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Degeneration of kernel regression with Matern kernels into low-order polynomial regression in high dimension

Sergei Manzhos; Manabu Ihara

J. Chem. Phys. 160, 021101 (2024) https://doi.org/10.1063/5.0187867

Abstract

View articletitled, Degeneration of kernel regression with Matern kernels into low-order polynomial regression in high dimension

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CHORUS

Effect of film morphology on circular dichroism of low-dimensional chiral hybrid perovskites

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

Urmila Makhija; Parikshit Kumar Rajput; Pavithra Parthiban; Angshuman Nag

J. Chem. Phys. 160, 021102 (2024) https://doi.org/10.1063/5.0185850

Abstract

View articletitled, Effect of film morphology on circular dichroism of low-dimensional chiral hybrid perovskites

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ARTICLES

Theoretical Methods and Algorithms

Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks

Ata Madanchi; Michael Kilgour; Frederik Zysk; Thomas D. Kühne; Lena Simine

J. Chem. Phys. 160, 024101 (2024) https://doi.org/10.1063/5.0174615

Abstract

View articletitled, Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks

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Assessing r²SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus, and thermophysical properties of 3d, 4d, and 5d transition metals

In Special Collection: John Perdew Festschrift

Haoliang Liu; Xue Bai; Jinliang Ning; Yuxuan Hou; Zifeng Song; Akilan Ramasamy; Ruiqi Zhang; Yefei Li; Jianwei Sun; Bing Xiao

J. Chem. Phys. 160, 024102 (2024) https://doi.org/10.1063/5.0176415

Abstract

View articletitled, Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus, and thermophysical properties of 3d, 4d, and 5d transition metals

Supplementary Material

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Exchange energies with forces in density-functional theory

In Special Collection: John Perdew Festschrift

Nicolas Tancogne-Dejean; Markus Penz; Andre Laestadius; Mihály A. Csirik; Michael Ruggenthaler; Angel Rubio

J. Chem. Phys. 160, 024103 (2024) https://doi.org/10.1063/5.0177346

Abstract

View articletitled, Exchange energies with forces in density-functional theory

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Highly efficient creation and detection of deeply bound molecules via invariant-based inverse engineering with feasible modified drivings

Jiahui Zhang

J. Chem. Phys. 160, 024104 (2024) https://doi.org/10.1063/5.0183063

Abstract

View articletitled, Highly efficient creation and detection of deeply bound molecules via invariant-based inverse engineering with feasible modified drivings

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Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem

Mads Greisen Højlund; Alberto Zoccante; Ove Christiansen

J. Chem. Phys. 160, 024105 (2024) https://doi.org/10.1063/5.0186000

Abstract

View articletitled, Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem

Supplementary Material

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Time propagation of electronic wavefunctions using nonorthogonal determinant expansions

Xinju Dong; Lee M. Thompson

J. Chem. Phys. 160, 024106 (2024) https://doi.org/10.1063/5.0179601

Abstract

View articletitled, Time propagation of electronic wavefunctions using nonorthogonal determinant expansions

Supplementary Material

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Dense random packing of disks with a power-law size distribution in thermodynamic limit

Alexander Yu. Cherny; Eugen M. Anitas; Artem A. Vladimirov; Vladimir A. Osipov

J. Chem. Phys. 160, 024107 (2024) https://doi.org/10.1063/5.0177530

Abstract

View articletitled, Dense random packing of disks with a power-law size distribution in thermodynamic limit

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Data-driven dynamical coarse-graining for condensed matter systems

Mauricio J. del Razo; Daan Crommelin; Peter G. Bolhuis

J. Chem. Phys. 160, 024108 (2024) https://doi.org/10.1063/5.0177553

Abstract

View articletitled, Data-driven dynamical coarse-graining for condensed matter systems

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Distilling coarse-grained representations of molecular electronic structure with continuously gated message passing

J. Charlie Maier; Chun-I Wang; Nicholas E. Jackson

J. Chem. Phys. 160, 024109 (2024) https://doi.org/10.1063/5.0179253

Abstract

View articletitled, Distilling coarse-grained representations of molecular electronic structure with continuously gated message passing

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Controlling the nonadiabatic dynamics of the charge-transfer process with chirped pulses: Insights from a double-pump time-resolved fluorescence spectroscopy scheme

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

Jia Hao Soh; Thomas L. C. Jansen; Elisa Palacino-González

J. Chem. Phys. 160, 024110 (2024) https://doi.org/10.1063/5.0177073

Abstract

View articletitled, Controlling the nonadiabatic dynamics of the charge-transfer process with chirped pulses: Insights from a double-pump time-resolved fluorescence spectroscopy scheme

Supplementary Material

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Bottom-to-top modeling of epoxy resins: From atomic models to mesoscale fracture mechanisms

Julian Konrad; Dirk Zahn

J. Chem. Phys. 160, 024111 (2024) https://doi.org/10.1063/5.0180355

Abstract

View articletitled, Bottom-to-top modeling of epoxy resins: From atomic models to mesoscale fracture mechanisms

Supplementary Material

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Developing correlation-consistent numeric atom-centered orbital basis sets for krypton: Applications in RPA-based correlated calculations

In Special Collection: John Perdew Festschrift

Sixian Yang; Igor Ying Zhang; Xinguo Ren

J. Chem. Phys. 160, 024112 (2024) https://doi.org/10.1063/5.0174952

Abstract

View articletitled, Developing correlation-consistent numeric atom-centered orbital basis sets for krypton: Applications in RPA-based correlated calculations

Supplementary Material

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On De Gennes narrowing of fluids confined at the molecular scale in nanoporous materials

Wanda Kellouai; Jean-Louis Barrat; Patrick Judeinstein; Marie Plazanet; Benoit Coasne

J. Chem. Phys. 160, 024113 (2024) https://doi.org/10.1063/5.0186956

Abstract

View articletitled, On De Gennes narrowing of fluids confined at the molecular scale in nanoporous materials

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Efficient single-run implementation of generalized Einstein relation to compute transport coefficients: A binary-based time sampling

Sabry G. Moustafa; Andrew J. Schultz; Jack F. Douglas

J. Chem. Phys. 160, 024114 (2024) https://doi.org/10.1063/5.0188081

Abstract

View articletitled, Efficient single-run implementation of generalized Einstein relation to compute transport coefficients: A binary-based time sampling

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Efficient characterization of double-cross-linked networks in hydrogels using data-inspired coarse-grained molecular dynamics model

Ting Zong; Xia Liu; Xingyu Zhang; Qingsheng Yang

J. Chem. Phys. 160, 024115 (2024) https://doi.org/10.1063/5.0180847

Abstract

View articletitled, Efficient characterization of double-cross-linked networks in hydrogels using data-inspired coarse-grained molecular dynamics model

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Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

Brian A. Shoemaker; Amir Haji-Akbari

J. Chem. Phys. 160, 024116 (2024) https://doi.org/10.1063/5.0180029

Abstract

View articletitled, Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

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Necessary and sufficient symmetries in Event-Chain Monte Carlo with generalized flows and application to hard dimers

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Tristan Guyon; Arnaud Guillin; Manon Michel

J. Chem. Phys. 160, 024117 (2024) https://doi.org/10.1063/5.0168077

Abstract

View articletitled, Necessary and sufficient symmetries in Event-Chain Monte Carlo with generalized flows and application to hard dimers

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Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework

Francisco A. Delesma; Moritz Leucke; Dorothea Golze; Patrick Rinke

J. Chem. Phys. 160, 024118 (2024) https://doi.org/10.1063/5.0184406

Abstract

View articletitled, Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework

Supplementary Material

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Linear and angular momentum conservation in surface hopping methods

Yanze Wu; Jonathan Rawlinson; Robert G. Littlejohn; Joseph E. Subotnik

J. Chem. Phys. 160, 024119 (2024) https://doi.org/10.1063/5.0179599

Abstract

View articletitled, Linear and angular momentum conservation in surface hopping methods

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Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene

Frederick Stein; Jürg Hutter

J. Chem. Phys. 160, 024120 (2024) https://doi.org/10.1063/5.0180704

Abstract

View articletitled, Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene

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A recursive cell multipole method for atomistic electrodynamics models

Mark J. Bronson, Jr.; Lasse Jensen

J. Chem. Phys. 160, 024121 (2024) https://doi.org/10.1063/5.0181130

Abstract

View articletitled, A recursive cell multipole method for atomistic electrodynamics models

Supplementary Material

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Advanced Experimental Techniques

Multi-phase retrieval of methane hydrate in natural sediments by cryogenic x-ray computed tomography

In Special Collection: Porous Solids for Energy Applications

Satoshi Takeya; Akihiro Hachikubo; Hirotoshi Sakagami; Hirotsugu Minami; Satoshi Yamashita; Keiichi Hirano; Kazuyuki Hyodo; Akio Yoneyama

J. Chem. Phys. 160, 024201 (2024) https://doi.org/10.1063/5.0189025

Abstract

View articletitled, Multi-phase retrieval of methane hydrate in natural sediments by cryogenic x-ray computed tomography

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Atoms, Molecules, and Clusters

Electronic spectra of jet-cooled 1,4-bis(phenylethynyl)benzene: Strength in π-electron conjugation and two large-amplitude torsional motions

Ryoko Suzuki; Kohei Chiba; Sei’ichi Tanaka; Katsuhiko Okuyama

J. Chem. Phys. 160, 024301 (2024) https://doi.org/10.1063/5.0176162

Abstract

View articletitled, Electronic spectra of jet-cooled 1,4-bis(phenylethynyl)benzene: Strength in π-electron conjugation and two large-amplitude torsional motions

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Role of a cyclopentadienyl ligand in a heteroleptic alkoxide precursor in atomic layer deposition

Hwi Yoon; Yujin Lee; Ga Yeon Lee; Seunggi Seo; Bo Keun Park; Taek-Mo Chung; Il-Kwon Oh; Hyungjun Kim

J. Chem. Phys. 160, 024302 (2024) https://doi.org/10.1063/5.0182690

Abstract

View articletitled, Role of a cyclopentadienyl ligand in a heteroleptic alkoxide precursor in atomic layer deposition

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Conformational preference of 2-(4-methoxyphenyl)ethanol studied by supersonic jet spectroscopy: Intramolecular OH/π interaction

Hironari Nagasawa; Sakuya Ogawa; Wataru Kashihara; Tasuku Isozaki; Keisuke Hirata; Shun-ichi Ishiuchi; Masaaki Fujii; Tadashi Suzuki

J. Chem. Phys. 160, 024303 (2024) https://doi.org/10.1063/5.0184664

Abstract

View articletitled, Conformational preference of 2-(4-methoxyphenyl)ethanol studied by supersonic jet spectroscopy: Intramolecular OH/π interaction

Supplementary Material

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Dissociation following the Auger decay of xenon difluoride molecules

Yasumasa Hikosaka

J. Chem. Phys. 160, 024304 (2024) https://doi.org/10.1063/5.0186619

Abstract

View articletitled, Dissociation following the Auger decay of xenon difluoride molecules

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Nuclear induction line shape: Non-Markovian diffusion with boundaries

Mohamad Niknam; Louis-S. Bouchard

J. Chem. Phys. 160, 024305 (2024) https://doi.org/10.1063/5.0179178

Abstract

View articletitled, Nuclear induction line shape: Non-Markovian diffusion with boundaries

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Spectroscopic detection of the gallium methylene (GaCH₂ and GaCD₂) free radical in the gas phase by laser-induced fluorescence and emission spectroscopy

Tony C. Smith; Riccardo Tarroni; Dennis J. Clouthier

J. Chem. Phys. 160, 024306 (2024) https://doi.org/10.1063/5.0182504

Abstract

View articletitled, Spectroscopic detection of the gallium methylene (GaCH2 and GaCD2) free radical in the gas phase by laser-induced fluorescence and emission spectroscopy

Supplementary Material

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On the intramolecular vibrational energy redistribution dynamics of aromatic complexes: A comparative study on C₆H₆–C₆H₅Cl, C₆H₆–C₆H₃Cl₃, C₆H₆–C₆Cl₆ and C₆H₆–C₆H₅F, C₆H₆–C₆H₃F₃, C₆H₆–C₆F₆

Basudha Deb; Himashree Mahanta; Netra Prava Baruah; Maitjingshai Khardewsaw; Amit Kumar Paul

J. Chem. Phys. 160, 024307 (2024) https://doi.org/10.1063/5.0174748

Abstract

View articletitled, On the intramolecular vibrational energy redistribution dynamics of aromatic complexes: A comparative study on C6H6–C6H5Cl, C6H6–C6H3Cl3, C6H6–C6Cl6 and C6H6–C6H5F, C6H6–C6H3F3, C6H6–C6F6

Supplementary Material

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Infrared spectroscopy of the α-hydroxyethyl radical isolated in cryogenic solid media

Pavel V. Zasimov; Anastasia D. Volosatova; Sándor Góbi; Barbara Keresztes; Daniil A. Tyurin; Vladimir I. Feldman; György Tarczay

J. Chem. Phys. 160, 024308 (2024) https://doi.org/10.1063/5.0177189

Abstract

View articletitled, Infrared spectroscopy of the α-hydroxyethyl radical isolated in cryogenic solid media

Supplementary Material

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Comprehensive quantum calculation of the first dielectric virial coefficient of water

Giovanni Garberoglio; Chiara Lissoni; Luca Spagnoli; Allan H. Harvey

J. Chem. Phys. 160, 024309 (2024) https://doi.org/10.1063/5.0187774

Abstract

View articletitled, Comprehensive quantum calculation of the first dielectric virial coefficient of water

Supplementary Material

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Energetic processing of thioacetamide in cryogenic matrices

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Sándor Góbi; Barbara Keresztes; Anita Schneiker; Gopi Ragupathy; György Tarczay

J. Chem. Phys. 160, 024310 (2024) https://doi.org/10.1063/5.0177587

Abstract

View articletitled, Energetic processing of thioacetamide in cryogenic matrices

Supplementary Material

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Liquids, Glasses, and Crystals

On the origin of time-aging-time superposition

Ranko Richert

J. Chem. Phys. 160, 024501 (2024) https://doi.org/10.1063/5.0186673

Abstract

View articletitled, On the origin of time-aging-time superposition

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Nuclear quantum effects in the acetylene:ammonia plastic co-crystal

In Special Collection: John Perdew Festschrift

Atul C. Thakur; Richard C. Remsing

J. Chem. Phys. 160, 024502 (2024) https://doi.org/10.1063/5.0179161

Abstract

View articletitled, Nuclear quantum effects in the acetylene:ammonia plastic co-crystal

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Materials, Surfaces, and Interfaces

In-based coordination polymer-derived carbon nanoribbons with abundant CoP nanoparticles in carbon nanotubes for water oxidation

In Special Collection: Carbon-based Materials for Energy Conversion and Storage

Xiaofang Wang; Yuanyuan Guo; Yanqiong Shen; Jinjie Qian

J. Chem. Phys. 160, 024701 (2024) https://doi.org/10.1063/5.0185031

Abstract

View articletitled, In-based coordination polymer-derived carbon nanoribbons with abundant CoP nanoparticles in carbon nanotubes for water oxidation

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The curious case of CO₂ dissociation on Cu(110)

Saurabh Kumar Singh; Pranav R. Shirhatti

J. Chem. Phys. 160, 024702 (2024) https://doi.org/10.1063/5.0176642

Abstract

View articletitled, The curious case of CO2 dissociation on Cu(110)

Supplementary Material

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Electromagnetic enhancement spectra of one-dimensional plasmonic hotspots along silver nanowire dimer derived via surface-enhanced fluorescence

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

Tamitake Itoh; Yuko S. Yamamoto

J. Chem. Phys. 160, 024703 (2024) https://doi.org/10.1063/5.0179985

Abstract

View articletitled, Electromagnetic enhancement spectra of one-dimensional plasmonic hotspots along silver nanowire dimer derived via surface-enhanced fluorescence

Supplementary Material

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Diagrammatic theory of magnetic and quadrupolar contributions to sum-frequency generation in composite systems

In Special Collection: Recent Developments in Nonlinear Optics at Interfaces

Thomas Noblet; Bertrand Busson

J. Chem. Phys. 160, 024704 (2024) https://doi.org/10.1063/5.0187520

Abstract

View articletitled, Diagrammatic theory of magnetic and quadrupolar contributions to sum-frequency generation in composite systems

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Vibronic coupling of Rhodamine 6G molecules studied by doubly resonant sum frequency generation spectroscopy with narrowband infrared and broadband visible

In Special Collection: Recent Developments in Nonlinear Optics at Interfaces

Wei-Wang Zeng (曾维旺); Ting Luo (罗婷); Peng Xu (徐鹏); Chuanyao Zhou (周传耀); Xueming Yang (杨学明); Zefeng Ren (任泽峰)

J. Chem. Phys. 160, 024705 (2024) https://doi.org/10.1063/5.0179871

Abstract

View articletitled, Vibronic coupling of Rhodamine 6G molecules studied by doubly resonant sum frequency generation spectroscopy with narrowband infrared and broadband visible

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Reshaping and induction of optical activity in gold@silver nanocuboids by chiral glutathione molecules

In Special Collection: Chirality of Plasmonic Structures and Materials

Yael Levitan Engel; Daniel Feferman; Monika Ghalawat; Eva Yazmin Santiago; Oscar Avalos-Ovando; Alexander O. Govorov; Gil Markovich

J. Chem. Phys. 160, 024706 (2024) https://doi.org/10.1063/5.0182057

Abstract

View articletitled, Reshaping and induction of optical activity in gold@silver nanocuboids by chiral glutathione molecules

Supplementary Material

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Polymers and Soft Matter

Lyotropic liquid crystal phases of monoolein in protic ionic liquids

Stefan Paporakis; Stuart J. Brown; Connie Darmanin; Susanne Seibt; Patrick Adams; Michael Hassett; Andrew V. Martin; Tamar L. Greaves

J. Chem. Phys. 160, 024901 (2024) https://doi.org/10.1063/5.0180420

Abstract

View articletitled, Lyotropic liquid crystal phases of monoolein in protic ionic liquids

Supplementary Material

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Stability and thinning of liquid jets in the presence of soluble surfactants

In Special Collection: 2023 JCP Emerging Investigators Special Collection

Jiayu Li; Harishankar Manikantan

J. Chem. Phys. 160, 024902 (2024) https://doi.org/10.1063/5.0177956

Abstract

View articletitled, Stability and thinning of liquid jets in the presence of soluble surfactants

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Quantifying the energy landscape in weakly and strongly disordered frictional media

Ming-Gen Li; Meng Hu; Li-Ming Fan; Jing-Dong Bao; Peng-Cheng Li

J. Chem. Phys. 160, 024903 (2024) https://doi.org/10.1063/5.0178092

Abstract

View articletitled, Quantifying the energy landscape in weakly and strongly disordered frictional media

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External field-driven property localization in liquids of responsive macromolecules

Arturo Moncho-Jordá; Sebastien Groh; Joachim Dzubiella

J. Chem. Phys. 160, 024904 (2024) https://doi.org/10.1063/5.0177933

Abstract

View articletitled, External field-driven property localization in liquids of responsive macromolecules

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Mechanisms of ion transport in lithium salt-doped zwitterionic polymer-supported ionic liquid electrolytes

Meron Y. Tadesse; Zidan Zhang; Nico Marioni; Everett S. Zofchak; Tyler J. Duncan; Venkat Ganesan

J. Chem. Phys. 160, 024905 (2024) https://doi.org/10.1063/5.0176149

Abstract

View articletitled, Mechanisms of ion transport in lithium salt-doped zwitterionic polymer-supported ionic liquid electrolytes

Supplementary Material

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Bicontinuous microemulsion in binary blends of complementary diblock copolymers

J. D. Willis; M. W. Matsen

J. Chem. Phys. 160, 024906 (2024) https://doi.org/10.1063/5.0185556

Abstract

View articletitled, Bicontinuous microemulsion in binary blends of complementary diblock copolymers

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Growth kinetics and morphology characterization of binary polymeric fluid under random photo-illumination

Ashish Kumar Singh; Avinash Chauhan; Awaneesh Singh

J. Chem. Phys. 160, 024907 (2024) https://doi.org/10.1063/5.0181688

Abstract

View articletitled, Growth kinetics and morphology characterization of binary polymeric fluid under random photo-illumination

Supplementary Material

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Kinetic pathway and micromechanics of fusion/fission for polyelectrolyte vesicles

Luofu Liu; Chao Duan; Rui Wang

J. Chem. Phys. 160, 024908 (2024) https://doi.org/10.1063/5.0185934

Abstract

View articletitled, Kinetic pathway and micromechanics of fusion/fission for polyelectrolyte vesicles

Supplementary Material

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Increase in the effective viscosity of polyethylene under extreme nanoconfinement

In Special Collection: Polymer Nanoconfinement

Tian Ren; Zachary R. Hinton; Renjing Huang; Thomas H. Epps, III; LaShanda Korley; Raymond J. Gorte; Daeyeon Lee

J. Chem. Phys. 160, 024909 (2024) https://doi.org/10.1063/5.0185144

Abstract

View articletitled, Increase in the effective viscosity of polyethylene under extreme nanoconfinement

Supplementary Material

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COMMUNICATIONS

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Theoretical Methods and Algorithms

Advanced Experimental Techniques

Atoms, Molecules, and Clusters

Liquids, Glasses, and Crystals

Materials, Surfaces, and Interfaces

Polymers and Soft Matter

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