Journal of Chemical Physics

Article	Citations
Conductivity of concentrated salt solutions	1770
Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer model	348
Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy: A critical re-assessment	258
The mechanics of nucleation and growth and the surface tensions of active matter	255
Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization	169
Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions	157
Static and dynamic Bethe–Salpeter equations in the T-matrix approximation	110
Ab initio simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore	106
Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory	96
Constructing and representing exchange–correlation holes through artificial neural networks	84
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	80
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	80
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	80
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	78
Geometric approach to nonequilibrium hasty shortcuts	72
Virial equation of state as a new frontier for computational chemistry	70
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	68
The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle	66
Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	66
Exotic Harmonium model: Exploring correlation effects of attractive Coulomb interaction	63
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	61
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	61
Influence of temperature and crack-tip speed on crack propagation in elastic solids	60
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations	60
Resolving the interlayer distance of cationic pyrene clusters embedded in superfluid helium droplets using electron diffraction	60

Moving boundary truncated grid method for electronic nonadiabatic dynamics	59
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	59
Machine learning accelerates Raman computations from molecular dynamics for materials science	59
From ab initio to continuum: Linking multiple scales using deep-learned forces	57
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution	56
Multicomponent MP4 and the inclusion of triple excitations in multicomponent many-body methods	55
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	53
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	53
Clock transitions guard against spin decoherence in singlet fission	53
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	52
Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR	51
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	50
Nonadiabatic instanton rate theory beyond the golden-rule limit	50
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	49
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	49
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks	49
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	49
State-selective exciton–plasmon interplay in a hybrid WSe2/CuFeS2 nanosystem	49
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics	48
How short-range adhesion slows down crack closure and contact formation	48
Nonlinear optical spectroscopy of open quantum systems	48
The water cavitation line as predicted by the TIP4P/2005 model	47
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	47
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	46
Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning	45
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding	45
Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries	45
A generalized method for refining and selecting random crystal structures using graph theory	45
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods	45
Three-body potential energy surface for para-hydrogen	44
Accurate molecular orientation at interfaces determined by multimode polarization-dependent heterodyne-detected sum-frequency generation spectroscopy via multidimensional orientational distribution fu	43
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	43
Epitaxial growth of monolayer white phosphorus on Cd(0001)	42
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	42
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	42
Classical density functional theory for nanoparticle-laden droplets	42
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	41
Thixotropy and rheological hysteresis in blood flow	41
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	41
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	40
Markov-chain sampling for long-range systems without evaluating the energy	39
Statistical adiabatic channel model for termolecular reactions	39
Dynamically and structurally heterogeneous 1-propanol/water mixtures	39
BAD-NEUS: Rapidly converging trajectory stratification	39
Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	39
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	39
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	39
Viscosity of polymer melts using non-affine theory based on vibrational modes	39
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	38
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	38

Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	37
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	37
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	37
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	37
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	37
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	36
De-wetting of evaporating drops on regular patterns of triangular posts	36
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	36
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	36
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	36
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	36
Statistical theory of fluids confined in quenched disordered porous media	36
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	35
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	35
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach	35
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	35
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	35
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	35
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	35
On the estimation of center of mass in periodic systems	34
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	33
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	33
Efficient and scalable electrostatics via spherical grids and treecode summation	32
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	32
Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations	32
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	32
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	32
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	32
Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation	32
Environment-limited transfer of angular momentum in Bose liquids	32
40 Years of colloidal nanocrystals in JCP	32
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	31
Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection	31
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	31
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	31
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	31
A bond swap algorithm for simulating dynamically crosslinked polymers	31
Theoretical investigation of distal charge separation in a perylenediimide trimer	30
Systematic control of collective variables learned from variational autoencoders	30
Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water	30
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	30
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	30
Modeling the impact of drug-nanocarriers in lipid membranes	30
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	30
Layering and capillary waves in the structure factor of liquid surfaces	30
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering	30
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	29
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	29
Stochastic chemical kinetics of cell fate decision systems: From single cells to populations and back	29
Effects of carbon concentration on the local atomic structure of amorphous GST	29
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	29
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	29
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	29
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	29
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	29
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	28
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	28
The prediction of dynamical quantities in granular avalanches based on graph neural networks	28
Guidance on surface cyclization reactions through coordination structures	28
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	28
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	28
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges	28
Disorder of excitons and trions in monolayer MoSe2	28
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	28
Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	28
Resonant Auger decay of iodobenzene below the I 4d edge	28
Fano plasmonics goes nonlinear	28
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	28
Orientation and dynamics of water molecules in beryl	28
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	28
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	28
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	28
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	28
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	28
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	28
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	28
Understanding chemical enhancements of surface-enhanced Raman scattering using a Raman bond model for extended systems	28
Observation of a four-spin solid effect	28
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	27
Percolation in binary mixtures of linkers and particles: Chaining vs branching	27

Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms	27
High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential	27
Publisher’s Note: “Does the composition in PtGe clusters play any role in fighting CO poisoning?” [J. Chem. Phys. 156, 174301 (2022)]	27
Piecewise interaction picture density matrix quantum Monte Carlo	27
Temperature-controlled focusing of Brownian particles in a channel	27
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables	27
Distinct electrostatic frequency tuning rates for amide I and amide I′ vibrations	27
Sedimentation path theory for mass-polydisperse colloidal systems	27
Cis- and trans-binding influences in [NUO·(N2)n]+	27
Isotope effects on the structural transformation and relaxation of deeply supercooled water	27
Electronic excitations through the prism of mean-field decomposition techniques	27
A variable time step self-consistent mean field DSMC model for three-dimensional environments	27
Evaluating non-equilibrium trajectories via mean back relaxation: Dependence on length and time scales	26
Matching correlations matters: Modeling friction in a hydrophobic folding transition	26
A “moment-conserving” reformulation of GW theory	26
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	26
The dynamics of CO production from the photolysis of acetone across the whole S1 ← S absorption spectrum: Roaming and triple fragmentation pathways	26
Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	26
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	26
Higher-order transition state approximation	26
Plasmonically enhanced electrochemistry boosted by nonaqueous solvent	26
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations	26
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	26
Fluorographene with impurities as a biomimetic light-harvesting medium	26
High kinetic stability and high density of Ir(ppy)3 doped organic semiconductor glasses	26
Quantum dynamics at conical intersections in solution. II. Multiconfigurational wavefunction dynamics at finite temperature	26
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”	26
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	26
QCManyBody: A flexible implementation of the many-body expansion	25
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	25
Performance of a Brownian information engine through potential profiling: Optimum output requisites, heating-to-refrigeration transition, and their re-entrance	25
Numerically stable resonating Hartree–Fock	25
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model	25
Connecting shear thinning and dynamic heterogeneity in supercooled liquids by localized elasticity	25
Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms	25
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	25
Molecular modeling and simulation of aqueous solutions of alkali nitrates	25
A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates	25
Controlling morphology in hybrid isotropic/patchy particle assemblies	25
Classifying destructive quantum interference in molecular junctions: Toward molecular quantum rulers	25
Explicit core-hole single-particle methods for L- and M-edge x-ray absorption and electron energy-loss spectra	25
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	24
Self-assembled hemimicelles of perfluoroalkylalkanes: How chain length, shape, and dipole determine internal structure. A new (geometrical + electrostatic) model	24
Toward an extreme-scale electronic structure system	24
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	24
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	24
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	24
Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	24
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	24
Fast enantioconversion of chiral mixtures based on effective two-level models	24
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	24
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	24
A new generation of effective core potentials: Selected lanthanides and heavy elements	24
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	24
Beyond single crystals: Imaging rubrene polymorphism across crystalline batches through lattice phonon Raman microscopy	24
Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces	24
Quantum dynamics of C7N− and C10H− anions in collision with H2 at interstellar medium conditions	24
Computational spectroscopy of complex systems	24
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes	24
Energy transduction in complex networks with multiple resources: The chemistry paradigm	24
Indirect learning and physically guided validation of interatomic potential models	24
Nanoscopic study on carvone-terpene based natural deep eutectic solvents	24
Excitation wavelength-dependent photoluminescence decay of single quantum dots near plasmonic gold nanoparticles	24
MDiGest: A Python package for describing allostery from molecular dynamics simulations	24
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	24
Multiparticle collision dynamics for ferrofluids	24
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	23
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	23
Pathway-specific nonlinear vibrational action spectroscopy with mixed frequency-time domain pulse shaping	23
Electronic spectra of positively charged carbon clusters—C2n+ (n = 6–14)	23
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	23
Thermomechanical relaxation and aging dynamics in La55Al25Co20 metallic glass	23
Relative energies without electronic perturbations via alchemical integral transform	23
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	23
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	23
Measuring the carrier diffusion length in quantum dot films using graphene as photocarrier density probe	23
Antisymmetry rules of response properties in certain chemical spaces	23
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	23
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	23
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	23
Computing excited eigenstates using inexact Lanczos methods and tree tensor network states	23
Molecular rotors to probe the local viscosity of a polymer glass	23
Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm	23
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	23
Sequence-controlled chiral induced spin selectivity effect in ds-DNA	23
Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach	22
Can molecular dynamics be used to simulate biomolecular recognition?	22
Revisiting the Van Vleck second moment for characterizing molecular motion in organic solids	22
In search of a precursor for crystal nucleation of hard and charged colloids	22
A personal perspective of the present status and future challenges facing thermal reaction rate theory	22
The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation	22
Probing drift velocity dispersion in MAPbI3 photovoltaic cells with nonlinear photocurrent spectroscopy	22
Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fitting	22
A computational inspection of the dissociation energy of mid-sized organic dimers	22
Electronic densities and valence bond wave functions	22