Journal of Chemical Physics

Article	Citations
Conductivity of concentrated salt solutions	2235
Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer model	396
Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy: A critical re-assessment	300
Ab initio simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore	284
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	179
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	178
Self-assembled hemimicelles of perfluoroalkylalkanes: How chain length, shape, and dipole determine internal structure. A new (geometrical + electrostatic) model	124
Energy transduction in complex networks with multiple resources: The chemistry paradigm	118
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes	105
Multiparticle collision dynamics for ferrofluids	88
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	86
Thermomechanical relaxation and aging dynamics in La55Al25Co20 metallic glass	85
Fast enantioconversion of chiral mixtures based on effective two-level models	84
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	83
State-selective exciton–plasmon interplay in a hybrid WSe2/CuFeS2 nanosystem	74
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	70
Relative energies without electronic perturbations via alchemical integral transform	68
Antisymmetry rules of response properties in certain chemical spaces	68
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	68
Molecular rotors to probe the local viscosity of a polymer glass	66
Measuring the carrier diffusion length in quantum dot films using graphene as photocarrier density probe	66
Intrinsic dimensionality of molecular properties	65
Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	64
Exotic Harmonium model: Exploring correlation effects of attractive Coulomb interaction	62
Machine learning accelerates Raman computations from molecular dynamics for materials science	61

From ab initio to continuum: Linking multiple scales using deep-learned forces	61
Moving boundary truncated grid method for electronic nonadiabatic dynamics	61
Resolving the interlayer distance of cationic pyrene clusters embedded in superfluid helium droplets using electron diffraction	60
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	59
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	59
How short-range adhesion slows down crack closure and contact formation	57
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	57
Nonlinear optical spectroscopy of open quantum systems	55
Three-body potential energy surface for para-hydrogen	54
Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries	54
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	54
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	53
Epitaxial growth of monolayer white phosphorus on Cd(0001)	53
Viscosity of polymer melts using non-affine theory based on vibrational modes	52
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	52
Statistical adiabatic channel model for termolecular reactions	51
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	51
Dynamically and structurally heterogeneous 1-propanol/water mixtures	50
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	49
Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	49
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	49
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	48
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	47
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	47
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	47
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	47
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	47
Statistical theory of fluids confined in quenched disordered porous media	47
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach	46
On the estimation of center of mass in periodic systems	45
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	44
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	44
Efficient and scalable electrostatics via spherical grids and treecode summation	43
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	43
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	43
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	41
40 Years of colloidal nanocrystals in JCP	41
Environment-limited transfer of angular momentum in Bose liquids	41
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	41
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	41
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	41
Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations	41
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	40
Systematic control of collective variables learned from variational autoencoders	40
Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection	40
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering	40
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	40
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	39
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	39
Layering and capillary waves in the structure factor of liquid surfaces	39

Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	39
Theoretical investigation of distal charge separation in a perylenediimide trimer	39
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	39
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	38
Stochastic chemical kinetics of cell fate decision systems: From single cells to populations and back	38
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	38
Resonant Auger decay of iodobenzene below the I 4d edge	37
Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	37
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	37
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	37
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	37
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	36
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	36
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	36
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	35
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	35
Observation of a four-spin solid effect	35
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	35
Disorder of excitons and trions in monolayer MoSe2	35
Orientation and dynamics of water molecules in beryl	34
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	34
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	34
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	34
Publisher’s Note: “Does the composition in PtGe clusters play any role in fighting CO poisoning?” [J. Chem. Phys. 156, 174301 (2022)]	34
Electronic excitations through the prism of mean-field decomposition techniques	33
Isotope effects on the structural transformation and relaxation of deeply supercooled water	33
The dynamics of CO production from the photolysis of acetone across the whole S1 ← S absorption spectrum: Roaming and triple fragmentation pathways	33
A variable time step self-consistent mean field DSMC model for three-dimensional environments	33
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	33
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”	33
Piecewise interaction picture density matrix quantum Monte Carlo	33
Evaluating non-equilibrium trajectories via mean back relaxation: Dependence on length and time scales	32
Higher-order transition state approximation	32
Fluorographene with impurities as a biomimetic light-harvesting medium	32
Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	32
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	32
High kinetic stability and high density of Ir(ppy)3 doped organic semiconductor glasses	32
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model	31
Influence of temperature and crack-tip speed on crack propagation in elastic solids	31
Controlling morphology in hybrid isotropic/patchy particle assemblies	31
Plasmonically enhanced electrochemistry boosted by nonaqueous solvent	31
Performance of a Brownian information engine through potential profiling: Optimum output requisites, heating-to-refrigeration transition, and their re-entrance	31
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	31
Matching correlations matters: Modeling friction in a hydrophobic folding transition	31
Quantum dynamics at conical intersections in solution. II. Multiconfigurational wavefunction dynamics at finite temperature	31
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	31
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	31
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	30
Virial equation of state as a new frontier for computational chemistry	30
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	30
Pathway-specific nonlinear vibrational action spectroscopy with mixed frequency-time domain pulse shaping	30
Analytical models for coated plasmonic particles: Effects of shape and size-corrected dielectric function	30
How does hydrofluoroether affect the liquid structure, transport properties, and electrochemistry of localized high-concentration electrolytes?	30
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	30
Indirect learning and physically guided validation of interatomic potential models	30
Thixotropy and rheological hysteresis in blood flow	30
Understanding chemical enhancements of surface-enhanced Raman scattering using a Raman bond model for extended systems	30
Cis- and trans-binding influences in [NUO·(N2)n]+	30
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	30
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	30
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations	30
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	30
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	29
Classifying destructive quantum interference in molecular junctions: Toward molecular quantum rulers	29
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	29
Markov-chain sampling for long-range systems without evaluating the energy	29
Numerically stable resonating Hartree–Fock	29
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding	29
Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms	29
Hypergraph-based models of random chemical reaction networks: Conservation laws, connectivity, and percolation	28
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	28
Accurate molecular orientation at interfaces determined by multimode polarization-dependent heterodyne-detected sum-frequency generation spectroscopy via multidimensional orientational distribution fu	28
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	28
Molecular modeling and simulation of aqueous solutions of alkali nitrates	28
Connecting shear thinning and dynamic heterogeneity in supercooled liquids by localized elasticity	28
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	28
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	28
A “moment-conserving” reformulation of GW theory	28
Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation	28
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	28

Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	28
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	28
High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential	28
Global machine learning potentials for molecular crystals	28
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics	28
Explicit core-hole single-particle methods for L- and M-edge x-ray absorption and electron energy-loss spectra	28
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	28
Temperature-controlled focusing of Brownian particles in a channel	28
Quantum dynamics of C7N− and C10H− anions in collision with H2 at interstellar medium conditions	28
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	27
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	27
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	27
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	27
The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle	27
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	27
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	27
Modeling the impact of drug-nanocarriers in lipid membranes	27
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	27
The mechanics of nucleation and growth and the surface tensions of active matter	27
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	26
Replicated liquid theory in 1 + ∞ dimensions	26
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	26
MDiGest: A Python package for describing allostery from molecular dynamics simulations	26
Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm	26
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution	26
Sedimentation path theory for mass-polydisperse colloidal systems	26
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	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
Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	26
Shear induced tuning and memory effects in colloidal gels of rods and spheres	26
Excitation wavelength-dependent photoluminescence decay of single quantum dots near plasmonic gold nanoparticles	26
Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions	26
Dynamics of the spin-boson model: The effect of bath initial conditions	26
Sequence-controlled chiral induced spin selectivity effect in ds-DNA	26
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	26
The prediction of dynamical quantities in granular avalanches based on graph neural networks	25
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	25
Guidance on surface cyclization reactions through coordination structures	25
Nonadiabatic instanton rate theory beyond the golden-rule limit	25
Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization	25
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	25
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	25
A bond swap algorithm for simulating dynamically crosslinked polymers	25
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms	25
Geometric approach to nonequilibrium hasty shortcuts	25
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	25
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	25
A new generation of effective core potentials: Selected lanthanides and heavy elements	25
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	25
An automated QM/MM average protein electrostatic configuration approach for flavoproteins: APEC-F 2.0	25
The water cavitation line as predicted by the TIP4P/2005 model	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
Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	25
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	25
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	24
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	24
High-resolution photofragmentation spectroscopy and global vibronic modeling of N2O+ X 2Π and A 2Σ+ states	24
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	24
Percolation in binary mixtures of linkers and particles: Chaining vs branching	24
A generalized method for refining and selecting random crystal structures using graph theory	24
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	24
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods	24
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	24
Static and dynamic Bethe–Salpeter equations in the T-matrix approximation	24
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	24
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	24
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations	24
Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory	24
Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces	23
Dual effect of cholesterol on interfacial water dynamics in lipid membranes: Interplay between membrane packing and hydration	23
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	23
Fano plasmonics goes nonlinear	23
Computing excited eigenstates using inexact Lanczos methods and tree tensor network states	23
Coupled internal rotations and 14N quadrupole hyperfine structure of 2,4-dimethylpyrrole investigated by microwave spectroscopy and quantum chemistry	23
Polyelectrolyte complexation of two oppositely charged symmetric polymers: A minimal theory	23
Classical density functional theory for nanoparticle-laden droplets	23
De-wetting of evaporating drops on regular patterns of triangular posts	23
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	23
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges	23
Toward an extreme-scale electronic structure system	23
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks	23
Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR	23
Penetration of surface effects on structural relaxation and particle hops in glassy films	23
A double-U approach to more accurate metal adsorption energies on ceria	23
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	23
Numerical study of the effect of the relative mobilities of chemical components on the non-solvent induced phase separation process for membrane elaboration	23
QCManyBody: A flexible implementation of the many-body expansion	23
BAD-NEUS: Rapidly converging trajectory stratification	23
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	23
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	23
Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2	23
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	23
Effects of carbon concentration on the local atomic structure of amorphous GST	23
Erratum: “Potential energy surface of triplet N2O2” [J. Chem. Phys. 144, 024310 (2016)]	22
Electron thermalization length in solid para-hydrogen at low-temperature	22