Issues

EDITORIALS

PERSPECTIVES

Frequency comb-based multidimensional coherent spectroscopy bridges the gap between fundamental science and cutting-edge technology

In Special Collection: Coherent Multidimensional Spectroscopy

Bachana Lomsadze

J. Chem. Phys. 154, 160901 (2021) https://doi.org/10.1063/5.0047164

Abstract

View articletitled, Frequency comb-based multidimensional coherent spectroscopy bridges the gap between fundamental science and cutting-edge technology

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COMMUNICATIONS

A grid-free approach for simulating sweep and cyclic voltammetry

Alec J. Coffman; Jianfeng Lu; Joseph E. Subotnik

J. Chem. Phys. 154, 161101 (2021) https://doi.org/10.1063/5.0044156

Abstract

View articletitled, A grid-free approach for simulating sweep and cyclic voltammetry

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CHORUS

ARTICLES

Theoretical Methods and Algorithms

Unraveling exciton processes in Ir(ppy)₃:CBP OLED films upon photoexcitation

Stephen Sanderson; George Vamvounis; Alan E. Mark; Paul L. Burn; Ronald D. White; Bronson W. Philippa

J. Chem. Phys. 154, 164101 (2021) https://doi.org/10.1063/5.0044177

Abstract

View articletitled, Unraveling exciton processes in Ir(ppy)₃:CBP OLED films upon photoexcitation

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Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry , JCP Editors' Choice 2021

Daria Drwal; Ewa Pastorczak; Katarzyna Pernal

J. Chem. Phys. 154, 164102 (2021) https://doi.org/10.1063/5.0046852

Abstract

View articletitled, Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum

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Ab initio molecular dynamics on quantum computers

Dmitry A. Fedorov; Matthew J. Otten; Stephen K. Gray; Yuri Alexeev

J. Chem. Phys. 154, 164103 (2021) https://doi.org/10.1063/5.0046930

Abstract

View articletitled, <em>Ab initio</em> molecular dynamics on quantum computers

Supplementary Material

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CHORUS

A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods

Benjamin Helmich-Paris

J. Chem. Phys. 154, 164104 (2021) https://doi.org/10.1063/5.0040798

Abstract

View articletitled, A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods

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Improved predictions of thermomechanical properties of molecular crystals from energy and dispersion corrected DFT

X. Bidault; S. Chaudhuri

J. Chem. Phys. 154, 164105 (2021) https://doi.org/10.1063/5.0041511

Abstract

View articletitled, Improved predictions of thermomechanical properties of molecular crystals from energy and dispersion corrected DFT

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Conformational statistics of non-equilibrium polymer loops in Rouse model with active loop extrusion

Dmitry Starkov; Vladimir Parfenyev; Sergey Belan

J. Chem. Phys. 154, 164106 (2021) https://doi.org/10.1063/5.0048942

Abstract

View articletitled, Conformational statistics of non-equilibrium polymer loops in Rouse model with active loop extrusion

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A polarizable three-layer frozen density embedding/molecular mechanics approach

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Franco Egidi; Sara Angelico; Piero Lafiosca; Tommaso Giovannini; Chiara Cappelli

J. Chem. Phys. 154, 164107 (2021) https://doi.org/10.1063/5.0045574

Abstract

View articletitled, A polarizable three-layer frozen density embedding/molecular mechanics approach

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A fast and robust trajectory surface hopping method: Application to the intermolecular photodissociation of a carbon dioxide dimer cation (CO₂)₂⁺

In Special Collection: Quantum Dynamics with ab Initio Potentials

Manabu Kanno; Toshiaki Maeda; Yuji Nakashima; Fuminori Misaizu; Hirohiko Kono

J. Chem. Phys. 154, 164108 (2021) https://doi.org/10.1063/5.0045402

Abstract

View articletitled, A fast and robust trajectory surface hopping method: Application to the intermolecular photodissociation of a carbon dioxide dimer cation (CO₂)₂⁺

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Fast Ewald summation for electrostatic potentials with arbitrary periodicity

D. S. Shamshirgar; J. Bagge; A.-K. Tornberg

J. Chem. Phys. 154, 164109 (2021) https://doi.org/10.1063/5.0044895

Abstract

View articletitled, Fast Ewald summation for electrostatic potentials with arbitrary periodicity

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DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

Georgi L. Stoychev; Alexander A. Auer; Jürgen Gauss; Frank Neese

J. Chem. Phys. 154, 164110 (2021) https://doi.org/10.1063/5.0047125

Abstract

View articletitled, DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

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Space–time histories approach to fast stochastic simulation of bimolecular reactions

Thorsten Prüstel; Martin Meier-Schellersheim

J. Chem. Phys. 154, 164111 (2021) https://doi.org/10.1063/5.0037266

Abstract

View articletitled, Space–time histories approach to fast stochastic simulation of bimolecular reactions

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On the molecular electronic flux: Role of nonadiabaticity and violation of conservation

Kota Hanasaki; Kazuo Takatsuka

J. Chem. Phys. 154, 164112 (2021) https://doi.org/10.1063/5.0049821

Abstract

View articletitled, On the molecular electronic flux: Role of nonadiabaticity and violation of conservation

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Multi-body effects in a coarse-grained protein force field

Jiang Wang; Nicholas Charron; Brooke Husic; Simon Olsson; Frank Noé; Cecilia Clementi

J. Chem. Phys. 154, 164113 (2021) https://doi.org/10.1063/5.0041022

Abstract

View articletitled, Multi-body effects in a coarse-grained protein force field

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CHORUS

Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections

József Csóka; Mihály Kállay

J. Chem. Phys. 154, 164114 (2021) https://doi.org/10.1063/5.0041276

Abstract

View articletitled, Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections

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Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

Rebecca K. Lindsey; Sorin Bastea; Nir Goldman; Laurence E. Fried

J. Chem. Phys. 154, 164115 (2021) https://doi.org/10.1063/5.0047800

Abstract

View articletitled, Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

Supplementary Material

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For an ab initio calculation of the magnetic excitations: RelaxSE!

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry , Chemical Physics Software Collection

Elisa Rebolini; Marie-Bernadette Lepetit

J. Chem. Phys. 154, 164116 (2021) https://doi.org/10.1063/5.0045672

Abstract

View articletitled, For an <em>ab initio</em> calculation of the magnetic excitations: R<span class="small-caps">elax</span>SE!

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Atoms, Molecules, and Clusters

Spontaneous electron emission vs dissociation in internally hot silver dimer anions

In Special Collection: Quantum Dynamics with ab Initio Potentials

P. Jasik; J. Franz; D. Kędziera; T. Kilich; J. Kozicki; J. E. Sienkiewicz

J. Chem. Phys. 154, 164301 (2021) https://doi.org/10.1063/5.0046060

Abstract

View articletitled, Spontaneous electron emission vs dissociation in internally hot silver dimer anions

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A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules

Tonghuan Jiang; Yilin Chen; Nikolay A. Bogdanov; Enge Wang; Ali Alavi; Ji Chen

J. Chem. Phys. 154, 164302 (2021) https://doi.org/10.1063/5.0046464

Abstract

View articletitled, A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules

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Conformational preferences of diallylamine: A rotational spectroscopic and theoretical study

Weslley G. D. P. Silva; Gabrielle Daudet; Sem Perez; Sven Thorwirth; Jennifer van Wijngaarden

J. Chem. Phys. 154, 164303 (2021) https://doi.org/10.1063/5.0048699

Abstract

View articletitled, Conformational preferences of diallylamine: A rotational spectroscopic and theoretical study

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Thermophysical properties of low-density neon gas from highly accurate first-principles calculations and dielectric-constant gas thermometry measurements

Robert Hellmann; Christof Gaiser; Bernd Fellmuth; Tatjana Vasyltsova; Eckard Bich

J. Chem. Phys. 154, 164304 (2021) https://doi.org/10.1063/5.0047999

Abstract

View articletitled, Thermophysical properties of low-density neon gas from highly accurate first-principles calculations and dielectric-constant gas thermometry measurements

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A comparison of the chemical bonding and reactivity of Si₈H₈O₁₂ and Ge₈H₈O₁₂: A theoretical study

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Jules Tshishimbi Muya; Kelling J. Donald; Arnout Ceulemans; Carol Parish

J. Chem. Phys. 154, 164305 (2021) https://doi.org/10.1063/5.0046059

Abstract

View articletitled, A comparison of the chemical bonding and reactivity of Si₈H₈O₁₂ and Ge₈H₈O₁₂: A theoretical study

Supplementary Material

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CHORUS

Coupling of torsion and OH-stretching in tert-butyl hydroperoxide. I. The cold and warm first OH-stretching overtone spectrum

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Anne S. Hansen; Rachel M. Huchmala; Emil Vogt; Mark A. Boyer; Trisha Bhagde; Michael F. Vansco; Casper V. Jensen; Alexander Kjærsgaard; Henrik G. Kjaergaard; Anne B. McCoy; Marsha I. Lester

J. Chem. Phys. 154, 164306 (2021) https://doi.org/10.1063/5.0048020

Abstract

View articletitled, Coupling of torsion and OH-stretching in <em>tert</em>-butyl hydroperoxide. I. The cold and warm first OH-stretching overtone spectrum

Supplementary Material

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CHORUS

Coupling of torsion and OH-stretching in tert-butyl hydroperoxide. II. The OH-stretching fundamental and overtone spectra

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Emil Vogt; Rachel M. Huchmala; Casper V. Jensen; Mark A. Boyer; Jens Wallberg; Anne S. Hansen; Alexander Kjærsgaard; Marsha I. Lester; Anne B. McCoy; Henrik G. Kjaergaard

J. Chem. Phys. 154, 164307 (2021) https://doi.org/10.1063/5.0048022

Abstract

View articletitled, Coupling of torsion and OH-stretching in <em>tert</em>-butyl hydroperoxide. II. The OH-stretching fundamental and overtone spectra

Supplementary Material

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CHORUS

On the redox property of Ag₁₆Au₁₃ clusters: One-way conversion from anionic [Au₁₃Ag₁₆L₂₄]^3$−$ to charge neutral [Au₁₃Ag₁₆L₂₄]

In Special Collection: From Atom-Precise Nanoclusters to Superatom Materials

Qing Chen; Zhaoxian Qin; Shuang Liu; Mingchang Zhu; Gao Li

J. Chem. Phys. 154, 164308 (2021) https://doi.org/10.1063/5.0048931

Abstract

View articletitled, On the redox property of Ag₁₆Au₁₃ clusters: One-way conversion from anionic [Au₁₃Ag₁₆L₂₄]^{3<span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><mo xmlns="">−</mo></math></span>} to charge neutral [Au₁₃Ag₁₆L₂₄]

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High resolution infrared spectroscopy of (HCl)₂ and (DCl)₂ isolated in solid parahydrogen: Interchange-tunneling in a quantum solid

David T. Anderson; Mario E. Fajardo; C. Michael Lindsay

J. Chem. Phys. 154, 164309 (2021) https://doi.org/10.1063/5.0049599

Abstract

View articletitled, High resolution infrared spectroscopy of (HCl)₂ and (DCl)₂ isolated in solid parahydrogen: Interchange-tunneling in a quantum solid

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CHORUS

Atom interferometry with quantized light pulses

Katharina Soukup; Fabio Di Pumpo; Tobias Asano; Wolfgang P. Schleich; Enno Giese

J. Chem. Phys. 154, 164310 (2021) https://doi.org/10.1063/5.0048806

Abstract

View articletitled, Atom interferometry with quantized light pulses

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Liquids, Glasses, and Crystals

General relations to obtain the time-dependent heat capacity from isothermal simulations

L. Klochko; J. Baschnagel; J. P. Wittmer; A. N. Semenov

J. Chem. Phys. 154, 164501 (2021) https://doi.org/10.1063/5.0046697

Abstract

View articletitled, General relations to obtain the time-dependent heat capacity from isothermal simulations

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Extended aging of Ge–Se glasses below the glass transition temperature

Ellyn A. King; Sabyasachi Sen; Wataru Takeda; Catherine Boussard-Pledel; Bruno Bureau; Jean-Pierre Guin; Pierre Lucas

J. Chem. Phys. 154, 164502 (2021) https://doi.org/10.1063/5.0050474

Abstract

View articletitled, Extended aging of Ge–Se glasses below the glass transition temperature

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CHORUS

Quantifying the effect of polar interactions on the behavior of binary mixtures: Phase, interfacial, and excess properties

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Ismail I. I. Alkhatib; Lourdes F. Vega

J. Chem. Phys. 154, 164503 (2021) https://doi.org/10.1063/5.0046034

Abstract

View articletitled, Quantifying the effect of polar interactions on the behavior of binary mixtures: Phase, interfacial, and excess properties

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The atomic structure and dynamics at the CaCO₃ vaterite–water interface: A classical molecular dynamics study

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Alicia Schuitemaker; Paolo Raiteri; Raffaella Demichelis

J. Chem. Phys. 154, 164504 (2021) https://doi.org/10.1063/5.0049483

Abstract

View articletitled, The atomic structure and dynamics at the CaCO₃ vaterite–water interface: A classical molecular dynamics study

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Searching local order parameters to classify water structures of ice Ih, Ic, and liquid

Hideo Doi; Kazuaki Z. Takahashi; Takeshi Aoyagi

J. Chem. Phys. 154, 164505 (2021) https://doi.org/10.1063/5.0049258

Abstract

View articletitled, Searching local order parameters to classify water structures of ice Ih, Ic, and liquid

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Extension of Kirkwood–Buff theory to solids and its application to the compressibility of fcc argon

Masafumi Miyaji; Bastien Radola; Jean-Marc Simon; Peter Krüger

J. Chem. Phys. 154, 164506 (2021) https://doi.org/10.1063/5.0049673

Abstract

View articletitled, Extension of Kirkwood–Buff theory to solids and its application to the compressibility of fcc argon

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Homogenous nucleation rate of CO₂ hydrates using transition interface sampling

A. Arjun; Peter G. Bolhuis

J. Chem. Phys. 154, 164507 (2021) https://doi.org/10.1063/5.0044883

Abstract

View articletitled, Homogenous nucleation rate of CO₂ hydrates using transition interface sampling

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On the coupling between ionic conduction and dipolar relaxation in deep eutectic solvents: Influence of hydration and glassy dynamics

In Special Collection: Chemical Physics of Deep Eutectic Solvents

Aicha Jani; Benjamin Malfait; Denis Morineau

J. Chem. Phys. 154, 164508 (2021) https://doi.org/10.1063/5.0050766

Abstract

View articletitled, On the coupling between ionic conduction and dipolar relaxation in deep eutectic solvents: Influence of hydration and glassy dynamics

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Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants

Vikram Khanna; Jamshed Anwar; Daan Frenkel; Michael F. Doherty; Baron Peters

J. Chem. Phys. 154, 164509 (2021) https://doi.org/10.1063/5.0044833

Abstract

View articletitled, Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants

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CHORUS

Dimensionality dependence of the Kauzmann temperature: A case study using bulk and confined water

In Special Collection: Fluids in Nanopores

Mohd Moid; Srikanth Sastry; Chandan Dasgupta; Tod A. Pascal; Prabal K. Maiti

J. Chem. Phys. 154, 164510 (2021) https://doi.org/10.1063/5.0047656

Abstract

View articletitled, Dimensionality dependence of the Kauzmann temperature: A case study using bulk and confined water

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On the time-dependent electrolyte Seebeck effect

André Luiz Sehnem; Mathijs Janssen

J. Chem. Phys. 154, 164511 (2021) https://doi.org/10.1063/5.0045137

Abstract

View articletitled, On the time-dependent electrolyte Seebeck effect

Supplementary Material

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Frequency-dependent specific heat in quantum supercooled liquids: A mode-coupling study

Ankita Das; Eran Rabani; Kunimasa Miyazaki; Upendra Harbola

J. Chem. Phys. 154, 164512 (2021) https://doi.org/10.1063/5.0049470

Abstract

View articletitled, Frequency-dependent specific heat in quantum supercooled liquids: A mode-coupling study

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Donor–acceptor complex formation in tetra-n-butylammonium chloride: n-decanoic acid deep eutectic solvent

In Special Collection: Chemical Physics of Deep Eutectic Solvents

Divya Dhingra; Vaishali Khokhar; Shreya Juneja; Siddharth Pandey

J. Chem. Phys. 154, 164513 (2021) https://doi.org/10.1063/5.0051395

Abstract

View articletitled, Donor–acceptor complex formation in tetra-<em>n</em>-butylammonium chloride: <em>n</em>-decanoic acid deep eutectic solvent

Supplementary Material

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Computing the frequency fluctuation dynamics of highly coupled vibrational transitions using neural networks

Xiaoliu Zhang; Xiaobing Chen; Daniel G. Kuroda

J. Chem. Phys. 154, 164514 (2021) https://doi.org/10.1063/5.0044911

Abstract

View articletitled, Computing the frequency fluctuation dynamics of highly coupled vibrational transitions using neural networks

Supplementary Material

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Materials, Surfaces, and Interfaces

Surface and zeta potentials of charged permeable nanocoatings

Elena F. Silkina; Naren Bag; Olga I. Vinogradova

J. Chem. Phys. 154, 164701 (2021) https://doi.org/10.1063/5.0041350

Abstract

View articletitled, Surface and zeta potentials of charged permeable nanocoatings

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Comparison of atomic force microscopy force curve and solvation structure studied by integral equation theory

Kota Hashimoto; Ken-ichi Amano; Naoya Nishi; Hiroshi Onishi; Tetsuo Sakka

J. Chem. Phys. 154, 164702 (2021) https://doi.org/10.1063/5.0046600

Abstract

View articletitled, Comparison of atomic force microscopy force curve and solvation structure studied by integral equation theory

Supplementary Material

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Comparative study of single-atom gold and iridium on CeO₂{111}

In Special Collection: Heterogeneous Single-Atom Catalysis

Cameron J. Owen; Stephen J. Jenkins

J. Chem. Phys. 154, 164703 (2021) https://doi.org/10.1063/5.0048953

Abstract

View articletitled, Comparative study of single-atom gold and iridium on CeO₂{111}

Supplementary Material

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Effects of interfaces on structure and dynamics of water droplets on a graphene surface: A molecular dynamics study

Manish Maurya; Atanu K. Metya; Jayant K. Singh; Shinji Saito

J. Chem. Phys. 154, 164704 (2021) https://doi.org/10.1063/5.0046817

Abstract

View articletitled, Effects of interfaces on structure and dynamics of water droplets on a graphene surface: A molecular dynamics study

Supplementary Material

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Manipulation of CO adsorption over Me₁/CeO₂ by heterocation doping: Key roles of single-atom adsorption energy

In Special Collection: Heterogeneous Single-Atom Catalysis

Kota Murakami; Yuta Mizutani; Hiroshi Sampei; Atsushi Ishikawa; Yasushi Sekine

J. Chem. Phys. 154, 164705 (2021) https://doi.org/10.1063/5.0049582

Abstract

View articletitled, Manipulation of CO adsorption over Me₁/CeO₂ by heterocation doping: Key roles of single-atom adsorption energy

Supplementary Material

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Confinement effects on the solvation structure of solvated alkaline metal cations in a single-digit 1T-MoS₂ nanochannel: A first-principles study

Cheng Zhan; Yangyunli Sun; Fikret Aydin; Y. Morris Wang; Tuan Anh Pham

J. Chem. Phys. 154, 164706 (2021) https://doi.org/10.1063/5.0047554

Abstract

View articletitled, Confinement effects on the solvation structure of solvated alkaline metal cations in a single-digit 1T-MoS₂ nanochannel: A first-principles study

Supplementary Material

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Solar to hydrocarbon production using metal-free water-soluble bulk heterojunction of conducting polymer nanoparticle and graphene oxide

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Hsiang-Ting Lien; Yu-Chung Chang; Chih-Yang Huang; Hsin-Cheng Hsu; Sun-Tang Chang; Deniz P. Wong; Chia-Hsin Wang; Chen-Hao Wang; Kuei-Hsien Chen; Li-Chyong Chen

J. Chem. Phys. 154, 164707 (2021) https://doi.org/10.1063/5.0042716

Abstract

View articletitled, Solar to hydrocarbon production using metal-free water-soluble bulk heterojunction of conducting polymer nanoparticle and graphene oxide

Supplementary Material

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Amide-based deep eutectic solvents containing LiFSI and NaFSI salts as superionic electrolytes for supercapacitor applications

In Special Collection: Chemical Physics of Deep Eutectic Solvents

Samia Amara; Warda Zaidi; Laure Timperman; Georgios Nikiforidis; Mérièm Anouti

J. Chem. Phys. 154, 164708 (2021) https://doi.org/10.1063/5.0048392

Abstract

View articletitled, Amide-based deep eutectic solvents containing LiFSI and NaFSI salts as superionic electrolytes for supercapacitor applications

Supplementary Material

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Upstream events dictate interfacial slip in geometrically converging nanopores

Nilanjan Mondal; Abhirup Chaudhuri; Chirodeep Bakli; Suman Chakraborty

J. Chem. Phys. 154, 164709 (2021) https://doi.org/10.1063/5.0050317

Abstract

View articletitled, Upstream events dictate interfacial slip in geometrically converging nanopores

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Dynamics of heterogeneous wetting in periodic hybrid nanopores

In Special Collection: Fluids in Nanopores

C. Picard; V. Gérard; L. Michel; X. Cattoën; E. Charlaix

J. Chem. Phys. 154, 164710 (2021) https://doi.org/10.1063/5.0044391

Abstract

View articletitled, Dynamics of heterogeneous wetting in periodic hybrid nanopores

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Polymers and Soft Matter

Characterization of MIPS in a suspension of repulsive active Brownian particles through dynamical features

José Martin-Roca; Raul Martinez; Lachlan C. Alexander; Angel Luis Diez; Dirk G. A. L. Aarts; Francisco Alarcon; Jorge Ramírez; Chantal Valeriani

J. Chem. Phys. 154, 164901 (2021) https://doi.org/10.1063/5.0040141

Abstract

View articletitled, Characterization of MIPS in a suspension of repulsive active Brownian particles through dynamical features

Supplementary Material

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Lateral diffusion of single poly(ethylene oxide) chains on the surfaces of glassy and molten polymer films

Matthew Mears; Zhenyu J. Zhang; Ryan C. D. Jackson; Yuchen Si; Tigerlily J. B. Bradford; John M. Torkelson; Mark Geoghegan

J. Chem. Phys. 154, 164902 (2021) https://doi.org/10.1063/5.0051351

Abstract

View articletitled, Lateral diffusion of single poly(ethylene oxide) chains on the surfaces of glassy and molten polymer films

Supplementary Material

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Oscillatory shear-induced bcc–fcc martensitic transformation in a colloidal suspension with long-range repulsive interactions

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Giulia Fiorucci; Marjolein Dijkstra

J. Chem. Phys. 154, 164903 (2021) https://doi.org/10.1063/5.0045537

Abstract

View articletitled, Oscillatory shear-induced bcc–fcc martensitic transformation in a colloidal suspension with long-range repulsive interactions

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Repulsive and attractive depletion forces mediated by nonadsorbing polyelectrolytes in the Donnan limit

In Special Collection: Depletion Forces and Asakura-Oosawa Theory

Jasper Landman; Max P. M. Schelling; Remco Tuinier; Mark Vis

J. Chem. Phys. 154, 164904 (2021) https://doi.org/10.1063/5.0044749

Abstract

View articletitled, Repulsive and attractive depletion forces mediated by nonadsorbing polyelectrolytes in the Donnan limit

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Point defects in crystals of charged colloids

In Special Collection: JCP Editors' Choice 2021

Rinske M. Alkemade; Marjolein de Jager; Berend van der Meer; Frank Smallenburg; Laura Filion

J. Chem. Phys. 154, 164905 (2021) https://doi.org/10.1063/5.0047034

Abstract

View articletitled, Point defects in crystals of charged colloids

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Biological Molecules and Networks

Site-selective dynamics of azidolysozyme

In Special Collection: Coherent Multidimensional Spectroscopy

Seyedeh Maryam Salehi; Markus Meuwly

J. Chem. Phys. 154, 165101 (2021) https://doi.org/10.1063/5.0047330

Abstract

View articletitled, Site-selective dynamics of azidolysozyme

Supplementary Material

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Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry , JCP Editors' Choice 2021

Sergio Pérez-Conesa; Eric G. Keeler; Dongyu Zhang; Lucie Delemotte; Ann E. McDermott

J. Chem. Phys. 154, 165102 (2021) https://doi.org/10.1063/5.0040649

Abstract

View articletitled, Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel

Supplementary Material

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CHORUS

How adding a single methylene to dihydrofolate reductase can change its conformational dynamics

In Special Collection: Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

Ryan W. Penhallurick; Alliyah Harold; Maya D. Durnal; Toshiko Ichiye

J. Chem. Phys. 154, 165103 (2021) https://doi.org/10.1063/5.0047942

Abstract

View articletitled, How adding a single methylene to dihydrofolate reductase can change its conformational dynamics

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LETTERS TO THE EDITOR

Errata