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Journal Articles

Fantastical excited state optimized structures and where to find them

Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 171102 (2023)
https://doi.org/10.1063/5.0172015
Published: November 2023
View article titled, Fantastical excited state optimized structures and where to find them
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Includes: Supplementary data
Journal Articles

Towards structural optimization of gold nanoclusters with quantum Monte Carlo

Juha Tiihonen, Hannu Häkkinen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174301 (2023)
https://doi.org/10.1063/5.0174383
Published: November 2023
View article titled, Towards structural optimization of gold nanoclusters with quantum Monte Carlo
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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

Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor

Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114121 (2023)
https://doi.org/10.1063/5.0163831
Published: September 2023
View article titled, Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor
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Journal Articles

Pyrovskite: A software package for the high-throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems

Robert Stanton, Dhara J. Trivedi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064803 (2023)
https://doi.org/10.1063/5.0159407
Published: August 2023
View article titled, Pyrovskite: A software package for the high-throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems
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Includes: Supplementary data
Journal Articles

Inkjet printing on hydrophobic surfaces: Controlled pattern formation using sequential drying

Paria Naderi, Benjamin Raskin Sheuten, Alidad Amirfazli, Gerd Grau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024712 (2023)
https://doi.org/10.1063/5.0149663
Published: July 2023
View article titled, Inkjet printing on hydrophobic surfaces: Controlled pattern formation using sequential drying
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Includes: Supplementary data
Journal Articles

Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes

Vyshnavi Vennelakanti, Michael G. Taylor, Aditya Nandy, Chenru Duan, Heather J. Kulik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024120 (2023)
https://doi.org/10.1063/5.0157187
Published: July 2023
View article titled, Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes
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Includes: Supplementary data
Journal Articles

Optimizing Jastrow factors for the transcorrelated method

J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo López Ríos, Werner Dobrautz, Aron Cohen, Ali Alavi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224105 (2023)
https://doi.org/10.1063/5.0147877
Published: June 2023
View article titled, Optimizing Jastrow factors for the transcorrelated method
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Journal Articles

Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes

Amiel S. P. Paz, William J. Glover
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204107 (2023)
https://doi.org/10.1063/5.0142590
Published: May 2023
View article titled, Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes
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Includes: Supplementary data
Journal Articles

Analytic first-order derivatives of CASPT2 with IPEA shift

Yoshio Nishimoto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174112 (2023)
https://doi.org/10.1063/5.0147611
Published: May 2023
View article titled, Analytic first-order derivatives of CASPT2 with IPEA shift
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Includes: Supplementary data
Journal Articles

Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations

Timothy J. Giese, Darrin M. York
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174105 (2023)
https://doi.org/10.1063/5.0147218
Published: May 2023
View article titled, Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations
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Includes: Supplementary data
Journal Articles

Theoretical insights into the support effect on the NO activation over platinum-group metal catalysts

Pei Zhao, Masahiro Ehara
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134701 (2023)
https://doi.org/10.1063/5.0145586
Published: April 2023
View article titled, Theoretical insights into the support effect on the NO activation over platinum-group metal catalysts
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Includes: Supplementary data
Journal Articles

Hydrated electrons as nodes in porous clathrate hydrates

Haibei Huang, Lijuan Xue, Gang Lu, Shibo Cheng, Yuxiang Bu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114504 (2023)
https://doi.org/10.1063/5.0135335
Published: March 2023
View article titled, Hydrated electrons as nodes in porous clathrate hydrates
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Includes: Supplementary data
Journal Articles

Correlations between defect propensity and dynamical heterogeneities in supercooled water

Alejandro R. Verde, Laureano M. Alarcón, Gustavo A. Appignanesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114502 (2023)
https://doi.org/10.1063/5.0139118
Published: March 2023
View article titled, Correlations between defect propensity and dynamical heterogeneities in supercooled water
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Journal Articles

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

Thomas J. Summers, Reza Hemmati, Justin E. Miller, Donatus A. Agbaglo, Qianyi Cheng, Nathan J. DeYonker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 065101 (2023)
https://doi.org/10.1063/5.0127106
Published: February 2023
View article titled, Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase
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Includes: Supplementary data
Journal Articles

Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations

Tsubasa Iino, Toru Shiozaki, Takeshi Yanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054107 (2023)
https://doi.org/10.1063/5.0130636
Published: February 2023
View article titled, Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations
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Includes: Supplementary data
Journal Articles

Geometries and vibrational frequencies with Kohn–Sham methods using σ-functionals for the correlation energy

Christian Neiss, Steffen Fauser, Andreas Görling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044107 (2023)
https://doi.org/10.1063/5.0129524
Published: January 2023
View article titled, Geometries and vibrational frequencies with Kohn–Sham methods using <em>σ</em>-functionals for the correlation energy
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Journal Articles

A specific MNDO parameterization for water

Matthias Hennemann, Timothy Clark
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034106 (2023)
https://doi.org/10.1063/5.0132863
Published: January 2023
View article titled, A specific MNDO parameterization for water
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Includes: Supplementary data
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

Analytic gradients for local density fitting Hartree–Fock and Kohn–Sham methods

József Csóka, Mihály Kállay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024110 (2023)
https://doi.org/10.1063/5.0131683
Published: January 2023
View article titled, Analytic gradients for local density fitting Hartree–Fock and Kohn–Sham methods
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Includes: Supplementary data