Journal of Chemical Physics

Article	Citations
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	4393
Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries	561
Epitaxial growth of monolayer white phosphorus on Cd(0001)	496
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	415
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	272
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	256
Statistical theory of fluids confined in quenched disordered porous media	179
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	148
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	126
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	125
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach	111
Environment-limited transfer of angular momentum in Bose liquids	110
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	95
40 Years of colloidal nanocrystals in JCP	93
Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection	90
Systematic control of collective variables learned from variational autoencoders	84
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	83
Layering and capillary waves in the structure factor of liquid surfaces	83
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	82
Resonant Auger decay of iodobenzene below the I 4d edge	76
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	76
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	76
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	75
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	74
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	71

Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	68
Orientation and dynamics of water molecules in beryl	68
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	67
High kinetic stability and high density of Ir(ppy)3 doped organic semiconductor glasses	67
Cis- and trans-binding influences in [NUO·(N2)n]+	66
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	66
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	64
Analytical models for coated plasmonic particles: Effects of shape and size-corrected dielectric function	64
Markov-chain sampling for long-range systems without evaluating the energy	60
Classical density functional theory for nanoparticle-laden droplets	59
Kinetics of bulk crystallization in a supercooled metallic melt: Nucleation stage	58
Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation	56
De-wetting of evaporating drops on regular patterns of triangular posts	56
The water cavitation line as predicted by the TIP4P/2005 model	56
Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	54
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	52
Classifying destructive quantum interference in molecular junctions: Toward molecular quantum rulers	52
The weakly bound CO molecule adsorbed on the low-index CeO2 surfaces: A case for a CCSD(T) benchmark study using an embedded-cluster model	52
Polyelectrolyte complexation of two oppositely charged symmetric polymers: A minimal theory	49
Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory	49
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	49
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	47
Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	47
High-level studies of the singlet states of quadricyclane, including analysis of a new experimental vacuum ultraviolet absorption spectrum by configuration interaction and density functional calculati	46
Energy transduction in complex networks with multiple resources: The chemistry paradigm	46
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	45
Fast enantioconversion of chiral mixtures based on effective two-level models	45
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	45
Antisymmetry rules of response properties in certain chemical spaces	44
Relative energies without electronic perturbations via alchemical integral transform	44
Intrinsic dimensionality of molecular properties	44
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	44
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	42
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	42
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	42
Connecting shear thinning and dynamic heterogeneity in supercooled liquids by localized elasticity	41
Breakdown of dipole Born approximation and the role of Rydberg’s predissociation for the electron-induced ion-pair dissociation to oxygen in the presence of background gases	41
Temperature-controlled focusing of Brownian particles in a channel	41
Sedimentation path theory for mass-polydisperse colloidal systems	41
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	40
First-principles insights into Si substitution effects in Sm2(Fe,Si)17Cx magnet	40
A generalized method for refining and selecting random crystal structures using graph theory	39
Machine learning accelerates Raman computations from molecular dynamics for materials science	39
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	39
GenSym: A tool for random symmetric structure generation and its application in crystal structure prediction software	39
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	39
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	38
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	38
Fano plasmonics goes nonlinear	38
High-resolution photofragmentation spectroscopy and global vibronic modeling of N2O+ X 2Π and A 2Σ+ states	38

Numerical study of the effect of the relative mobilities of chemical components on the non-solvent induced phase separation process for membrane elaboration	38
Quantum stereodynamic control of the Ne + H2+ ( v 0 = 0–2, j 0 = 1) proton transfer reaction	37
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	37
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	37
Using stereodynamical portraits to visualize polarized rotational angular momentum distributions in H2–surface collisions	37
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	37
The prediction of dynamical quantities in granular avalanches based on graph neural networks	36
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	36
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	36
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	36
How short-range adhesion slows down crack closure and contact formation	36
Performance of a Brownian information engine through potential profiling: Optimum output requisites, heating-to-refrigeration transition, and their re-entrance	36
Pathway-specific nonlinear vibrational action spectroscopy with mixed frequency-time domain pulse shaping	35
Numerically stable resonating Hartree–Fock	34
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	34
Modeling the impact of drug-nanocarriers in lipid membranes	34
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	34
Coarse-grained torsional potential of polypeptide backbone by fragment molecular orbital method: Dependence on coarse-graining scheme	34
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	33
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	33
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	33
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	33
Sequence-controlled chiral induced spin selectivity effect in ds-DNA	33
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	33
Porous ices with ultralow-density assembled from water polyhedral cages and ice nanotubes	33
Explicit core-hole single-particle methods for L- and M-edge x-ray absorption and electron energy-loss spectra	32
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	32
Exotic Harmonium model: Exploring correlation effects of attractive Coulomb interaction	32
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms	32
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	32
A bond swap algorithm for simulating dynamically crosslinked polymers	31
Conductivity of concentrated salt solutions	31
A new generation of effective core potentials: Selected lanthanides and heavy elements	31
Replicated liquid theory in 1 + ∞ dimensions	31
Global machine learning potentials for molecular crystals	31
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	31
Theoretical quantum design of pump-laser pulses for generating helical photon-dressed states	31
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	31
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	31
Effects of carbon concentration on the local atomic structure of amorphous GST	30
Collision-induced fragmentation of the EMI-BF4 propellant in electrospray thrusters: Ab initio molecular dynamics simulations	30
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	30
Herman–Kluk-like semi-classical initial-value representation for Boltzmann operator	30
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	30
Percolation in binary mixtures of linkers and particles: Chaining vs branching	30
From ab initio to continuum: Linking multiple scales using deep-learned forces	30
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics	30
Theory of capillary-induced self-coacervation in zwitterionic polymer solutions	30
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	30
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	29
Efficient and scalable electrostatics via spherical grids and treecode summation	29
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	29
Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	29
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	29
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	29
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	29
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	29
Guidance on surface cyclization reactions through coordination structures	28
BAD-NEUS: Rapidly converging trajectory stratification	28
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	28
Viscosity of polymer melts using non-affine theory based on vibrational modes	28
Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	28
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations	28
Superelastic heating in Treanor–Gordiets plasmas: A unified analytic closure	28
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	28
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	28
On the estimation of center of mass in periodic systems	28
Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach	28
Computational study of bacterial chromosome organization by H-NS-mediated cross-linking and molecular crowding	28
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	28
Molecular modeling and simulation of aqueous solutions of alkali nitrates	27
Glycerol and propylene glycol nucleation in a laminar flow diffusion chamber	27
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	27
Quantum metrology of pump–probe spectroscopy	27
Dual effect of cholesterol on interfacial water dynamics in lipid membranes: Interplay between membrane packing and hydration	27
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	27
Equation-of-motion coupled-cluster methods for doubly ionized and doubly electron-attached states with single, double, and triple substitutions: Theory, implementation, and benchmarks	27
Quantum dynamics of C7N− and C10H− anions in collision with H2 at interstellar medium conditions	27
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	27
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	27

Rotational excitation of AlCl induced by H2 collisions	27
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	27
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	27
Dynamics of the spin-boson model: The effect of bath initial conditions	27
Non-equilibrium relaxation in water no man’s land	27
GPU-accelerated continuum dynamics of block copolymer blends and solutions	27
CO2 dissociative sticking on Cu(110)	27
QCManyBody: A flexible implementation of the many-body expansion	26
Spectroscopic and lifetime measurements of C2 in the 33Πg and 43Πg states	26
Random phase approximation-based local natural orbital coupled cluster theory	26
How simple can you go? An off-the-shelf transformer approach to molecular dynamics	26
Hidden features in the OH-stretching spectra of amino acid decorated air–water interfaces	26
Geometric approach to nonequilibrium hasty shortcuts	26
How does hydrofluoroether affect the liquid structure, transport properties, and electrochemistry of localized high-concentration electrolytes?	26
Indirect learning and physically guided validation of interatomic potential models	26
Stockmayer fluid with a shifted dipole. II. Interfacial behavior	26
Two-mode Floquet fewest switches surface hopping for nonadiabatic dynamics driven by two-frequency laser fields	26
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	26
Frustrated supermolecules: The high-pressure phases of crystalline methane	26
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	26
Disorder of excitons and trions in monolayer MoSe2	26
PtNiO2: A magnetic Weyl semimetal with large anomalous Hall conductivity	26
Broadband dielectric measurements of primary linear monohydroxy alcohols with microwave microfluidic spectroscopy	26
Erratum: “Quantum corrections to the kinetic energy and the ab initio-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen” [J. Chem. Phys. 162, 124502 (2025	26
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	26
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	26
Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer model	25
Quantum dynamics at conical intersections in solution. II. Multiconfigurational wavefunction dynamics at finite temperature	25
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	25
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	25
Influence of temperature and crack-tip speed on crack propagation in elastic solids	25
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	25
Virial equation of state as a new frontier for computational chemistry	25
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	25
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	25
Theoretical investigation of distal charge separation in a perylenediimide trimer	25
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	25
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	25
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	25
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	25
Nonlinear optical spectroscopy of open quantum systems	25
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	25
Understanding chemical enhancements of surface-enhanced Raman scattering using a Raman bond model for extended systems	25
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	25
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	25
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	25
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	25
Double helix crookedness regulates the twist–stretch coupling: A quantitative molecular dynamics analysis	25
Wavelength-dependent intramolecular singlet fission through an excimer-like intermediate	24
Tuning glass-forming dynamics by modifying hydrogen bonding: From polyalcohols to van der Waals liquids	24
A refined general AMBER force field for liquid acetonitrile: Development and validation	24
Impact of currents on non-equilibrium coexistence in chemically driven mixtures	24
Phase fluctuations in a confined fluid	24
Toward an extreme-scale electronic structure system	24
An automated QM/MM average protein electrostatic configuration approach for flavoproteins: APEC-F 2.0	24
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	24
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	24
Matching correlations matters: Modeling friction in a hydrophobic folding transition	24
Self-assembled hemimicelles of perfluoroalkylalkanes: How chain length, shape, and dipole determine internal structure. A new (geometrical + electrostatic) model	24
Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm	24
Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	24
Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations	24
Identifiability limits and deep-learning-assisted reconstruction of rotational density matrices for symmetric-top molecules	24
Evaluating non-equilibrium trajectories via mean back relaxation: Dependence on length and time scales	24
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	24
A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates	24
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	24
Master equation reduction using state projection and singular perturbation arguments	24
Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms	24
Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy: A critical re-assessment	24
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	24
Shear induced tuning and memory effects in colloidal gels of rods and spheres	24
Dynamically and structurally heterogeneous 1-propanol/water mixtures	24
Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces	24
The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle	24
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes	24
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	24
The mechanics of nucleation and growth and the surface tensions of active matter	24
Electron-ionization-dissociation dynamics of laser-excited SO2B̃B11/ÃA21 studied using velocity map imaging	24
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	24
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks	24
Statistical adiabatic channel model for termolecular reactions	24
Coherent dynamics of the spin-boson model in the ultra-strong coupling regime	24
Hypergraph-based models of random chemical reaction networks: Conservation laws, connectivity, and percolation	24
Mode coupling behavior and fragile to strong transition of trehalose in a binary mixture with water upon supercooling	23
Publisher’s Note: “Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods” [J. Chem. Phys. 157, 074104 (2022)]	23
Effect of surfactants on the elasticity of the liquid–liquid interface	23
Kinetic pathway and micromechanics of fusion/fission for polyelectrolyte vesicles	23
Erratum: “Potential energy surface of triplet N2O2” [J. Chem. Phys. 144, 024310 (2016)]	23
Large barrier behavior of the rate constant from the diffusion equation	23
Unified description for the temperature dependence of mobility in liquids	23
A computer simulation study of a chiral active ring polymer	23
Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions	23
Role of the single-particle dynamics in the transverse current autocorrelation function of a liquid metal	23
Comment on “On the intensity of light scattered by molecular liquids—Comparison of experiment and quantum chemical calculations” [J. Chem. Phys. 157, 244501 (2022)]	23