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No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes

Nadine C. Bradbury; Barry Y. Li; Tucker Allen; Justin R. Caram; Daniel Neuhauser

J. Chem. Phys. 161, 141101 (2024) https://doi.org/10.1063/5.0223783

Abstract

View articletitled, No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes

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CHORUS

ARTICLES

Theoretical Methods and Algorithms

Bridging electronic and classical density-functional theory using universal machine-learned functional approximations

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Michelle M. Kelley; Joshua Quinton; Kamron Fazel; Nima Karimitari; Christopher Sutton; Ravishankar Sundararaman

J. Chem. Phys. 161, 144101 (2024) https://doi.org/10.1063/5.0223792

Abstract

View articletitled, Bridging electronic and classical density-functional theory using universal machine-learned functional approximations

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CHORUS

Charge transport in organic semiconductors from the mapping approach to surface hopping

Johan E. Runeson; Thomas J. G. Drayton; David E. Manolopoulos

J. Chem. Phys. 161, 144102 (2024) https://doi.org/10.1063/5.0226001

Abstract

View articletitled, Charge transport in organic semiconductors from the mapping approach to surface hopping

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ADCHα-I population analysis and constrained dipole moment density functional theory in force fields for molecular simulations

Javier Carmona-Espíndola; Valeria García-Melgarejo; Edgar Núñez-Rojas; Samantha Mendoza; Abraham García; José L. Gázquez; José Alejandre

J. Chem. Phys. 161, 144103 (2024) https://doi.org/10.1063/5.0224028

Abstract

View articletitled, ADCHα-I population analysis and constrained dipole moment density functional theory in force fields for molecular simulations

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Variational quantum imaginary time evolution for matrix product state Ansatz with tests on transcorrelated Hamiltonians

Hao-En Li; Xiang Li; Jia-Cheng Huang; Guang-Ze Zhang; Zhu-Ping Shen; Chen Zhao; Jun Li; Han-Shi Hu

J. Chem. Phys. 161, 144104 (2024) https://doi.org/10.1063/5.0228731

Abstract

View articletitled, Variational quantum imaginary time evolution for matrix product state Ansatz with tests on transcorrelated Hamiltonians

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Equilibrium densities of intrinsic defects in transition metal diselenides of molybdenum and tungsten

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

Luke N. Holtzman; Preston Allen Vargas; Richard G. Hennig; Katayun Barmak

J. Chem. Phys. 161, 144105 (2024) https://doi.org/10.1063/5.0204392

Abstract

View articletitled, Equilibrium densities of intrinsic defects in transition metal diselenides of molybdenum and tungsten

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CHORUS

Path-filtering in path-integral simulations of open quantum systems using GFlowNets

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

Jeremy Lackman-Mincoff; Moksh Jain; Nikolay Malkin; Yoshua Bengio; Lena Simine

J. Chem. Phys. 161, 144106 (2024) https://doi.org/10.1063/5.0226408

Abstract

View articletitled, Path-filtering in path-integral simulations of open quantum systems using GFlowNets

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Current-driven mechanical motion of double stranded DNA results in structural instabilities and chiral-induced-spin-selectivity of electron transport

In Special Collection: JCP and CPR Editors’ Choice 2024

Nicholas S. Davis; Julian A. Lawn; Riley J. Preston; Daniel S. Kosov

J. Chem. Phys. 161, 144107 (2024) https://doi.org/10.1063/5.0230466

Abstract

View articletitled, Current-driven mechanical motion of double stranded DNA results in structural instabilities and chiral-induced-spin-selectivity of electron transport

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Computational screening of single-atom transition metals on boron-rich boron nitride nanosheets for efficient hydrogen evolution catalysis in all pH range

Yuhua Wei; Feng Gao; Jiantao Yuan; Hao Xie; Duo Xiao; Hui Zhang; Yin Wang; Wei Ren

J. Chem. Phys. 161, 144108 (2024) https://doi.org/10.1063/5.0226662

Abstract

View articletitled, Computational screening of single-atom transition metals on boron-rich boron nitride nanosheets for efficient hydrogen evolution catalysis in all pH range

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Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of $Ce (H_{2} O)_{n}^{3 +}$ using statistical methods and quantum chemistry calculations

Gema Raposo-Hernández; Rafael R. Pappalardo; Florent Réal; Valérie Vallet; Enrique Sánchez Marcos

J. Chem. Phys. 161, 144109 (2024) https://doi.org/10.1063/5.0228155

Abstract

View articletitled, Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">Ce</mtext><mo xmlns="">(</mo><msub xmlns=""><mrow><mtext>H</mtext></mrow><mrow><mn>2</mn></mrow></msub><mtext xmlns="">O</mtext><mo xmlns="">)</mo><msubsup xmlns=""><mrow></mrow><mrow><mi>n</mi></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msubsup></math> using statistical methods and quantum chemistry calculations

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Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment

In Special Collection: JCP and CPR Editors’ Choice 2024

Lukas Schreder; Sandra Luber

J. Chem. Phys. 161, 144110 (2024) https://doi.org/10.1063/5.0222409

Abstract

View articletitled, Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment

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Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces

Giovanni Garberoglio; Allan H. Harvey; Jakub Lang; Michał Przybytek; Michał Lesiuk; Bogumił Jeziorski

J. Chem. Phys. 161, 144111 (2024) https://doi.org/10.1063/5.0232505

Abstract

View articletitled, Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces

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Spin relaxation dynamics with a continuous spin environment: The dissipaton equation of motion approach

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

Wenxiang Ying; Yu Su; Zi-Hao Chen; Yao Wang; Pengfei Huo

J. Chem. Phys. 161, 144112 (2024) https://doi.org/10.1063/5.0225734

Abstract

View articletitled, Spin relaxation dynamics with a continuous spin environment: The dissipaton equation of motion approach

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CHORUS

An ab initio approach to the Hugoniot

Jacob S. Wilkins; Matt I. J. Probert

J. Chem. Phys. 161, 144113 (2024) https://doi.org/10.1063/5.0229565

Abstract

View articletitled, An ab initio approach to the Hugoniot

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Channel-facilitated transport under resetting dynamics

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Suvam Pal; Denis Boyer; Leonardo Dagdug; Arnab Pal

J. Chem. Phys. 161, 144114 (2024) https://doi.org/10.1063/5.0231306

Abstract

View articletitled, Channel-facilitated transport under resetting dynamics

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A simplified method for theoretical sum frequency generation spectroscopy calculation and interpretation: The “pop model”

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

Wanlin Chen; Dorian Louaas; Flavio Siro Brigiano; Simone Pezzotti; Marie-Pierre Gaigeot

J. Chem. Phys. 161, 144115 (2024) https://doi.org/10.1063/5.0231540

Abstract

View articletitled, A simplified method for theoretical sum frequency generation spectroscopy calculation and interpretation: The “pop model”

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Effective diffusion along the backbone of combs with finite-span 1D and 2D fingers

Giovanni Bettarini; Francesco Piazza

J. Chem. Phys. 161, 144116 (2024) https://doi.org/10.1063/5.0214206

Abstract

View articletitled, Effective diffusion along the backbone of combs with finite-span 1D and 2D fingers

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Two-photon absorption in silicon using the real density matrix approach

David Ziemkiewicz; David Knez; Evan P. Garcia; Sylwia Zielińska-Raczyńska; Gerard Czajkowski; Alessandro Salandrino; Sergey S. Kharintsev; Aleksei I. Noskov; Eric O. Potma; Dmitry A. Fishman

J. Chem. Phys. 161, 144117 (2024) https://doi.org/10.1063/5.0219329

Abstract

View articletitled, Two-photon absorption in silicon using the real density matrix approach

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Long ranged stress correlations in the hard sphere liquid

Niklas Grimm; Martin von Bischopinck; Andreas Zumbusch; Matthias Fuchs

J. Chem. Phys. 161, 144118 (2024) https://doi.org/10.1063/5.0225890

Abstract

View articletitled, Long ranged stress correlations in the hard sphere liquid

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Toward a resource-optimized dynamic quantum algorithm via non-iterative auxiliary subspace corrections

Chayan Patra; Debaarjun Mukherjee; Sonaldeep Halder; Dibyendu Mondal; Rahul Maitra

J. Chem. Phys. 161, 144119 (2024) https://doi.org/10.1063/5.0229137

Abstract

View articletitled, Toward a resource-optimized dynamic quantum algorithm via non-iterative auxiliary subspace corrections

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Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules

Marcos Casanova-Páez; Frank Neese

J. Chem. Phys. 161, 144120 (2024) https://doi.org/10.1063/5.0234225

Abstract

View articletitled, Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules

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Atoms, Molecules, and Clusters

Experimental realization of multiple frequency photoassociation in an optical dipole trap

Li Li; Jian Wang; Yi-Jia Liu; Xiao-Long Zhou; Dong-Yu Huang; Ze-Min Shen; Si-Jian He; Zhao-Di Liu; Chuan-Feng Li; Guang-Can Guo

J. Chem. Phys. 161, 144301 (2024) https://doi.org/10.1063/5.0226482

Abstract

View articletitled, Experimental realization of multiple frequency photoassociation in an optical dipole trap

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From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron

Vít Turčin; Tatiana Nemirovich; Pavel Jungwirth

J. Chem. Phys. 161, 144302 (2024) https://doi.org/10.1063/5.0224249

Abstract

View articletitled, From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron

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Jahn–Teller and pseudo-Jahn–Teller effects on the vibronic structure of the photoionized spectrum of cyanopropyne

Karunamoy Rajak; Ashwani K. Tiwari

J. Chem. Phys. 161, 144303 (2024) https://doi.org/10.1063/5.0224103

Abstract

View articletitled, Jahn–Teller and pseudo-Jahn–Teller effects on the vibronic structure of the photoionized spectrum of cyanopropyne

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n-changing population of Rydberg states by low-energy electron–Rydberg collisions

Yufan Li; Feng Fang; Wenchang Zhou; Dingming Liu; Zhangru He; Dongmei Zhao; Bennaceur Najjari; Jie Yang

J. Chem. Phys. 161, 144304 (2024) https://doi.org/10.1063/5.0231333

Abstract

View articletitled, n-changing population of Rydberg states by low-energy electron–Rydberg collisions

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Statistical adiabatic channel model for termolecular reactions

J. Pérez-Ríos

J. Chem. Phys. 161, 144305 (2024) https://doi.org/10.1063/5.0230336

Abstract

View articletitled, Statistical adiabatic channel model for termolecular reactions

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Vibronic coupling in the energetically six lowest electronic states of oxirane radical cation

Vadala Jhansi Rani; Arun Kumar Kanakati; S. Mahapatra

J. Chem. Phys. 161, 144306 (2024) https://doi.org/10.1063/5.0222242

Abstract

View articletitled, Vibronic coupling in the energetically six lowest electronic states of oxirane radical cation

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The origin of broadband blue emission in zero-dimensional organic lead iodine perovskites: A first-principles study

Jieyao Tan; Xingxing Jiang; Dongyu Liu; Ahmad Ostovari Moghaddam; Vasily S. Stolyarov; Shifang Xiao; Andrey S. Vasenko

J. Chem. Phys. 161, 144307 (2024) https://doi.org/10.1063/5.0231090

Abstract

View articletitled, The origin of broadband blue emission in zero-dimensional organic lead iodine perovskites: A first-principles study

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Identification and classification of clusters of dipolar colloids in an external field

Katherine Skipper; Fergus J. Moore; C. Patrick Royall

J. Chem. Phys. 161, 144308 (2024) https://doi.org/10.1063/5.0225759

Abstract

View articletitled, Identification and classification of clusters of dipolar colloids in an external field

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Anion photoelectron spectroscopy and chemical bonding of ThS₂⁻ and ThSO⁻

Mary Marshall; Zhaoguo Zhu; Truong-Son Nguyen; Burak A. Tufekci; Kathryn Foreman; Kirk A. Peterson; Kit H. Bowen

J. Chem. Phys. 161, 144309 (2024) https://doi.org/10.1063/5.0229157

Abstract

View articletitled, Anion photoelectron spectroscopy and chemical bonding of ThS2− and ThSO−

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CHORUS

Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline

Jiafen Lin; Lin Ma; Yilun Zhao; Saran Long; Tianjiao Li; Animesh Ghosh; Andrew C. Grimsdale; Xiaojun Peng; Licheng Sun; Gagik G. Gurzadyan

J. Chem. Phys. 161, 144310 (2024) https://doi.org/10.1063/5.0227468

Abstract

View articletitled, Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline

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Exploring atmospheric nucleation processes: Hydration and fluoroalcoholic complexation of pyruvic acid

Andrea Vázquez; Pablo Pinacho; Maider Parra-Santamaría; Francisco J. Basterretxea; Wutharath Chin; Emilio J. Cocinero

J. Chem. Phys. 161, 144311 (2024) https://doi.org/10.1063/5.0230352

Abstract

View articletitled, Exploring atmospheric nucleation processes: Hydration and fluoroalcoholic complexation of pyruvic acid

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Low temperature dynamics of H + ${HeH}^{+} \to H_{2}^{+}$ + He reaction: On the importance of long-range interaction

Jayakrushna Sahoo; Duncan Bossion; Tomás González-Lezana; Dahbia Talbi; Yohann Scribano

J. Chem. Phys. 161, 144312 (2024) https://doi.org/10.1063/5.0233558

Abstract

View articletitled, Low temperature dynamics of H + <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mrow><mtext>HeH</mtext></mrow><mrow><mo>+</mo></mrow></msup><mo xmlns="">→</mo><msubsup xmlns=""><mrow><mtext> H</mtext></mrow><mrow><mn>2</mn></mrow><mrow><mo>+</mo></mrow></msubsup></math> + He reaction: On the importance of long-range interaction

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Liquids, Glasses, and Crystals

A theoretical study of thermal properties and structural evolution in binary carbonates phase change material: Machine learning-enhanced sampling strategy

Heqing Tian; Wenguang Zhang; Chaxiu Guo

J. Chem. Phys. 161, 144501 (2024) https://doi.org/10.1063/5.0219401

Abstract

View articletitled, A theoretical study of thermal properties and structural evolution in binary carbonates phase change material: Machine learning-enhanced sampling strategy

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Self-diffusion of liquid deuterium hydride and liquid tritium

T. R. Prisk; S. Hanna; R. T. Azuah

J. Chem. Phys. 161, 144502 (2024) https://doi.org/10.1063/5.0230567

Abstract

View articletitled, Self-diffusion of liquid deuterium hydride and liquid tritium

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CHORUS

Excess volume measurements of binary alloy liquids using electrostatic levitation: Magneto-volume effect on positive excess volume

Lei Wang; Yong Chan Cho; Yun-Hee Lee; Geun Woo Lee

J. Chem. Phys. 161, 144503 (2024) https://doi.org/10.1063/5.0229760

Abstract

View articletitled, Excess volume measurements of binary alloy liquids using electrostatic levitation: Magneto-volume effect on positive excess volume

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Materials, Surfaces, and Interfaces

Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from ab initio and force field simulations

Laura Scalfi; Louis Lehmann; Alexandre P. dos Santos; Maximilian R. Becker; Roland R. Netz

J. Chem. Phys. 161, 144701 (2024) https://doi.org/10.1063/5.0226966

Abstract

View articletitled, Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from ab initio and force field simulations

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Surface plasmons on silver gratings transform pyrolytic carbon into luminescent graphitized carbon dots

In Special Collection: Plasmon-mediated Nonlinear Optics and Dynamics

Jaspreet Walia; Sabaa Rashid; Maryam Sadat Amiri Naeini; Graham Killaire; Fabio Variola; Arnaud Weck; Pierre Berini

J. Chem. Phys. 161, 144702 (2024) https://doi.org/10.1063/5.0222268

Abstract

View articletitled, Surface plasmons on silver gratings transform pyrolytic carbon into luminescent graphitized carbon dots

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A molecular dynamics simulation study of EthylChlorophyllide A molecules confined in a SiO₂ nanoslit

In Special Collection: Molecular Dynamics, Methods and Applications 60 Years after Rahman

Danilo Roccatano; Khadga Jung Karki

J. Chem. Phys. 161, 144703 (2024) https://doi.org/10.1063/5.0233264

Abstract

View articletitled, A molecular dynamics simulation study of EthylChlorophyllide A molecules confined in a SiO2 nanoslit

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The influence of salt concentration on the dissolution of microbubbles in bulk aqueous electrolyte solutions

Egor V. Yakovlev; Nikita P. Kryuchkov; Evgeny A. Gorbunov; Arsen K. Zotov; Pavel V. Ovcharov; Stanislav O. Yurchenko

J. Chem. Phys. 161, 144704 (2024) https://doi.org/10.1063/5.0231481

Abstract

View articletitled, The influence of salt concentration on the dissolution of microbubbles in bulk aqueous electrolyte solutions

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Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N₂⁺ implanted diamond

Miriam Fischer; Sayantan Maity; Mohan Kumar Kuntumalla; Alon Hoffman

J. Chem. Phys. 161, 144705 (2024) https://doi.org/10.1063/5.0235233

Abstract

View articletitled, Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond

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Machine learning force field for thermal oxidation of silicon

Lukas Cvitkovich; Franz Fehringer; Christoph Wilhelmer; Diego Milardovich; Dominic Waldhör; Tibor Grasser

J. Chem. Phys. 161, 144706 (2024) https://doi.org/10.1063/5.0220091

Abstract

View articletitled, Machine learning force field for thermal oxidation of silicon

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Promoting effect of CO₂ on NiCr oxidation: Atomistic origins based on first principles

Jianmin Chen; Zifeng Gao; Wenzhuo Gong; Canying Cai; Guangwen Zhou

J. Chem. Phys. 161, 144707 (2024) https://doi.org/10.1063/5.0231672

Abstract

View articletitled, Promoting effect of CO2 on NiCr oxidation: Atomistic origins based on first principles

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Modeling phase separation in solids beyond the classical nucleation theory: Application to FeCr

L. Luneville; O. Tissot; C. Pareige; D. Simeone

J. Chem. Phys. 161, 144708 (2024) https://doi.org/10.1063/5.0226979

Abstract

View articletitled, Modeling phase separation in solids beyond the classical nucleation theory: Application to FeCr

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Application of hydrophobic catalyst in formaldehyde–ethylene condensation reaction

Jianxiang Li; Qiang Zhang; Chunyi Li; Hao Kang; Yuelin Wang

J. Chem. Phys. 161, 144709 (2024) https://doi.org/10.1063/5.0223625

Abstract

View articletitled, Application of hydrophobic catalyst in formaldehyde–ethylene condensation reaction

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Polymers and Soft Matter

Water vapor responsiveness of chitosan: An experimental and simulation analysis

Aathira Murali; P. B. Sunil Kumar; Dillip K. Satapathy

J. Chem. Phys. 161, 144901 (2024) https://doi.org/10.1063/5.0226807

Abstract

View articletitled, Water vapor responsiveness of chitosan: An experimental and simulation analysis

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Aging affects the mechanical interaction between microplastics and lipid bilayers

Jean-Baptiste Fleury; Vladimir A. Baulin

J. Chem. Phys. 161, 144902 (2024) https://doi.org/10.1063/5.0232678

Abstract

View articletitled, Aging affects the mechanical interaction between microplastics and lipid bilayers

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Two-stage assembly of patchy ellipses: From bent-core particles to liquid crystal analogs

Anuj Kumar Singh; Arunkumar Bupathy; Jenis Thongam; Emanuela Bianchi; Gerhard Kahl; Varsha Banerjee

J. Chem. Phys. 161, 144903 (2024) https://doi.org/10.1063/5.0231865

Abstract

View articletitled, Two-stage assembly of patchy ellipses: From bent-core particles to liquid crystal analogs

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Topological comparison of flexible and semiflexible chains in polymer melts with θ-chains

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

Maurice P. Schmitt; Sarah Wettermann; Kostas Ch. Daoulas; Hendrik Meyer; Peter Virnau

J. Chem. Phys. 161, 144904 (2024) https://doi.org/10.1063/5.0228826

Abstract

View articletitled, Topological comparison of flexible and semiflexible chains in polymer melts with θ-chains

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Interpreting the power spectral density of a fluctuating colloidal current

In Special Collection: 2024 JCP Emerging Investigators Special Collection

Stuart F. Knowles; Eleanor K. R. Mackay; Alice L. Thorneywork

J. Chem. Phys. 161, 144905 (2024) https://doi.org/10.1063/5.0231690

Abstract

View articletitled, Interpreting the power spectral density of a fluctuating colloidal current

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Biological Molecules and Networks

System size effects on the free energy landscapes from molecular dynamics of phase-separating bilayers

Ashlin J. Poruthoor; Jack J. Stallone; Megan Miaro; Akshara Sharma; Alan Grossfield

J. Chem. Phys. 161, 145101 (2024) https://doi.org/10.1063/5.0225753

Abstract

View articletitled, System size effects on the free energy landscapes from molecular dynamics of phase-separating bilayers

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LETTERS TO THE EDITOR

Errata

Erratum: “Interaction potentials of the RG-I anions, neutrals, and cations (RG = He, Ne, Ar)” [J. Chem. Phys. 122, 194311 (2005)]

A. A. Buchachenko; T. V. Tscherbul; J. Kłos; M. M. Szczęśniak; G. Chałasiński; R. Webb; L. Viehland

J. Chem. Phys. 161, 149901 (2024) https://doi.org/10.1063/5.0237596

Extract

View articletitled, Erratum: “Interaction potentials of the RG-I anions, neutrals, and cations (RG = He, Ne, Ar)” [J. Chem. Phys. 122, 194311 (2005)]

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COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Materials, Surfaces, and Interfaces

Polymers and Soft Matter

Biological Molecules and Networks

LETTERS TO THE EDITOR

Errata

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