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War and peace between electrostatic and van der Waals forces regulate translational and rotational diffusion

Dmitry V. Matyushov

J. Chem. Phys. 157, 080901 (2022) https://doi.org/10.1063/5.0098506

Abstract

View articletitled, War and peace between electrostatic and van der Waals forces regulate translational and rotational diffusion

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CHORUS

COMMUNICATIONS

Plasmon-enhanced electrochemical oxidation of 4-(hydroxymethyl)benzoic acid

In Special Collection: Plasmon-Driven Energy Conversion

Jingjing Qiu; Daniel Boskin; Dallas Oleson; Weiming Wu; Marc Anderson

J. Chem. Phys. 157, 081101 (2022) https://doi.org/10.1063/5.0106914

Abstract

View articletitled, Plasmon-enhanced electrochemical oxidation of 4-(hydroxymethyl)benzoic acid

Supplementary Material

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CHORUS

Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?

Tomasz Adam Wesolowski

J. Chem. Phys. 157, 081102 (2022) https://doi.org/10.1063/5.0101791

Abstract

View articletitled, Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?

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ARTICLES

Theoretical Methods and Algorithms

A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals

Masaaki Saitow; Kazuma Uemura; Takeshi Yanai

J. Chem. Phys. 157, 084101 (2022) https://doi.org/10.1063/5.0094777

Abstract

View articletitled, A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals

Supplementary Material

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Temperature-controlled focusing of Brownian particles in a channel

In Special Collection: Fluids Meet Solids

Deming Nie; Jianzhong Lin

J. Chem. Phys. 157, 084102 (2022) https://doi.org/10.1063/5.0101169

Abstract

View articletitled, Temperature-controlled focusing of Brownian particles in a channel

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Effect of mixed Frenkel and charge transfer states in time-gated fluorescence spectra of perylene bisimides H-aggregates: Hierarchical equations of motion approach

In Special Collection: Photophysics in Emerging Photovoltaics

Mauro Cainelli; Raffaele Borrelli; Yoshitaka Tanimura

J. Chem. Phys. 157, 084103 (2022) https://doi.org/10.1063/5.0102000

Abstract

View articletitled, Effect of mixed Frenkel and charge transfer states in time-gated fluorescence spectra of perylene bisimides H-aggregates: Hierarchical equations of motion approach

Supplementary Material

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Efficient simulation of resonance Raman spectra with tight-binding approximations to density functional theory

Sahar Ashtari-Jafari; Zahra Jamshidi; Lucas Visscher

J. Chem. Phys. 157, 084104 (2022) https://doi.org/10.1063/5.0107220

Abstract

View articletitled, Efficient simulation of resonance Raman spectra with tight-binding approximations to density functional theory

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Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group

Duncan Bossion; Wenxiang Ying; Sutirtha N. Chowdhury; Pengfei Huo

J. Chem. Phys. 157, 084105 (2022) https://doi.org/10.1063/5.0094893

Abstract

View articletitled, Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group

Supplementary Material

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CHORUS

Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF

In Special Collection: Nature of the Chemical Bond

Mingxing Ren; Xin Liu; Lina Zhang; Xuhui Lin; Wei Wu; Zhenhua Chen

J. Chem. Phys. 157, 084106 (2022) https://doi.org/10.1063/5.0097614

Abstract

View articletitled, Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF

Supplementary Material

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Local charge-displacement analysis: Targeting local charge-flows in complex intermolecular interactions

In Special Collection: Nature of the Chemical Bond

G. Nottoli; B. Ballotta; S. Rampino

J. Chem. Phys. 157, 084107 (2022) https://doi.org/10.1063/5.0095142

Abstract

View articletitled, Local charge-displacement analysis: Targeting local charge-flows in complex intermolecular interactions

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A polarizable fragment density model and its applications

Yingfeng Zhang; Ji Qi; Rui Zhou; Minghui Yang

J. Chem. Phys. 157, 084108 (2022) https://doi.org/10.1063/5.0101437

Abstract

View articletitled, A polarizable fragment density model and its applications

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Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model

Yuri Alexandre Aoto

J. Chem. Phys. 157, 084109 (2022) https://doi.org/10.1063/5.0099102

Abstract

View articletitled, Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model

Supplementary Material

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Numerically “exact” simulations of a quantum Carnot cycle: Analysis using thermodynamic work diagrams

Shoki Koyanagi; Yoshitaka Tanimura

J. Chem. Phys. 157, 084110 (2022) https://doi.org/10.1063/5.0107305

Abstract

View articletitled, Numerically “exact” simulations of a quantum Carnot cycle: Analysis using thermodynamic work diagrams

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CHORUS

Theoretical comparison of real-time feedback-driven single-particle tracking techniques

Bertus van Heerden; Tjaart P. J. Krüger

J. Chem. Phys. 157, 084111 (2022) https://doi.org/10.1063/5.0096729

Abstract

View articletitled, Theoretical comparison of real-time feedback-driven single-particle tracking techniques

Supplementary Material

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High-frequency limit of spectroscopy

Vladimir U. Nazarov; Roi Baer

J. Chem. Phys. 157, 084112 (2022) https://doi.org/10.1063/5.0100317

Abstract

View articletitled, High-frequency limit of spectroscopy

Supplementary Material

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From free-energy profiles to activation free energies

In Special Collection: JCP Editors' Choice 2022

Johannes C. B. Dietschreit; Dennis J. Diestler; Andreas Hulm; Christian Ochsenfeld; Rafael Gómez-Bombarelli

J. Chem. Phys. 157, 084113 (2022) https://doi.org/10.1063/5.0102075

Abstract

View articletitled, From free-energy profiles to activation free energies

Supplementary Material

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Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method

Xiaoyan Wu; Shizheng Wen; Huajing Song; Thomas Frauenheim; Sergei Tretiak; ChiYung Yam; Yu Zhang

J. Chem. Phys. 157, 084114 (2022) https://doi.org/10.1063/5.0100339

Abstract

View articletitled, Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method

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Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

Abdulrahman Y. Zamani; Hrant P. Hratchian

J. Chem. Phys. 157, 084115 (2022) https://doi.org/10.1063/5.0100638

Abstract

View articletitled, Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

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CHORUS

Treating random sequential addition via the replica method

Ryan B. Jadrich; Beth A. Lindquist; Thomas M. Truskett

J. Chem. Phys. 157, 084116 (2022) https://doi.org/10.1063/5.0096276

Abstract

View articletitled, Treating random sequential addition via the replica method

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A general method for calculating solid/liquid interfacial free energies from atomistic simulations: Application to CaSO₄·xH₂O

Stephen R. Yeandel; Colin L. Freeman; John H. Harding

J. Chem. Phys. 157, 084117 (2022) https://doi.org/10.1063/5.0095130

Abstract

View articletitled, A general method for calculating solid/liquid interfacial free energies from atomistic simulations: Application to CaSO4·xH2O

Supplementary Material

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Extension of natural reaction orbital approach to multiconfigurational wavefunctions

In Special Collection: Nature of the Chemical Bond

Shuichi Ebisawa; Takuro Tsutsumi; Tetsuya Taketsugu

J. Chem. Phys. 157, 084118 (2022) https://doi.org/10.1063/5.0098230

Abstract

View articletitled, Extension of natural reaction orbital approach to multiconfigurational wavefunctions

Supplementary Material

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CHORUS

Coherent excitation energy transfer in model photosynthetic reaction center: Effects of non-Markovian quantum environment

Jie Fang; Zi-Hao Chen; Yu Su; Zi-Fan Zhu; Yao Wang; Rui-Xue Xu; YiJing Yan

J. Chem. Phys. 157, 084119 (2022) https://doi.org/10.1063/5.0104641

Abstract

View articletitled, Coherent excitation energy transfer in model photosynthetic reaction center: Effects of non-Markovian quantum environment

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Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

Nicolás O. Foglia; Dimitrios Maganas; Frank Neese

J. Chem. Phys. 157, 084120 (2022) https://doi.org/10.1063/5.0094709

Abstract

View articletitled, Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

Supplementary Material

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Deep learning-based quasi-continuum theory for structure of confined fluids

Haiyi Wu; N. R. Aluru

J. Chem. Phys. 157, 084121 (2022) https://doi.org/10.1063/5.0096481

Abstract

View articletitled, Deep learning-based quasi-continuum theory for structure of confined fluids

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CHORUS

Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition

Tommaso Nottoli; Sophia Burger; Stella Stopkowicz; Jürgen Gauss; Filippo Lipparini

J. Chem. Phys. 157, 084122 (2022) https://doi.org/10.1063/5.0101838

Abstract

View articletitled, Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition

Supplementary Material

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Gaussian product rule for two-electron wave functions

Goran Kovačević

J. Chem. Phys. 157, 084123 (2022) https://doi.org/10.1063/5.0101387

Abstract

View articletitled, Gaussian product rule for two-electron wave functions

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Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a⁴ $Σ$ ⁻ states of CH and CF

In Special Collection: Nature of the Chemical Bond

Thom H. Dunning, Jr.; Lu T. Xu

J. Chem. Phys. 157, 084124 (2022) https://doi.org/10.1063/5.0104693

Abstract

View articletitled, Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a4<math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="bold" xmlns="">Σ</mi></math>− states of CH and CF

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Advanced Experimental Techniques

A convenient method for assessing steady-state carrier density and lifetime in solar cell materials using pulse excitation measurements

In Special Collection: Photophysics in Emerging Photovoltaics

Taketo Handa; Takumi Yamada; Yoshihiko Kanemitsu

J. Chem. Phys. 157, 084201 (2022) https://doi.org/10.1063/5.0101926

Abstract

View articletitled, A convenient method for assessing steady-state carrier density and lifetime in solar cell materials using pulse excitation measurements

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CHORUS

Atoms, Molecules, and Clusters

Spin–orbit transitions in the $N^{+} ({}^{3}P_{J_{A}}) + H_{2} \to$ NH⁺(X²Π,⁴Σ⁻) + H(²S) reaction, using adiabatic and mixed quantum-adiabatic statistical approaches

Susana Gómez-Carrasco; Daniel Félix-González; Alfredo Aguado; Octavio Roncero

J. Chem. Phys. 157, 084301 (2022) https://doi.org/10.1063/5.0102376

Abstract

View articletitled, Spin–orbit transitions in the <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mrow><mtext>N</mtext></mrow><mrow><mo>+</mo></mrow></msup><mrow xmlns=""><mo stretchy="false">(</mo><mrow><mmultiscripts><mrow><mi>P</mi></mrow><mrow><msub><mrow><mi>J</mi></mrow><mrow><mi>A</mi></mrow></msub></mrow><mtext></mtext><mprescripts></mprescripts><mtext></mtext><mrow><mn>3</mn></mrow></mmultiscripts></mrow><mo stretchy="false">)</mo></mrow><mo xmlns="">+</mo><msub xmlns=""><mrow><mtext>H</mtext></mrow><mrow><mn>2</mn></mrow></msub><mspace width="0.3333em" xmlns=""></mspace><mo xmlns="">→</mo></math> NH+(X2Π,4Σ−) + H(2S) reaction, using adiabatic and mixed quantum-adiabatic statistical approaches

Supplementary Material

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Dissociative multi-ionization of N₂O molecules in strong femtosecond laser field

Wenbin Jiang; Xincheng Wang; Shuai Zhang; Ruichao Dong; Yuliang Guo; Jinze Feng; Zhenjie Shen; Tianmin Yan; Zhiyuan Zhu; Yuhai Jiang

J. Chem. Phys. 157, 084302 (2022) https://doi.org/10.1063/5.0102713

Abstract

View articletitled, Dissociative multi-ionization of N2O molecules in strong femtosecond laser field

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The AuSc, AuTi, and AuFe molecules: Determination of the bond energies by Knudsen effusion mass spectrometry experiments combined with ab initio calculations

In Special Collection: Nature of the Chemical Bond

Elena Lucci; Sara Giarrusso; Guido Gigli; Andrea Ciccioli

J. Chem. Phys. 157, 084303 (2022) https://doi.org/10.1063/5.0094621

Abstract

View articletitled, The AuSc, AuTi, and AuFe molecules: Determination of the bond energies by Knudsen effusion mass spectrometry experiments combined with ab initio calculations

Supplementary Material

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Dissociative electron attachment to p-fluoranil and p-chloranil

N. L. Asfandiarov; R. V. Galeev; S. A. Pshenichnyuk

J. Chem. Phys. 157, 084304 (2022) https://doi.org/10.1063/5.0102359

Abstract

View articletitled, Dissociative electron attachment to p-fluoranil and p-chloranil

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Precise equilibrium structures of 1H- and 2H-1,2,3-triazoles (C₂H₃N₃) by millimeter-wave spectroscopy

Maria A. Zdanovskaia; Brian J. Esselman; Samuel M. Kougias; Brent K. Amberger; John F. Stanton; R. Claude Woods; Robert J. McMahon

J. Chem. Phys. 157, 084305 (2022) https://doi.org/10.1063/5.0097750

Abstract

View articletitled, Precise equilibrium structures of 1H- and 2H-1,2,3-triazoles (C2H3N3) by millimeter-wave spectroscopy

Supplementary Material

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CHORUS

Ammonia: The molecule for establishing ¹⁴N and ¹⁵N absolute shielding scales and a source of information on nuclear magnetic moments

Włodzimierz Makulski; Juan J. Aucar; Gustavo A. Aucar

J. Chem. Phys. 157, 084306 (2022) https://doi.org/10.1063/5.0096523

Abstract

View articletitled, Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments

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Fine and hyperfine interactions of PbF studied by laser-induced fluorescence spectroscopy

Chengcheng Zhu; Hailing Wang; Ben Chen; Yini Chen; Tao Yang; Jianping Yin; Jinjun Liu

J. Chem. Phys. 157, 084307 (2022) https://doi.org/10.1063/5.0099716

Abstract

View articletitled, Fine and hyperfine interactions of PbF studied by laser-induced fluorescence spectroscopy

Supplementary Material

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CHORUS

Indirect x-ray photodesorption of ${}^{15}N_{2}$ and ${}^{13}{CO}$ from mixed and layered ices

R. Basalgète; D. Torres-Díaz; A. Lafosse; L. Amiaud; G. Féraud; P. Jeseck; L. Philippe; X. Michaut; J.-H. Fillion; M. Bertin

J. Chem. Phys. 157, 084308 (2022) https://doi.org/10.1063/5.0100014

Abstract

View articletitled, Indirect x-ray photodesorption of <math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mrow><mtext>N</mtext></mrow><mrow><mn>2</mn></mrow><mtext></mtext><mprescripts></mprescripts><mtext></mtext><mrow><mn>15</mn></mrow></mmultiscripts></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mrow><mtext>CO</mtext></mrow><mtext></mtext><mtext></mtext><mprescripts></mprescripts><mtext></mtext><mrow><mn>13</mn></mrow></mmultiscripts></math> from mixed and layered ices

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Role of bimetallic Au–Ir subnanometer clusters mediating O₂ adsorption and dissociation on anatase TiO₂ (101)

J. Fabila; D. Romero; O. Paz-Borbón; F. Buendía

J. Chem. Phys. 157, 084309 (2022) https://doi.org/10.1063/5.0100739

Abstract

View articletitled, Role of bimetallic Au–Ir subnanometer clusters mediating O2 adsorption and dissociation on anatase TiO2 (101)

Supplementary Material

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A new potential energy surface and rovibrational spectra of the CO–CO₂ complex: Dependence on the antisymmetric stretching vibration of CO₂

Yang Peng; Fangfang Zhu; Hua Zhu

J. Chem. Phys. 157, 084310 (2022) https://doi.org/10.1063/5.0100613

Abstract

View articletitled, A new potential energy surface and rovibrational spectra of the CO–CO2 complex: Dependence on the antisymmetric stretching vibration of CO2

Supplementary Material

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Helium droplet infrared spectroscopy of the butyl radicals

Kale E. King; Peter R. Franke; Gregory T. Pullen; Henry F. Schaefer, III; Gary E. Douberly

J. Chem. Phys. 157, 084311 (2022) https://doi.org/10.1063/5.0102287

Abstract

View articletitled, Helium droplet infrared spectroscopy of the butyl radicals

Supplementary Material

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CHORUS

Pitfalls of quantifying intersystem crossing rates in singlet-fission chromophore solutions

In Special Collection: Photophysics in Emerging Photovoltaics

Alexandra N. Stuart; Patrick C. Tapping; Tak W. Kee; David M. Huang

J. Chem. Phys. 157, 084312 (2022) https://doi.org/10.1063/5.0100619

Abstract

View articletitled, Pitfalls of quantifying intersystem crossing rates in singlet-fission chromophore solutions

Supplementary Material

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The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

In Special Collection: Nature of the Chemical Bond

Joani Mato; Demeter Tzeli; Sotiris S. Xantheas

J. Chem. Phys. 157, 084313 (2022) https://doi.org/10.1063/5.0094598

Abstract

View articletitled, The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

Supplementary Material

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Liquids, Glasses, and Crystals

Fluid–fluid phase transitions in a chiral molecular model

Yiming Wang; Frank H. Stillinger; Pablo G. Debenedetti

J. Chem. Phys. 157, 084501 (2022) https://doi.org/10.1063/5.0105851

Abstract

View articletitled, Fluid–fluid phase transitions in a chiral molecular model

Supplementary Material

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CHORUS

Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents

Sourav Palchowdhury; Kallol Mukherjee; Mark Maroncelli

J. Chem. Phys. 157, 084502 (2022) https://doi.org/10.1063/5.0107348

Abstract

View articletitled, Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents

Supplementary Material

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Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals

Derek P. Metcalf; Andrew Smith; Zachary L. Glick; C. David Sherrill

J. Chem. Phys. 157, 084503 (2022) https://doi.org/10.1063/5.0103644

Abstract

View articletitled, Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals

Supplementary Material

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CHORUS

Off-critical wetting layer divergence at the liquid/vapor interface of binary liquid mixtures

J. Charles Williamson; Emily E. Weatherford; Makayla M. DenBeste; K. Caroline Riley; Estella F. Yee; Sawyer T. Rogers; Clara A. Tibbetts

J. Chem. Phys. 157, 084504 (2022) https://doi.org/10.1063/5.0105690

Abstract

View articletitled, Off-critical wetting layer divergence at the liquid/vapor interface of binary liquid mixtures

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Materials, Surfaces, and Interfaces

Plasmonic hot carrier-driven photoelectrochemical water splitting on antenna–reactor Pt/Ag/TiO₂ Schottky nanodiodes

In Special Collection: Plasmon-Driven Energy Conversion

Heeyoung Kim; Hyewon Park; Mincheol Kang; Jeong Young Park

J. Chem. Phys. 157, 084701 (2022) https://doi.org/10.1063/5.0097713

Abstract

View articletitled, Plasmonic hot carrier-driven photoelectrochemical water splitting on antenna–reactor Pt/Ag/TiO2 Schottky nanodiodes

Supplementary Material

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Size-dependent effects of the thermal transport at gold nanoparticle–water interfaces

Oscar Gutiérrez-Varela; Samy Merabia; Ruben Santamaria

J. Chem. Phys. 157, 084702 (2022) https://doi.org/10.1063/5.0096033

Abstract

View articletitled, Size-dependent effects of the thermal transport at gold nanoparticle–water interfaces

Supplementary Material

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The role of crystal packing on the optical response of trialkyltetrelethynyl acenes

In Special Collection: Photophysics in Emerging Photovoltaics

Ling-Yi Huang; Qianxiang Ai; Chad Risko

J. Chem. Phys. 157, 084703 (2022) https://doi.org/10.1063/5.0097421

Abstract

View articletitled, The role of crystal packing on the optical response of trialkyltetrelethynyl acenes

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CHORUS

Molecular dynamics of preferential adsorption in mixed alkali–halide electrolytes at graphene electrodes

In Special Collection: Fluids Meet Solids

Jan Dočkal; Martin Lísal; Filip Moučka

J. Chem. Phys. 157, 084704 (2022) https://doi.org/10.1063/5.0097425

Abstract

View articletitled, Molecular dynamics of preferential adsorption in mixed alkali–halide electrolytes at graphene electrodes

Supplementary Material

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Expanding the absorption and photoresponse of 1D lead–halide perovskites via ultrafast charge transfer

In Special Collection: Photophysics in Emerging Photovoltaics

Zhongwei Chen; Yang Liu; Shaokuan Gong; Zixuan Zhang; Qinxuan Cao; Lingling Mao; Xihan Chen; Haipeng Lu

J. Chem. Phys. 157, 084705 (2022) https://doi.org/10.1063/5.0105878

Abstract

View articletitled, Expanding the absorption and photoresponse of 1D lead–halide perovskites via ultrafast charge transfer

Supplementary Material

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Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing

In Special Collection: Fluids Meet Solids

Max Huber; Xiao Hu; Andreas Zienert; Jörg Schuster; Stefan E. Schulz

J. Chem. Phys. 157, 084706 (2022) https://doi.org/10.1063/5.0097409

Abstract

View articletitled, Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing

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Self-trapped excitons in diamond: A Δ-SCF approach

William C. Mackrodt; Alexander Platonenko; Roberto Dovesi

J. Chem. Phys. 157, 084707 (2022) https://doi.org/10.1063/5.0097900

Abstract

View articletitled, Self-trapped excitons in diamond: A Δ-SCF approach

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Plasmonic reactivity of halogen thiophenols on gold nanoparticles studied by SERS and XPS

In Special Collection: Plasmon-Driven Energy Conversion

Robin Schürmann; Anushree Dutta; Kenny Ebel; Kosti Tapio; Aleksandar R. Milosavljević; Ilko Bald

J. Chem. Phys. 157, 084708 (2022) https://doi.org/10.1063/5.0098110

Abstract

View articletitled, Plasmonic reactivity of halogen thiophenols on gold nanoparticles studied by SERS and XPS

Supplementary Material

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Local collective dynamics at equilibrium BCC crystal–melt interfaces

In Special Collection: Fluids Meet Solids

Xin Zhang; Wenliang Lu; Zun Liang; Yashen Wang; Songtai Lv; Hongtao Liang; Brian B. Laird; Yang Yang

J. Chem. Phys. 157, 084709 (2022) https://doi.org/10.1063/5.0101348

Abstract

View articletitled, Local collective dynamics at equilibrium BCC crystal–melt interfaces

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Chemical Physics Software

ELECTRODE: An electrochemistry package for atomistic simulations

Ludwig J. V. Ahrens-Iwers; Mathijs Janssen; Shern R. Tee; Robert H. Meißner

J. Chem. Phys. 157, 084801 (2022) https://doi.org/10.1063/5.0099239

Abstract

View articletitled, ELECTRODE: An electrochemistry package for atomistic simulations

Supplementary Material

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Polymers and Soft Matter

Onsager reciprocal relations and chemo-mechanical coupling for chemically active colloids

Marco De Corato; Ignacio Pagonabarraga

J. Chem. Phys. 157, 084901 (2022) https://doi.org/10.1063/5.0098425

Abstract

View articletitled, Onsager reciprocal relations and chemo-mechanical coupling for chemically active colloids

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Structural and electrostatic properties between pH-responsive polyelectrolyte brushes studied by augmented strong stretching theory

Jun-Sik Sin

J. Chem. Phys. 157, 084902 (2022) https://doi.org/10.1063/5.0097783

Abstract

View articletitled, Structural and electrostatic properties between pH-responsive polyelectrolyte brushes studied by augmented strong stretching theory

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Flow-induced scission of wormlike micelles in nonionic surfactant solutions under shear flow

Yusuke Koide; Susumu Goto

J. Chem. Phys. 157, 084903 (2022) https://doi.org/10.1063/5.0096830

Abstract

View articletitled, Flow-induced scission of wormlike micelles in nonionic surfactant solutions under shear flow

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Biological Molecules and Networks

Amino acid deprotonation rates from classical force fields

Themis Lazaridis; Aliasghar Sepehri

J. Chem. Phys. 157, 085101 (2022) https://doi.org/10.1063/5.0101960

Abstract

View articletitled, Amino acid deprotonation rates from classical force fields

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CHORUS

Impact of A2T and D23N mutations on C99 homodimer conformations

Yan Lu; Freddie R. Salsbury, Jr.; Philippe Derreumaux

J. Chem. Phys. 157, 085102 (2022) https://doi.org/10.1063/5.0101622

Abstract

View articletitled, Impact of A2T and D23N mutations on C99 homodimer conformations

Supplementary Material

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Coarse-grained description of monounsaturated peroxidized phospholipid bilayers

Yangyang Zhang; Donghui Liu; Yiyang Zhang; Yachong Guo; Wenfei Li; Fabrice Thalmann

J. Chem. Phys. 157, 085103 (2022) https://doi.org/10.1063/5.0096658

Abstract

View articletitled, Coarse-grained description of monounsaturated peroxidized phospholipid bilayers

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