Journal of Chemical Physics

Article	Citations
Conductivity of concentrated salt solutions	2025
Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer model	376
Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy: A critical re-assessment	280
Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization	267
Static and dynamic Bethe–Salpeter equations in the T-matrix approximation	174
Ab initio simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore	174
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	114
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	113
Geometric approach to nonequilibrium hasty shortcuts	102
Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	86
Exotic Harmonium model: Exploring correlation effects of attractive Coulomb interaction	85
Resolving the interlayer distance of cationic pyrene clusters embedded in superfluid helium droplets using electron diffraction	83
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations	83
Moving boundary truncated grid method for electronic nonadiabatic dynamics	82
Machine learning accelerates Raman computations from molecular dynamics for materials science	77
From ab initio to continuum: Linking multiple scales using deep-learned forces	72
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution	70
Multicomponent MP4 and the inclusion of triple excitations in multicomponent many-body methods	67
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	65
Nonadiabatic instanton rate theory beyond the golden-rule limit	64
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	64
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	63
State-selective exciton–plasmon interplay in a hybrid WSe2/CuFeS2 nanosystem	62
Nonlinear optical spectroscopy of open quantum systems	61
How short-range adhesion slows down crack closure and contact formation	60

Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	59
Effects of carbon concentration on the local atomic structure of amorphous GST	59
A “moment-conserving” reformulation of GW theory	58
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics	58
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	57
Global machine learning potentials for molecular crystals	56
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	55
The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle	54
Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries	53
A generalized method for refining and selecting random crystal structures using graph theory	52
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	52
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	51
Three-body potential energy surface for para-hydrogen	51
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	51
Epitaxial growth of monolayer white phosphorus on Cd(0001)	50
Classical density functional theory for nanoparticle-laden droplets	50
Viscosity of polymer melts using non-affine theory based on vibrational modes	49
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	49
Statistical adiabatic channel model for termolecular reactions	49
Markov-chain sampling for long-range systems without evaluating the energy	48
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	48
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	47
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	47
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	47
Dynamically and structurally heterogeneous 1-propanol/water mixtures	47
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	46
Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	46
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	45
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	44
Statistical theory of fluids confined in quenched disordered porous media	43
De-wetting of evaporating drops on regular patterns of triangular posts	43
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	42
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	42
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	42
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	41
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	41
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	41
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	41
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach	40
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	39
On the estimation of center of mass in periodic systems	39
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	39
Efficient and scalable electrostatics via spherical grids and treecode summation	39
Environment-limited transfer of angular momentum in Bose liquids	39
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	39
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	39
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	39
Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations	39
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	38
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	38

40 Years of colloidal nanocrystals in JCP	38
Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection	37
Theoretical investigation of distal charge separation in a perylenediimide trimer	37
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	37
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	37
A bond swap algorithm for simulating dynamically crosslinked polymers	37
Systematic control of collective variables learned from variational autoencoders	37
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering	37
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	37
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	37
Layering and capillary waves in the structure factor of liquid surfaces	37
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	36
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	36
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	36
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	36
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	35
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	35
Resonant Auger decay of iodobenzene below the I 4d edge	34
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	34
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	34
Stochastic chemical kinetics of cell fate decision systems: From single cells to populations and back	34
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	33
Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	33
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	33
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	33
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	33
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	32
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	32
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	32
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	32
Observation of a four-spin solid effect	32
Guidance on surface cyclization reactions through coordination structures	32
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	32
Disorder of excitons and trions in monolayer MoSe2	32
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	31
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges	31
Isotope effects on the structural transformation and relaxation of deeply supercooled water	31
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	31
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	31
Sedimentation path theory for mass-polydisperse colloidal systems	31
Orientation and dynamics of water molecules in beryl	31
Publisher’s Note: “Does the composition in PtGe clusters play any role in fighting CO poisoning?” [J. Chem. Phys. 156, 174301 (2022)]	31
Piecewise interaction picture density matrix quantum Monte Carlo	31
Fluorographene with impurities as a biomimetic light-harvesting medium	30
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”	30
A variable time step self-consistent mean field DSMC model for three-dimensional environments	30
Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	30
Electronic excitations through the prism of mean-field decomposition techniques	30
Evaluating non-equilibrium trajectories via mean back relaxation: Dependence on length and time scales	30
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	30
The dynamics of CO production from the photolysis of acetone across the whole S1 ← S absorption spectrum: Roaming and triple fragmentation pathways	30
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables	30
Quantum dynamics at conical intersections in solution. II. Multiconfigurational wavefunction dynamics at finite temperature	29
A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates	29
Performance of a Brownian information engine through potential profiling: Optimum output requisites, heating-to-refrigeration transition, and their re-entrance	29
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	29
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	29
Higher-order transition state approximation	29
QCManyBody: A flexible implementation of the many-body expansion	29
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	29
Controlling morphology in hybrid isotropic/patchy particle assemblies	29
Matching correlations matters: Modeling friction in a hydrophobic folding transition	29
Dynamics of the spin-boson model: The effect of bath initial conditions	29
High kinetic stability and high density of Ir(ppy)3 doped organic semiconductor glasses	29
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model	29
Plasmonically enhanced electrochemistry boosted by nonaqueous solvent	29
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	29
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	29
Virial equation of state as a new frontier for computational chemistry	28
How does hydrofluoroether affect the liquid structure, transport properties, and electrochemistry of localized high-concentration electrolytes?	28
Cis- and trans-binding influences in [NUO·(N2)n]+	28
Classifying destructive quantum interference in molecular junctions: Toward molecular quantum rulers	28
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	28
Influence of temperature and crack-tip speed on crack propagation in elastic solids	28
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	28
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	28
Intrinsic dimensionality of molecular properties	28
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	28
Numerically stable resonating Hartree–Fock	28
Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms	28

Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	27
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	27
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	27
Accurate molecular orientation at interfaces determined by multimode polarization-dependent heterodyne-detected sum-frequency generation spectroscopy via multidimensional orientational distribution fu	27
Explicit core-hole single-particle methods for L- and M-edge x-ray absorption and electron energy-loss spectra	27
Excitation wavelength-dependent photoluminescence decay of single quantum dots near plasmonic gold nanoparticles	27
High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential	27
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	27
Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces	27
Quantum dynamics of C7N− and C10H− anions in collision with H2 at interstellar medium conditions	27
An automated QM/MM average protein electrostatic configuration approach for flavoproteins: APEC-F 2.0	27
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	27
Fast enantioconversion of chiral mixtures based on effective two-level models	26
Beyond single crystals: Imaging rubrene polymorphism across crystalline batches through lattice phonon Raman microscopy	26
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	26
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	26
Modeling the impact of drug-nanocarriers in lipid membranes	26
Self-assembled hemimicelles of perfluoroalkylalkanes: How chain length, shape, and dipole determine internal structure. A new (geometrical + electrostatic) model	26
Connecting shear thinning and dynamic heterogeneity in supercooled liquids by localized elasticity	26
Multiparticle collision dynamics for ferrofluids	26
Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation	26
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	26
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	26
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes	26
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	26
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	26
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	26
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	26
Temperature-controlled focusing of Brownian particles in a channel	26
Energy transduction in complex networks with multiple resources: The chemistry paradigm	26
Hypergraph-based models of random chemical reaction networks: Conservation laws, connectivity, and percolation	26
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	25
Computing excited eigenstates using inexact Lanczos methods and tree tensor network states	25
Molecular rotors to probe the local viscosity of a polymer glass	25
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	25
Toward an extreme-scale electronic structure system	25
Thermomechanical relaxation and aging dynamics in La55Al25Co20 metallic glass	25
Antisymmetry rules of response properties in certain chemical spaces	25
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	25
Measuring the carrier diffusion length in quantum dot films using graphene as photocarrier density probe	25
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	25
Molecular modeling and simulation of aqueous solutions of alkali nitrates	25
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	25
Relative energies without electronic perturbations via alchemical integral transform	25
Electronic spectra of positively charged carbon clusters—C2n+ (n = 6–14)	25
BAD-NEUS: Rapidly converging trajectory stratification	25
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	25
Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR	24
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	24
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	24
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods	24
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	24
The water cavitation line as predicted by the TIP4P/2005 model	24
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks	24
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	24
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	24
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	24
MDiGest: A Python package for describing allostery from molecular dynamics simulations	24
Shear induced tuning and memory effects in colloidal gels of rods and spheres	24
Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions	24
Polyelectrolyte complexation of two oppositely charged symmetric polymers: A minimal theory	24
Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm	24
A new generation of effective core potentials: Selected lanthanides and heavy elements	24
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	24
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	24
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	23
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	23
Thixotropy and rheological hysteresis in blood flow	23
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	23
Indirect learning and physically guided validation of interatomic potential models	23
Fano plasmonics goes nonlinear	23
Nanoscopic study on carvone-terpene based natural deep eutectic solvents	23
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding	23
The prediction of dynamical quantities in granular avalanches based on graph neural networks	23
Pathway-specific nonlinear vibrational action spectroscopy with mixed frequency-time domain pulse shaping	23
Understanding chemical enhancements of surface-enhanced Raman scattering using a Raman bond model for extended systems	23
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations	23
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	23
Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	23
Sequence-controlled chiral induced spin selectivity effect in ds-DNA	23
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	23
The mechanics of nucleation and growth and the surface tensions of active matter	23
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	23
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	23
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	23
Percolation in binary mixtures of linkers and particles: Chaining vs branching	23
Analytical models for coated plasmonic particles: Effects of shape and size-corrected dielectric function	23
Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	23
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms	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
Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fitting	22
Plugin-based interoperability and ecosystem management for the MolSSI Driver Interface Project	22
On delicate balance between formation and decay of tetracyanoethylene molecular anion triggered by resonance electron attachment	22
Alignment of fibrous J-aggregates and the resulting macroscopic optical anisotropy observed in static solution	22