles

Structure optimization with stochastic density functional theory

Ming Chen, Roi Baer, Eran Rabani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024111 (2023)
https://doi.org/10.1063/5.0126169
Published: January 2023
View article titled, Structure optimization with stochastic density functional theory
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Includes: Supplementary data
Journal Articles

Computational description of surface hydride phases on Pt(111) electrodes

Selwyn Hanselman, Federico Calle-Vallejo, Marc T. M. Koper
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014703 (2023)
https://doi.org/10.1063/5.0125436
Published: January 2023
View article titled, Computational description of surface hydride phases on Pt(111) electrodes
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Includes: Supplementary data
Journal Articles

Optimization of non-equilibrium self-assembly protocols using Markov state models

Anthony Trubiano, Michael F. Hagan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244901 (2022)
https://doi.org/10.1063/5.0130407
Published: December 2022
View article titled, Optimization of non-equilibrium self-assembly protocols using Markov state models
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Journal Articles

Atomistic structure search using local surrogate model

Nikolaj Rønne, Mads-Peter V. Christiansen, Andreas Møller Slavensky, Zeyuan Tang, Florian Brix, Mikkel Elkjær Pedersen, Malthe Kjær Bisbo, Bjørk Hammer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174115 (2022)
https://doi.org/10.1063/5.0121748
Published: November 2022
View article titled, Atomistic structure search using local surrogate model
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Includes: Supplementary data
Journal Articles

Stability of oxidized states of freestanding and ceria-supported PtOx particles

Jon Eunan Quinlivan Domínguez, Konstantin M. Neyman, Albert Bruix
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094709 (2022)
https://doi.org/10.1063/5.0099927
Published: September 2022
View article titled, Stability of oxidized states of freestanding and ceria-supported PtO<sub>x</sub> particles
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Includes: Supplementary data