Journal of Chemical Physics

Article	Citations
Ab initio simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore	3596
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	499
Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries	430
Epitaxial growth of monolayer white phosphorus on Cd(0001)	378
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	235
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	187
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	159
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	138
Statistical theory of fluids confined in quenched disordered porous media	109
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	107
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	102
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	100
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach	88
Environment-limited transfer of angular momentum in Bose liquids	86
Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection	80
40 Years of colloidal nanocrystals in JCP	80
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	80
Systematic control of collective variables learned from variational autoencoders	78
Layering and capillary waves in the structure factor of liquid surfaces	78
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	75
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	74
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	74
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	70
Resonant Auger decay of iodobenzene below the I 4d edge	69
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	68

Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	68
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	67
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	65
Disorder of excitons and trions in monolayer MoSe2	64
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	63
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	63
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	62
Orientation and dynamics of water molecules in beryl	61
Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	56
Evaluating non-equilibrium trajectories via mean back relaxation: Dependence on length and time scales	56
Matching correlations matters: Modeling friction in a hydrophobic folding transition	56
High kinetic stability and high density of Ir(ppy)3 doped organic semiconductor glasses	56
Plasmonically enhanced electrochemistry boosted by nonaqueous solvent	55
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	53
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	53
Analytical models for coated plasmonic particles: Effects of shape and size-corrected dielectric function	52
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	52
Cis- and trans-binding influences in [NUO·(N2)n]+	52
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	50
Markov-chain sampling for long-range systems without evaluating the energy	49
Classical density functional theory for nanoparticle-laden droplets	48
Kinetics of bulk crystallization in a supercooled metallic melt: Nucleation stage	47
The water cavitation line as predicted by the TIP4P/2005 model	45
De-wetting of evaporating drops on regular patterns of triangular posts	44
Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	44
Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation	44
Classifying destructive quantum interference in molecular junctions: Toward molecular quantum rulers	43
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	43
GPU-accelerated continuum dynamics of block copolymer blends and solutions	42
Stochastic chemical kinetics of cell fate decision systems: From single cells to populations and back	42
Dynamically and structurally heterogeneous 1-propanol/water mixtures	42
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	42
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	41
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	40
Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	40
Energy transduction in complex networks with multiple resources: The chemistry paradigm	40
Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory	40
Thermomechanical relaxation and aging dynamics in La55Al25Co20 metallic glass	40
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	40
Polyelectrolyte complexation of two oppositely charged symmetric polymers: A minimal theory	40
Relative energies without electronic perturbations via alchemical integral transform	39
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	39
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	39
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	39
Antisymmetry rules of response properties in certain chemical spaces	39
Fast enantioconversion of chiral mixtures based on effective two-level models	39
Intrinsic dimensionality of molecular properties	38
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	38
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	37
Nonlinear optical spectroscopy of open quantum systems	37

Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions	37
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	37
Connecting shear thinning and dynamic heterogeneity in supercooled liquids by localized elasticity	36
Sedimentation path theory for mass-polydisperse colloidal systems	36
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	36
Temperature-controlled focusing of Brownian particles in a channel	36
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	36
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	36
Computing excited eigenstates using inexact Lanczos methods and tree tensor network states	35
GenSym: A tool for random symmetric structure generation and its application in crystal structure prediction software	35
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	35
First-principles insights into Si substitution effects in Sm2(Fe,Si)17Cx magnet	35
Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces	35
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	35
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	34
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering	34
Molecular modeling and simulation of aqueous solutions of alkali nitrates	34
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	34
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges	34
Machine learning accelerates Raman computations from molecular dynamics for materials science	34
A generalized method for refining and selecting random crystal structures using graph theory	34
Geometric approach to nonequilibrium hasty shortcuts	34
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	33
Dual effect of cholesterol on interfacial water dynamics in lipid membranes: Interplay between membrane packing and hydration	33
Fano plasmonics goes nonlinear	33
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	33
Numerical study of the effect of the relative mobilities of chemical components on the non-solvent induced phase separation process for membrane elaboration	33
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	32
High-resolution photofragmentation spectroscopy and global vibronic modeling of N2O+ X 2Π and A 2Σ+ states	32
Quantum stereodynamic control of the Ne + H2+ ( v 0 = 0–2, j 0 = 1) proton transfer reaction	32
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	32
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	31
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	31
Using stereodynamical portraits to visualize polarized rotational angular momentum distributions in H2–surface collisions	31
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	31
How does hydrofluoroether affect the liquid structure, transport properties, and electrochemistry of localized high-concentration electrolytes?	31
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	31
Erratum: “Quantum corrections to the kinetic energy and the ab initio -based prediction of the thermodynamic properties and vapor–liquid equilibria of hy	31
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	30
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	30
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	30
Modeling the impact of drug-nanocarriers in lipid membranes	30
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	30
The prediction of dynamical quantities in granular avalanches based on graph neural networks	30
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	30
Pathway-specific nonlinear vibrational action spectroscopy with mixed frequency-time domain pulse shaping	30
Numerically stable resonating Hartree–Fock	30
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	30
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	30
How short-range adhesion slows down crack closure and contact formation	30
Performance of a Brownian information engine through potential profiling: Optimum output requisites, heating-to-refrigeration transition, and their re-entrance	30
Coarse-grained torsional potential of polypeptide backbone by fragment molecular orbital method: Dependence on coarse-graining scheme	30
Spectroscopic and lifetime measurements of C2 in the 33Πg and 43Πg states	30
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	29
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	29
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	29
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	29
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	29
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	29
Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer model	29
Percolation in binary mixtures of linkers and particles: Chaining vs branching	29
Efficient and scalable electrostatics via spherical grids and treecode summation	28
From ab initio to continuum: Linking multiple scales using deep-learned forces	28
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	28
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	28
Effects of carbon concentration on the local atomic structure of amorphous GST	28
Wavelength-dependent intramolecular singlet fission through an excimer-like intermediate	28
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	28
Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	28
Herman–Kluk-like semi-classical initial-value representation for Boltzmann operator	28
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	28
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	27
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	27
Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	27
Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations	27
Guidance on surface cyclization reactions through coordination structures	27
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	27
Quantum dynamics at conical intersections in solution. II. Multiconfigurational wavefunction dynamics at finite temperature	27
An automated QM/MM average protein electrostatic configuration approach for flavoproteins: APEC-F 2.0	27
On the estimation of center of mass in periodic systems	27

BAD-NEUS: Rapidly converging trajectory stratification	27
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	27
Theoretical investigation of distal charge separation in a perylenediimide trimer	27
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	27
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	27
Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach	27
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	26
Viscosity of polymer melts using non-affine theory based on vibrational modes	26
Toward an extreme-scale electronic structure system	26
Superelastic heating in Treanor–Gordiets plasmas: A unified analytic closure	26
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	26
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations	26
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	26
Glycerol and propylene glycol nucleation in a laminar flow diffusion chamber	26
MDiGest: A Python package for describing allostery from molecular dynamics simulations	26
Quantum dynamics of C7N− and C10H− anions in collision with H2 at interstellar medium conditions	26
The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle	26
Virial equation of state as a new frontier for computational chemistry	26
Statistical adiabatic channel model for termolecular reactions	26
Computational study of bacterial chromosome organization by H-NS-mediated cross-linking and molecular crowding	26
Non-equilibrium relaxation in water no man’s land	26
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	26
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods	26
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	26
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	25
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes	25
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	25
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	25
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	25
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	25
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	25
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	25
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	25
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	25
Dynamics of the spin-boson model: The effect of bath initial conditions	25
A “moment-conserving” reformulation of GW theory	25
Quantum metrology of pump–probe spectroscopy	25
Rotational excitation of AlCl induced by H2 collisions	25
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	25
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	25
Influence of temperature and crack-tip speed on crack propagation in elastic solids	25
Explicit core-hole single-particle methods for L- and M-edge x-ray absorption and electron energy-loss spectra	24
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	24
A bond swap algorithm for simulating dynamically crosslinked polymers	24
Global machine learning potentials for molecular crystals	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
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	24
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	24
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	24
A new generation of effective core potentials: Selected lanthanides and heavy elements	24
Two-mode Floquet fewest switches surface hopping for nonadiabatic dynamics driven by two-frequency laser fields	24
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	24
Sequence-controlled chiral induced spin selectivity effect in ds-DNA	24
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	24
How simple can you go? An off-the-shelf transformer approach to molecular dynamics	24
Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms	24
QCManyBody: A flexible implementation of the many-body expansion	24
Collision-induced fragmentation of the EMI-BF4 propellant in electrospray thrusters: Ab initio molecular dynamics simulations	24
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	24
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	24
Self-assembled hemimicelles of perfluoroalkylalkanes: How chain length, shape, and dipole determine internal structure. A new (geometrical + electrostatic) model	24
Theoretical quantum design of pump-laser pulses for generating helical photon-dressed states	24
Shear induced tuning and memory effects in colloidal gels of rods and spheres	24
Exotic Harmonium model: Exploring correlation effects of attractive Coulomb interaction	24
Porous ices with ultralow-density assembled from water polyhedral cages and ice nanotubes	24
Hypergraph-based models of random chemical reaction networks: Conservation laws, connectivity, and percolation	24
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	24
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks	24
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics	24
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	24
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	24
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms	24
Conductivity of concentrated salt solutions	24
Replicated liquid theory in 1 + ∞ dimensions	24
Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy: A critical re-assessment	23
Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR	23
Theory of capillary-induced self-coacervation in zwitterionic polymer solutions	23
Effect of surfactants on the elasticity of the liquid–liquid interface	23
A new interaction potential for Cl−, Li+, Na+, and Ca+2 in methanol solutions using the scaled charges concept	23
Theoretical study of the saturation and nature of the hydrogen bonds to gold	23
Numerical study of pure rotational fs/ps CARS coherence beating at high pressure and for multi-species rotation-vibration non-equilibrium thermometry	23
Indirect learning and physically guided validation of interatomic potential models	23
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	23
Penetration of surface effects on structural relaxation and particle hops in glassy films	23
Unified description for the temperature dependence of mobility in liquids	23
Orientational effects in the polarized absorption spectra of molecular aggregates	23
On delicate balance between formation and decay of tetracyanoethylene molecular anion triggered by resonance electron attachment	23
Alignment of fibrous J-aggregates and the resulting macroscopic optical anisotropy observed in static solution	23
The mechanics of nucleation and growth and the surface tensions of active matter	23
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	23
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations	23
A double-U approach to more accurate metal adsorption energies on ceria	23
Erratum: “Potential energy surface of triplet N2O2” [J. Chem. Phys. 144, 024310 (2016)]	23
Enhancing search efficiency through diffusive echo	23
The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation	23