Issues

PERSPECTIVES

Energy landscapes—Past, present, and future: A perspective

J. C. Schön

J. Chem. Phys. 161, 050901 (2024) https://doi.org/10.1063/5.0212867

Abstract

View articletitled, Energy landscapes—Past, present, and future: A perspective

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COMMUNICATIONS

A density of states-based approach to determine temperature-dependent aggregation rates

L. F. Trugilho; S. Auer; L. G. Rizzi

J. Chem. Phys. 161, 051101 (2024) https://doi.org/10.1063/5.0221950

Abstract

View articletitled, A density of states-based approach to determine temperature-dependent aggregation rates

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SOFTWARE

Kylin-V: An open-source package calculating the dynamic and spectroscopic properties of large systems

In Special Collection: Algorithms and Software for Open Quantum System Dynamics

Yihe Xu; Chungen Liu; Haibo Ma

J. Chem. Phys. 161, 052501 (2024) https://doi.org/10.1063/5.0220712

Abstract

View articletitled, Kylin-V: An open-source package calculating the dynamic and spectroscopic properties of large systems

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Quantum chemical package Jaguar: A survey of recent developments and unique features

Yixiang Cao; Ty Balduf; Michael D. Beachy; M. Chandler Bennett; Art D. Bochevarov; Alan Chien; Pavel A. Dub; Kenneth G. Dyall; James W. Furness; Mathew D. Halls; Thomas F. Hughes; Leif D. Jacobson; H. Shaun Kwak; Daniel S. Levine; Daniel T. Mainz; Kevin B. Moore, III; Mats Svensson; Pablo E. Videla; Mark A. Watson; Richard A. Friesner

J. Chem. Phys. 161, 052502 (2024) https://doi.org/10.1063/5.0213317

Abstract

View articletitled, Quantum chemical package Jaguar: A survey of recent developments and unique features

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A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation

In Special Collection: Modular and Interoperable Software for Chemical Physics

David Poole; David B. Williams-Young; Andy Jiang; Zachary L. Glick; C. David Sherrill

J. Chem. Phys. 161, 052503 (2024) https://doi.org/10.1063/5.0216760

Abstract

View articletitled, A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation

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ARTICLES

Theoretical Methods and Algorithms

A rotational/roto-translational constraint method for condensed matter

Jitai Yang; Ke Li; Jia Liu; Jia Nie; Hui Li

J. Chem. Phys. 161, 054101 (2024) https://doi.org/10.1063/5.0216913

Abstract

View articletitled, A rotational/roto-translational constraint method for condensed matter

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Non-unique Hamiltonians for discrete symplectic dynamics

Liyan Ni; Yihao Zhao; Zhonghan Hu

J. Chem. Phys. 161, 054102 (2024) https://doi.org/10.1063/5.0221014

Abstract

View articletitled, Non-unique Hamiltonians for discrete symplectic dynamics

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Adaptive accelerated reactive molecular dynamics driven by parallel collective variables overcoming dimensionality explosion

Rui Zhou; Luyao Bao; Weifeng Bu; Feng Zhou

J. Chem. Phys. 161, 054103 (2024) https://doi.org/10.1063/5.0222514

Abstract

View articletitled, Adaptive accelerated reactive molecular dynamics driven by parallel collective variables overcoming dimensionality explosion

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Quantum nature of reactivity modification in vibrational polariton chemistry

In Special Collection: Algorithms and Software for Open Quantum System Dynamics

Yaling Ke; Jeremy O. Richardson

J. Chem. Phys. 161, 054104 (2024) https://doi.org/10.1063/5.0220908

Abstract

View articletitled, Quantum nature of reactivity modification in vibrational polariton chemistry

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A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions

Chaoqun Zhang; Kirk A. Peterson; Kenneth G. Dyall; Lan Cheng

J. Chem. Phys. 161, 054105 (2024) https://doi.org/10.1063/5.0217762

Abstract

View articletitled, A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions

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A meshless stochastic method for Poisson–Nernst–Planck equations

Henrique B. N. Monteiro; Daniel M. Tartakovsky

J. Chem. Phys. 161, 054106 (2024) https://doi.org/10.1063/5.0223018

Abstract

View articletitled, A meshless stochastic method for Poisson–Nernst–Planck equations

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Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange

In Special Collection: Monte Carlo methods, 70 years after Metropolis et al. (1953)

Jeongmin Kim; Benjamin Rotenberg

J. Chem. Phys. 161, 054107 (2024) https://doi.org/10.1063/5.0220913

Abstract

View articletitled, Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange

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Accurate estimation of the normalized mutual information of multidimensional data

Daniel Nagel; Georg Diez; Gerhard Stock

J. Chem. Phys. 161, 054108 (2024) https://doi.org/10.1063/5.0217960

Abstract

View articletitled, Accurate estimation of the normalized mutual information of multidimensional data

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A nearly complete treatment of the effect of non-adiabaticity on rovibrational energies of H$3+$ (Part III)

Ralph Jaquet

J. Chem. Phys. 161, 054109 (2024) https://doi.org/10.1063/5.0215051

Abstract

View articletitled, A nearly complete treatment of the effect of non-adiabaticity on rovibrational energies of H<span class="inline-formula no-formula-id"><span class="mathFormula"></span><math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mrow></mrow><mrow><mn>3</mn></mrow><mrow><mo>+</mo></mrow></msubsup></math></span> (Part III)

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Electronic dynamics through conical intersections via non-Markovian stochastic Schrödinger equation with complex modes

In Special Collection: Algorithms and Software for Open Quantum System Dynamics

Yukai Guo; Xing Gao

J. Chem. Phys. 161, 054110 (2024) https://doi.org/10.1063/5.0221087

Abstract

View articletitled, Electronic dynamics through conical intersections via non-Markovian stochastic Schrödinger equation with complex modes

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Harnessing collisional nonlinearity for enhanced harmonic generation by ultraviolet plasmonic nanoparticles

In Special Collection: Plasmon-mediated Nonlinear Optics and Dynamics

Matteo Silvestri; Matteo Venturi; Mattia Di Muzio; Raju Adhikary; Carino Ferrante; Paola Benassi; Andrea Marini

J. Chem. Phys. 161, 054111 (2024) https://doi.org/10.1063/5.0210865

Abstract

View articletitled, Harnessing collisional nonlinearity for enhanced harmonic generation by ultraviolet plasmonic nanoparticles

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Energy landscapes for clusters of hexapeptides

In Special Collection: Monte Carlo methods, 70 years after Metropolis et al. (1953)

Nicy; John W. R. Morgan; David J. Wales

J. Chem. Phys. 161, 054112 (2024) https://doi.org/10.1063/5.0220652

Abstract

View articletitled, Energy landscapes for clusters of hexapeptides

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Splitting probabilities as optimal controllers of rare reactive events

Aditya N. Singh; David T. Limmer

J. Chem. Phys. 161, 054113 (2024) https://doi.org/10.1063/5.0203840

Abstract

View articletitled, Splitting probabilities as optimal controllers of rare reactive events

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Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Montgomery Gray; John M. Herbert

J. Chem. Phys. 161, 054114 (2024) https://doi.org/10.1063/5.0206533

Abstract

View articletitled, Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

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Importance sampling for counting statistics in one-dimensional systems

In Special Collection: Monte Carlo methods, 70 years after Metropolis et al. (1953)

Ivan N. Burenev; Satya N. Majumdar; Alberto Rosso

J. Chem. Phys. 161, 054115 (2024) https://doi.org/10.1063/5.0221076

Abstract

View articletitled, Importance sampling for counting statistics in one-dimensional systems

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Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems

In Special Collection: Algorithms and Software for Open Quantum System Dynamics

Weitang Li; Jiajun Ren; Hengrui Yang; Haobin Wang; Zhigang Shuai

J. Chem. Phys. 161, 054116 (2024) https://doi.org/10.1063/5.0218773

Abstract

View articletitled, Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems

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Exciton energy transfer inside cavity—A benchmark study of polaritonic dynamics using the surface hopping method

In Special Collection: Polaritonics for Next Generation Materials

Priyam Kumar De; Amber Jain

J. Chem. Phys. 161, 054117 (2024) https://doi.org/10.1063/5.0216787

Abstract

View articletitled, Exciton energy transfer inside cavity—A benchmark study of polaritonic dynamics using the surface hopping method

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KeldyshQFT: A C++ codebase for real-frequency multiloop functional renormalization group and parquet computations of the single-impurity Anderson model

In Special Collection: Algorithms and Software for Open Quantum System Dynamics

Nepomuk Ritz; Anxiang Ge; Elias Walter; Santiago Aguirre; Jan von Delft; Fabian B. Kugler

J. Chem. Phys. 161, 054118 (2024) https://doi.org/10.1063/5.0221340

Abstract

View articletitled, KeldyshQFT: A C++ codebase for real-frequency multiloop functional renormalization group and parquet computations of the single-impurity Anderson model

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Advanced Experimental Techniques

Suppressing sidechain modes and improving structural resolution for 2D IR spectroscopy via vibrational lifetimes

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Kayla A. Hess; Cade K. Rohler; Dalton R. Boutwell; Jason M. Snyder; Lauren E. Buchanan

J. Chem. Phys. 161, 054201 (2024) https://doi.org/10.1063/5.0207523

Abstract

View articletitled, Suppressing sidechain modes and improving structural resolution for 2D IR spectroscopy via vibrational lifetimes

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Atoms, Molecules, and Clusters

Vibrational relaxation of HOD by collisions with Ar atoms

N. I. Butkovskaya; D. W. Setser

J. Chem. Phys. 161, 054301 (2024) https://doi.org/10.1063/5.0218695

Abstract

View articletitled, Vibrational relaxation of HOD by collisions with Ar atoms

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Delayed fragmentation of isolated nucleobases induced by MeV ions

T. Nakao; R. Takasu; H. Tsuchida; M. Saito; T. Majima

J. Chem. Phys. 161, 054302 (2024) https://doi.org/10.1063/5.0215222

Abstract

View articletitled, Delayed fragmentation of isolated nucleobases induced by MeV ions

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Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation

Patrik Hedvall; Johan Hörnquist; Sergey L. Yakovlev; Nils O. Elander; Åsa Larson

J. Chem. Phys. 161, 054303 (2024) https://doi.org/10.1063/5.0213714

Abstract

View articletitled, Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation

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Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

In Special Collection: Monte Carlo methods, 70 years after Metropolis et al. (1953)

Parsa Habibi; Poulumi Dey; Thijs J. H. Vlugt; Othonas A. Moultos

J. Chem. Phys. 161, 054304 (2024) https://doi.org/10.1063/5.0221004

Abstract

View articletitled, Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

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Vibrational heavy atom effect on relaxation and solvent shell dynamics in group VIII trimetallic carbonyls

In Special Collection: Time-resolved Vibrational Spectroscopy

Melissa J. Rey; Connor J. Reilly; Aaron M. Massari

J. Chem. Phys. 161, 054305 (2024) https://doi.org/10.1063/5.0216474

Abstract

View articletitled, Vibrational heavy atom effect on relaxation and solvent shell dynamics in group VIII trimetallic carbonyls

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Electron diffraction of foam-like clusters between xenon and helium in superfluid helium droplets

Marisol Trejo; Andrew Clifford; Ernesto Garcia Alfonso; Nadine Halberstadt; Lan Xue; Wei Kong

J. Chem. Phys. 161, 054306 (2024) https://doi.org/10.1063/5.0221682

Abstract

View articletitled, Electron diffraction of foam-like clusters between xenon and helium in superfluid helium droplets

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Experimental molecular structures in the gas phase at the upper size limit: The case of Si₆Tip₆

Yury V. Vishnevskiy; Yannic Heider; David Scheschkewitz

J. Chem. Phys. 161, 054307 (2024) https://doi.org/10.1063/5.0219926

Abstract

View articletitled, Experimental molecular structures in the gas phase at the upper size limit: The case of Si₆Tip₆

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Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C₇₀

K. Panchagnula; D. Graf; E. R. Johnson; A. J. W. Thom

J. Chem. Phys. 161, 054308 (2024) https://doi.org/10.1063/5.0223298

Abstract

View articletitled, Targeting spectroscopic accuracy for dispersion bound systems from <em>ab initio</em> techniques: Translational eigenstates of Ne@C₇₀

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Near-field induced local excitation dynamics of Na₁₀ and Na₁₀–N₂ from real-time TDDFT

In Special Collection: Plasmon-mediated Nonlinear Optics and Dynamics

Daisuke Nishizawa; Risa Amano; Tetsuya Taketsugu; Takeshi Iwasa

J. Chem. Phys. 161, 054309 (2024) https://doi.org/10.1063/5.0211353

Abstract

View articletitled, Near-field induced local excitation dynamics of Na₁₀ and Na₁₀–N₂ from real-time TDDFT

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CHORUS

Physical origin of the anisotropic exchange tensor close to the first-order spin–orbit coupling regime and impact of the electric field on its magnitude

Flaurent Heully-Alary; Barthélémy Pradines; Nicolas Suaud; Nathalie Guihéry

J. Chem. Phys. 161, 054310 (2024) https://doi.org/10.1063/5.0218707

Abstract

View articletitled, Physical origin of the anisotropic exchange tensor close to the first-order spin–orbit coupling regime and impact of the electric field on its magnitude

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A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations

Yanrong Jiang; Wenjin Cao; Zhubin Hu; Zhongyao Yue; Chunyuan Bai; Ruxin Li; Zhi Liu; Xue-Bin Wang; Peng Peng

J. Chem. Phys. 161, 054311 (2024) https://doi.org/10.1063/5.0218918

Abstract

View articletitled, A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and <em>ab initio</em> calculations

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Liquids, Glasses, and Crystals

Temperature dependence of spatial nanoheterogeneities of shear modulus in supercooled glycerol

V. N. Novikov

J. Chem. Phys. 161, 054501 (2024) https://doi.org/10.1063/5.0215095

Abstract

View articletitled, Temperature dependence of spatial nanoheterogeneities of shear modulus in supercooled glycerol

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Diffusion and structure of propylene carbonate–metal salt electrolyte solutions for post-lithium-ion batteries: From experiment to simulation

Argyrios V. Karatrantos; Maleen Middendorf; Daniil R. Nosov; Qiong Cai; Stephan Westermann; Katja Hoffmann; Pinchas Nürnberg; Alexander S. Shaplov; Monika Schönhoff

J. Chem. Phys. 161, 054502 (2024) https://doi.org/10.1063/5.0216222

Abstract

View articletitled, Diffusion and structure of propylene carbonate–metal salt electrolyte solutions for post-lithium-ion batteries: From experiment to simulation

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Evolution of liquid phase during homogenous non-equilibrium melting of Ta at superheating temperature

Yihan Wang; Tianmin Shao

J. Chem. Phys. 161, 054503 (2024) https://doi.org/10.1063/5.0210714

Abstract

View articletitled, Evolution of liquid phase during homogenous non-equilibrium melting of Ta at superheating temperature

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A transferable classical force field to describe glyme based lithium solvate ionic liquids

Orlando Carrillo-Bohórquez; Daniel G. Kuroda; Revati Kumar

J. Chem. Phys. 161, 054504 (2024) https://doi.org/10.1063/5.0214769

Abstract

View articletitled, A transferable classical force field to describe glyme based lithium solvate ionic liquids

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Rheological behavior and solution pH response properties of nanoparticle-regulated low surface tension systems

Xiaoping Li (李小平); Lijing Ma (马利静); Yu Zhou (周玉); Xinlong Lu (陆新龙); Li Jing (荆礼); Dengwei Jing (敬登伟)

J. Chem. Phys. 161, 054505 (2024) https://doi.org/10.1063/5.0220050

Abstract

View articletitled, Rheological behavior and solution pH response properties of nanoparticle-regulated low surface tension systems

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Can the AMOEBA forcefield be used for high pressure simulations? The extreme case of methane and water

In Special Collection: Water: Molecular Origins of its Anomalies

Matthew Kerr; Graeme J. Ackland; Davide Marenduzzo; Giovanni B. Brandani; Ciprian G. Pruteanu

J. Chem. Phys. 161, 054506 (2024) https://doi.org/10.1063/5.0211222

Abstract

View articletitled, Can the AMOEBA forcefield be used for high pressure simulations? The extreme case of methane and water

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Double glass transition in polyethylene naphthalate by MDSC, BDS, and TSDC

Juan Carlos Cañadas; José Antonio Diego; Sergio Diez-Berart; David Orencio López; Miguel Mudarra; Josep Salud; Jordi Sellarès

J. Chem. Phys. 161, 054507 (2024) https://doi.org/10.1063/5.0218135

Abstract

View articletitled, Double glass transition in polyethylene naphthalate by MDSC, BDS, and TSDC

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Materials, Surfaces, and Interfaces

Design of eco-friendly antifreeze peptides as novel inhibitors of gas-hydration kinetics

In Special Collection: Water: Molecular Origins of its Anomalies

Nan Zhang; Ying Zhu; Yan-Nan Li; Li-Rong Zhang; Feng-Shou Zhang; Jun-Jie Liu

J. Chem. Phys. 161, 054701 (2024) https://doi.org/10.1063/5.0211732

Abstract

View articletitled, Design of eco-friendly antifreeze peptides as novel inhibitors of gas-hydration kinetics

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Water structures in tip-charged carbon nanotubes

Yûi Ono; Eiji Yamamoto; Kenji Yasuoka

J. Chem. Phys. 161, 054702 (2024) https://doi.org/10.1063/5.0218315

Abstract

View articletitled, Water structures in tip-charged carbon nanotubes

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Surface populations as a model for the distance-dependence of the interfacial refractive index

In Special Collection: Festschrift in honor of Yuen-Ron Shen

Peter Yang; Aruna Kumarasiri; Dennis Hore

J. Chem. Phys. 161, 054703 (2024) https://doi.org/10.1063/5.0221234

Abstract

View articletitled, Surface populations as a model for the distance-dependence of the interfacial refractive index

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Competition among recombination pathways in single FAPbBr₃ nanocrystals

In Special Collection: Light-matter Interaction at the Nano and Molecular Scale

Prajit Kumar Singha; Tamoghna Mukhopadhyay; Ejaj Tarif; Fariyad Ali; Anindya Datta

J. Chem. Phys. 161, 054704 (2024) https://doi.org/10.1063/5.0205940

Abstract

View articletitled, Competition among recombination pathways in single FAPbBr₃ nanocrystals

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³He adsorbed on molecular hydrogen surfaces

In Special Collection: Monte Carlo methods, 70 years after Metropolis et al. (1953)

M. C. Gordillo; J. Boronat

J. Chem. Phys. 161, 054705 (2024) https://doi.org/10.1063/5.0218136

Abstract

View articletitled, ³He adsorbed on molecular hydrogen surfaces

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Effects of swift heavy ions on metal nanoparticles embedded in silica: Using linearly polarized light to monitor the elongation kinetics

Olivia Borrell-Grueiro; Yanela Mendez-González; Miguel L. Crespillo; José Olivares; Diego J. Ramos-Ramos; Elena Junquera; Luis Bañares; Andrés Guerrero-Martínez; Antonio Rivera; Ovidio Peña-Rodríguez

J. Chem. Phys. 161, 054706 (2024) https://doi.org/10.1063/5.0219685

Abstract

View articletitled, Effects of swift heavy ions on metal nanoparticles embedded in silica: Using linearly polarized light to monitor the elongation kinetics

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Resolving plasmon-mediated high-order multiphoton excitation pathways in dolmen nanostructures using ultrafast nonlinear optical interferometry

In Special Collection: Plasmon-mediated Nonlinear Optics and Dynamics

Tian Zhao; Xiaoying Liu; Dhriti Nepal; Kyoungyeon Park; Richard Vaia; Paul Nealey; Kenneth L. Knappenberger, Jr.

J. Chem. Phys. 161, 054707 (2024) https://doi.org/10.1063/5.0218363

Abstract

View articletitled, Resolving plasmon-mediated high-order multiphoton excitation pathways in dolmen nanostructures using ultrafast nonlinear optical interferometry

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Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?

In Special Collection: 2024 JCP Emerging Investigators Special Collection

B. Oudot; K. Doblhoff-Dier

J. Chem. Phys. 161, 054708 (2024) https://doi.org/10.1063/5.0220465

Abstract

View articletitled, Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?

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Chemiresistive effect of p-type delafossite CuScO₂ microsheets to gaseous alcohols

Hai Liu; Yu Zong; Tingting Zhao; Zhi Yang; Lunchao Zhong; Wenhuan Zhu

J. Chem. Phys. 161, 054709 (2024) https://doi.org/10.1063/5.0206331

Abstract

View articletitled, Chemiresistive effect of p-type delafossite CuScO₂ microsheets to gaseous alcohols

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Ionic Coulomb blockade controls the current in a short narrow carbon nanotube

William A. T. Gibby; Miraslau L. Barabash; Igor A. Khovanov; Dmitry G. Luchinsky; Peter V. E. McClintock

J. Chem. Phys. 161, 054710 (2024) https://doi.org/10.1063/5.0210853

Abstract

View articletitled, Ionic Coulomb blockade controls the current in a short narrow carbon nanotube

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Influence of molecular parameters on the representativeness of interfacial properties of simple fluids

B. Nicolás-Apolinar; B. Ibarra-Tandi; J. López-Lemus; D. P. Luis-Jiménez

J. Chem. Phys. 161, 054711 (2024) https://doi.org/10.1063/5.0210919

Abstract

View articletitled, Influence of molecular parameters on the representativeness of interfacial properties of simple fluids

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Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation. II. Effect of multiple occupancy

Miguel J. Torrejón; Jesús Algaba; Felipe J. Blas

J. Chem. Phys. 161, 054712 (2024) https://doi.org/10.1063/5.0220098

Abstract

View articletitled, Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation. II. Effect of multiple occupancy

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Plasmon dephasing time and optical field enhancement in a plasmonic nanobowl substrate studied by scanning near-field optical microscopy

In Special Collection: Plasmon-mediated Nonlinear Optics and Dynamics

Seiju Hasegawa; Masatoshi Kanoda; Mamoru Tamura; Kota Hayashi; Shiho Tokonami; Takuya Iida; Kohei Imura

J. Chem. Phys. 161, 054713 (2024) https://doi.org/10.1063/5.0216949

Abstract

View articletitled, Plasmon dephasing time and optical field enhancement in a plasmonic nanobowl substrate studied by scanning near-field optical microscopy

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CHORUS

Compositional engineering of interfacial charge transfer in van der Waals heterostructures of graphene and transition metal dichalcogenides

In Special Collection: Festschrift in honor of Louis E. Brus

Guanzhao Wen; Shuai Fu; Mischa Bonn; Hai I. Wang

J. Chem. Phys. 161, 054714 (2024) https://doi.org/10.1063/5.0210906

Abstract

View articletitled, Compositional engineering of interfacial charge transfer in van der Waals heterostructures of graphene and transition metal dichalcogenides

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Disorder and demixing in bidisperse particle systems assembling bcc crystals

Jasmin J. Kennard; H. Jonathan Zelaya Solano; Caleb D. Biddulph; Ryan C. Prager; Julia Dshemuchadse

J. Chem. Phys. 161, 054715 (2024) https://doi.org/10.1063/5.0219037

Abstract

View articletitled, Disorder and demixing in bidisperse particle systems assembling <em>bcc</em> crystals

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Polymers and Soft Matter

Critical adsorption and charge reversal in polyelectrolyte solutions: Analytical mean-field theory

C. M. Martens

J. Chem. Phys. 161, 054901 (2024) https://doi.org/10.1063/5.0222386

Abstract

View articletitled, Critical adsorption and charge reversal in polyelectrolyte solutions: Analytical mean-field theory

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Enhancing (quasi-)long-range order in a two-dimensional driven crystal

R. Maire; A. Plati

J. Chem. Phys. 161, 054902 (2024) https://doi.org/10.1063/5.0217958

Abstract

View articletitled, Enhancing (quasi-)long-range order in a two-dimensional driven crystal

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Nonlinear Poisson–Boltzmann solutions for charged parallel plates: When opposite charges repel

Alex Travesset

J. Chem. Phys. 161, 054903 (2024) https://doi.org/10.1063/5.0221826

Abstract

View articletitled, Nonlinear Poisson–Boltzmann solutions for charged parallel plates: When opposite charges repel

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Investigations of the adsorbed layer of polysulfone: Influence of the thickness of the adsorbed layer on the glass transition of thin films

Hassan Omar; Shayan Ahamadi; Deniz Hülagü; Gundula Hidde; Andreas Hertwig; Paulina Szymoniak; Andreas Schönhals

J. Chem. Phys. 161, 054904 (2024) https://doi.org/10.1063/5.0223415

Abstract

View articletitled, Investigations of the adsorbed layer of polysulfone: Influence of the thickness of the adsorbed layer on the glass transition of thin films

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Dynamics of side chains in poly(quinoxaline-2,3-diyl)s studied via quasielastic neutron scattering

R. Inoue; Y. Nagata; T. Tominaga; S. Sato; Y. Kawakita; T. Yamawaki; K. Morishima; M. Suginome; M. Sugiyama

J. Chem. Phys. 161, 054905 (2024) https://doi.org/10.1063/5.0215603

Abstract

View articletitled, Dynamics of side chains in poly(quinoxaline-2,3-diyl)s studied via quasielastic neutron scattering

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Interplay of phoresis and self-phoresis in active particles: Transport properties, phoretic, and self-phoretic coefficients

A. Arango-Restrepo; J. M. Rubi

J. Chem. Phys. 161, 054906 (2024) https://doi.org/10.1063/5.0220323

Abstract

View articletitled, Interplay of phoresis and self-phoresis in active particles: Transport properties, phoretic, and self-phoretic coefficients

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Sequence and gelation in supramolecular polymers

Christopher Balzer; Glenn H. Fredrickson

J. Chem. Phys. 161, 054907 (2024) https://doi.org/10.1063/5.0218748

Abstract

View articletitled, Sequence and gelation in supramolecular polymers

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Impact of non-reciprocal interactions on colloidal self-assembly with tunable anisotropy

Salman Fariz Navas; Sabine H. L. Klapp

J. Chem. Phys. 161, 054908 (2024) https://doi.org/10.1063/5.0214730

Abstract

View articletitled, Impact of non-reciprocal interactions on colloidal self-assembly with tunable anisotropy

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Biological Molecules and Networks

SCN as a local probe of protein structural dynamics

In Special Collection: Time-resolved Vibrational Spectroscopy

Sena Aydin; Seyedeh Maryam Salehi; Kai Töpfer; Markus Meuwly

J. Chem. Phys. 161, 055101 (2024) https://doi.org/10.1063/5.0216657

Abstract

View articletitled, SCN as a local probe of protein structural dynamics

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Salt induced slowdown of kinetics and dynamics during thermal gelation of egg-yolk

Nimmi Das Anthuparambil; Sonja Timmermann; Michelle Dargasz; Sebastian Retzbach; Maximilian D. Senft; Nafisa Begam; Anastasia Ragulskaya; Michael Paulus; Fajun Zhang; Fabian Westermeier; Michael Sprung; Frank Schreiber; Christian Gutt

J. Chem. Phys. 161, 055102 (2024) https://doi.org/10.1063/5.0219004

Abstract

View articletitled, Salt induced slowdown of kinetics and dynamics during thermal gelation of egg-yolk

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Origins of fine structure in DNA melting curves

Arevik V. Asatryan; Albert S. Benight; Artem V. Badasyan

J. Chem. Phys. 161, 055103 (2024) https://doi.org/10.1063/5.0213526

Abstract

View articletitled, Origins of fine structure in DNA melting curves

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LETTERS TO THE EDITOR

Comments

Comment on “Dispersion-corrected r²SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]

Éric Brémond; Ángel José Pérez-Jiménez; Juan Carlos Sancho-García; Carlo Adamo

J. Chem. Phys. 161, 057101 (2024) https://doi.org/10.1063/5.0217811

Extract

View articletitled, Comment on “Dispersion-corrected r²SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]

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Comment on “Binding Debye–Hückel theory for associative electrolyte solutions” [J. Chem. Phys. 159, 154503 (2023)]

Jean-Pierre Simonin; Olivier Bernard

J. Chem. Phys. 161, 057102 (2024) https://doi.org/10.1063/5.0189173

Abstract

View articletitled, Comment on “Binding Debye–Hückel theory for associative electrolyte solutions” [J. Chem. Phys. 159, 154503 (2023)]

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Response to “Comment on ‘Binding Debye–Hückel theory for associative electrolyte solutions’” [J. Chem. Phys. 159, 154503 (2023)]

S. Naseri Boroujeni; B. Maribo-Mogensen; X. Liang; G. M. Kontogeorgis

J. Chem. Phys. 161, 057103 (2024) https://doi.org/10.1063/5.0219433

Abstract

View articletitled, Response to “Comment on ‘Binding Debye–Hückel theory for associative electrolyte solutions’” [J. Chem. Phys. 159, 154503 (2023)]

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Errata

Erratum: “Quantum and classical molecular dynamics for H atom scattering from graphene” [J. Chem. Phys. 159, 194102 (2023)]

Lei Shi; Markus Schröder; Hans-Dieter Meyer; Daniel Peláez; Alec M. Wodtke; Kai Golibrzuch; Anna-Maria Schönemann; Alexander Kandratsenka; Fabien Gatti

J. Chem. Phys. 161, 059901 (2024) https://doi.org/10.1063/5.0227504

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View articletitled, Erratum: “Quantum and classical molecular dynamics for H atom scattering from graphene” [J. Chem. Phys. 159, 194102 (2023)]

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Erratum: “Theory of 2D electronic spectroscopy of water soluble chlorophyll-binding protein (WSCP): Signatures of Chl b derivate” [J. Chem. Phys. 160, 184114 (2024)]

Michael Riedl; Thomas Renger; Joachim Seibt

J. Chem. Phys. 161, 059902 (2024) https://doi.org/10.1063/5.0227339

Extract

View articletitled, Erratum: “Theory of 2D electronic spectroscopy of water soluble chlorophyll-binding protein (WSCP): Signatures of Chl <em>b</em> derivate” [J. Chem. Phys. 160, 184114 (2024)]

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