Journal of Chemical Physics

Article	Citations
Ab initio simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore	3337
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	480
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	408
Energy transduction in complex networks with multiple resources: The chemistry paradigm	367
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes	227
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	154
Thermomechanical relaxation and aging dynamics in La55Al25Co20 metallic glass	151
Fast enantioconversion of chiral mixtures based on effective two-level models	134
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	102
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	99
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	99
Relative energies without electronic perturbations via alchemical integral transform	94
Antisymmetry rules of response properties in certain chemical spaces	86
Intrinsic dimensionality of molecular properties	85
Nonlinear optical spectroscopy of open quantum systems	78
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	78
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	76
Glycerol and propylene glycol nucleation in a laminar flow diffusion chamber	76
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	75
Replicated liquid theory in 1 + ∞ dimensions	75
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	74
Shear induced tuning and memory effects in colloidal gels of rods and spheres	73
Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR	68
Non-equilibrium relaxation in water no man’s land	66
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	66

Global machine learning potentials for molecular crystals	64
Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms	63
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	63
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	62
Self-assembled hemimicelles of perfluoroalkylalkanes: How chain length, shape, and dipole determine internal structure. A new (geometrical + electrostatic) model	62
A bond swap algorithm for simulating dynamically crosslinked polymers	62
Two-mode Floquet fewest switches surface hopping for nonadiabatic dynamics driven by two-frequency laser fields	60
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods	60
Theoretical quantum design of pump-laser pulses for generating helical photon-dressed states	57
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	55
The mechanics of nucleation and growth and the surface tensions of active matter	55
Computing excited eigenstates using inexact Lanczos methods and tree tensor network states	55
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	53
First-principles insights into Si substitution effects in Sm2(Fe,Si)17Cx magnet	52
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding	52
Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces	51
Molecular rotors to probe the local viscosity of a polymer glass	50
Viscosity of polymer melts using non-affine theory based on vibrational modes	50
Epitaxial growth of monolayer white phosphorus on Cd(0001)	48
Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries	48
Statistical adiabatic channel model for termolecular reactions	47
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	46
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	46
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	45
Statistical theory of fluids confined in quenched disordered porous media	44
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	44
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	43
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach	43
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	43
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	43
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	42
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	42
40 Years of colloidal nanocrystals in JCP	41
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	41
Environment-limited transfer of angular momentum in Bose liquids	41
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
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	39
Layering and capillary waves in the structure factor of liquid surfaces	39
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	39
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	39
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	38
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	38
Resonant Auger decay of iodobenzene below the I 4d edge	38
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	38
Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	38
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	38
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	37
Orientation and dynamics of water molecules in beryl	37
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	37

Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	37
Disorder of excitons and trions in monolayer MoSe2	37
Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	36
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	36
Matching correlations matters: Modeling friction in a hydrophobic folding transition	36
Evaluating non-equilibrium trajectories via mean back relaxation: Dependence on length and time scales	36
Fluorographene with impurities as a biomimetic light-harvesting medium	36
Plasmonically enhanced electrochemistry boosted by nonaqueous solvent	36
Piecewise interaction picture density matrix quantum Monte Carlo	36
High kinetic stability and high density of Ir(ppy)3 doped organic semiconductor glasses	36
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	36
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	35
Markov-chain sampling for long-range systems without evaluating the energy	35
Cis- and trans-binding influences in [NUO·(N2)n]+	35
Analytical models for coated plasmonic particles: Effects of shape and size-corrected dielectric function	35
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	35
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	35
Using stereodynamical portraits to visualize polarized rotational angular momentum distributions in H2–surface collisions	35
Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory	34
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	34
Stochastic chemical kinetics of cell fate decision systems: From single cells to populations and back	34
Erratum: “Quantum corrections to the kinetic energy and the ab initio -based prediction of the thermodynamic properties and vapor–liquid equilibria of hy	34
GPU-accelerated continuum dynamics of block copolymer blends and solutions	34
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	34
Polyelectrolyte complexation of two oppositely charged symmetric polymers: A minimal theory	33
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	33
Dynamically and structurally heterogeneous 1-propanol/water mixtures	33
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	33
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	33
Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	33
Quantum dynamics of C7N− and C10H− anions in collision with H2 at interstellar medium conditions	32
Quantum stereodynamic control of the Ne + H2+ ( v 0 = 0–2, j 0 = 1) proton transfer reaction	32
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	32
Temperature-controlled focusing of Brownian particles in a channel	32
How does hydrofluoroether affect the liquid structure, transport properties, and electrochemistry of localized high-concentration electrolytes?	32
Connecting shear thinning and dynamic heterogeneity in supercooled liquids by localized elasticity	31
Dual effect of cholesterol on interfacial water dynamics in lipid membranes: Interplay between membrane packing and hydration	31
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	31
QCManyBody: A flexible implementation of the many-body expansion	31
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	31
High-resolution photofragmentation spectroscopy and global vibronic modeling of N2O+ X 2Π and A 2Σ+ states	31
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	31
Numerical study of the effect of the relative mobilities of chemical components on the non-solvent induced phase separation process for membrane elaboration	31
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges	31
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	31
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	31
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	30
Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions	30
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	30
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	30
Sedimentation path theory for mass-polydisperse colloidal systems	30
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	30
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution	30
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	30
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	30
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	30
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	30
Fano plasmonics goes nonlinear	30
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	30
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	30
The water cavitation line as predicted by the TIP4P/2005 model	29
Publisher’s Note: “Does the composition in PtGe clusters play any role in fighting CO poisoning?” [J. Chem. Phys. 156, 174301 (2022)]	29
Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation	29
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	29
Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	29
Classical density functional theory for nanoparticle-laden droplets	29
Kinetics of bulk crystallization in a supercooled metallic melt: Nucleation stage	29
Classifying destructive quantum interference in molecular junctions: Toward molecular quantum rulers	29
PtNiO2: A magnetic Weyl semimetal with large anomalous Hall conductivity	28
Performance of a Brownian information engine through potential profiling: Optimum output requisites, heating-to-refrigeration transition, and their re-entrance	28
Percolation in binary mixtures of linkers and particles: Chaining vs branching	28
Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	28
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	28
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	28
De-wetting of evaporating drops on regular patterns of triangular posts	28
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	28
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	28
Pathway-specific nonlinear vibrational action spectroscopy with mixed frequency-time domain pulse shaping	28
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
A “moment-conserving” reformulation of GW theory	27

Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	27
Toward an extreme-scale electronic structure system	27
Molecular modeling and simulation of aqueous solutions of alkali nitrates	27
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	27
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering	27
A generalized method for refining and selecting random crystal structures using graph theory	27
GenSym: A tool for random symmetric structure generation and its application in crystal structure prediction software	27
Geometric approach to nonequilibrium hasty shortcuts	27
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	27
Dynamics of the spin-boson model: The effect of bath initial conditions	27
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	27
Modeling the impact of drug-nanocarriers in lipid membranes	27
Coarse-grained torsional potential of polypeptide backbone by fragment molecular orbital method: Dependence on coarse-graining scheme	27
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	26
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	26
Nonadiabatic instanton rate theory beyond the golden-rule limit	26
Wavelength-dependent intramolecular singlet fission through an excimer-like intermediate	26
The prediction of dynamical quantities in granular avalanches based on graph neural networks	26
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	26
Rotational excitation of AlCl induced by H2 collisions	26
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	26
High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential	26
Virial equation of state as a new frontier for computational chemistry	26
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	26
Machine learning accelerates Raman computations from molecular dynamics for materials science	26
Effects of carbon concentration on the local atomic structure of amorphous GST	26
Herman–Kluk-like semi-classical initial-value representation for Boltzmann operator	26
From ab initio to continuum: Linking multiple scales using deep-learned forces	26
Efficient and scalable electrostatics via spherical grids and treecode summation	26
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	26
How short-range adhesion slows down crack closure and contact formation	26
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	26
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations	25
Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach	25
BAD-NEUS: Rapidly converging trajectory stratification	25
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	25
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	25
Quantum dynamics at conical intersections in solution. II. Multiconfigurational wavefunction dynamics at finite temperature	25
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	25
MDiGest: A Python package for describing allostery from molecular dynamics simulations	25
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	25
An automated QM/MM average protein electrostatic configuration approach for flavoproteins: APEC-F 2.0	25
Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy: A critical re-assessment	25
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	25
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	25
Theoretical investigation of distal charge separation in a perylenediimide trimer	25
On the estimation of center of mass in periodic systems	25
Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer model	25
The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle	25
Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations	25
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	25
Guidance on surface cyclization reactions through coordination structures	25
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	25
Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm	24
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	24
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	24
Theory of capillary-induced self-coacervation in zwitterionic polymer solutions	24
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	24
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	24
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	24
How simple can you go? An off-the-shelf transformer approach to molecular dynamics	24
Observation of a four-spin solid effect	24
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations	24
Indirect learning and physically guided validation of interatomic potential models	24
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	24
Numerically stable resonating Hartree–Fock	24
Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	24
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	24
Porous ices with ultralow-density assembled from water polyhedral cages and ice nanotubes	24
Influence of temperature and crack-tip speed on crack propagation in elastic solids	24
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	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
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	24
Explicit core-hole single-particle methods for L- and M-edge x-ray absorption and electron energy-loss spectra	24
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	24
Spectroscopic and lifetime measurements of C2 in the 33Πg and 43Πg states	24
Hypergraph-based models of random chemical reaction networks: Conservation laws, connectivity, and percolation	24
Exotic Harmonium model: Exploring correlation effects of attractive Coulomb interaction	24
Understanding chemical enhancements of surface-enhanced Raman scattering using a Raman bond model for extended systems	24
Theoretical study of the saturation and nature of the hydrogen bonds to gold	23
The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation	23
Numerical study of pure rotational fs/ps CARS coherence beating at high pressure and for multi-species rotation-vibration non-equilibrium thermometry	23
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	23
A double-U approach to more accurate metal adsorption energies on ceria	23
On delicate balance between formation and decay of tetracyanoethylene molecular anion triggered by resonance electron attachment	23
Penetration of surface effects on structural relaxation and particle hops in glassy films	23
Coupled internal rotations and 14N quadrupole hyperfine structure of 2,4-dimethylpyrrole investigated by microwave spectroscopy and quantum chemistry	23
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	23
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	23
Alignment of fibrous J-aggregates and the resulting macroscopic optical anisotropy observed in static solution	23
Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fitting	23
Electronic densities and valence bond wave functions	23
A computational inspection of the dissociation energy of mid-sized organic dimers	23
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	23
Sequence-controlled chiral induced spin selectivity effect in ds-DNA	23