Journal of Chemical Physics

Article	Citations
Classifying destructive quantum interference in molecular junctions: Toward molecular quantum rulers	1070
Antisymmetry rules of response properties in certain chemical spaces	890
Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory	285
Energy transduction in complex networks with multiple resources: The chemistry paradigm	248
Conductivity of concentrated salt solutions	211
Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries	186
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	144
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	109
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	103
Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	80
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	80
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	74
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	72
Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	71
Dynamics of the spin-boson model: The effect of bath initial conditions	71
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	70
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	69
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	68
De-wetting of evaporating drops on regular patterns of triangular posts	63
Statistical theory of fluids confined in quenched disordered porous media	62
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	61
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	61
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	60
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	59
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	59

Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	58
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	57
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	57
Clock transitions guard against spin decoherence in singlet fission	56
A variable time step self-consistent mean field DSMC model for three-dimensional environments	56
Constructing and representing exchange–correlation holes through artificial neural networks	54
Three-body potential energy surface for para-hydrogen	53
Thermophysical properties of water using reactive force fields	52
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms	51
Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions	51
Super-resolved Raman microscopy using random structured light illumination: Concept and feasibility	51
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables	51
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution	50
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	50
Electronic excitations through the prism of mean-field decomposition techniques	50
Controlling morphology in hybrid isotropic/patchy particle assemblies	49
Tuning the interfacial stoichiometry of InP core and InP/ZnSe core/shell quantum dots	48
Sedimentation path theory for mass-polydisperse colloidal systems	47
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	47
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	46
Relative energies without electronic perturbations via alchemical integral transform	46
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	46
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	46
Virial equation of state as a new frontier for computational chemistry	45
Toward an extreme-scale electronic structure system	44
From ab initio to continuum: Linking multiple scales using deep-learned forces	44
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	43
Molecular modeling and simulation of aqueous solutions of alkali nitrates	43
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	43
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	42
The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle	42
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	42
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	41
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	41
Dynamically and structurally heterogeneous 1-propanol/water mixtures	41
Multiparticle collision dynamics for ferrofluids	40
Thixotropy and rheological hysteresis in blood flow	40
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	39
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	39
How short-range adhesion slows down crack closure and contact formation	39
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	39
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	39
Observation of a four-spin solid effect	38
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	38
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	38
Fano plasmonics goes nonlinear	38
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations	38
Disorder of excitons and trions in monolayer MoSe2	38
The water cavitation line as predicted by the TIP4P/2005 model	37
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	37

Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	37
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	37
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	37
Understanding chemical enhancements of surface-enhanced Raman scattering using a Raman bond model for extended systems	36
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	36
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	36
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges	36
Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR	36
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	36
A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates	36
Orientation and dynamics of water molecules in beryl	36
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	36
Publisher’s Note: “Does the composition in PtGe clusters play any role in fighting CO poisoning?” [J. Chem. Phys. 156, 174301 (2022)]	35
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	35
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	35
Indirect learning and physically guided validation of interatomic potential models	35
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	35
A “moment-conserving” reformulation of GW theory	35
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	35
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	34
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	34
Geometric approach to nonequilibrium hasty shortcuts	34
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	34
Stochastic chemical kinetics of cell fate decision systems: From single cells to populations and back	34
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	34
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods	34
Sequence-controlled chiral induced spin selectivity effect in ds-DNA	34
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	34
Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm	34
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	33
Resonant Auger decay of iodobenzene below the I 4d edge	33
Beyond single crystals: Imaging rubrene polymorphism across crystalline batches through lattice phonon Raman microscopy	32
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	32
Global machine learning potentials for molecular crystals	32
Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water	32
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	32
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	32
Excitation wavelength-dependent photoluminescence decay of single quantum dots near plasmonic gold nanoparticles	32
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	32
The prediction of dynamical quantities in granular avalanches based on graph neural networks	32
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering	31
Hydrodynamic effects on the energy transfer from dipoles to metal slab	31
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	31
Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in α-RDX	31
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	31
Electronic spectra of positively charged carbon clusters—C2n+ (n = 6–14)	31
High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential	31
How oxygen passivates polycrystalline nickel surfaces	30
Layering and capillary waves in the structure factor of liquid surfaces	30
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?	29
Polyelectrolyte complexation of two oppositely charged symmetric polymers: A minimal theory	29
Nanoscopic study on carvone-terpene based natural deep eutectic solvents	29
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations	29
Optical response of laser-driven charge-transfer complex described by Holstein–Hubbard model coupled to heat baths: Hierarchical equations of motion approach	29
A comparative study of structural, electronic, and optical properties of thiolated gold clusters with icosahedral vs face-centered cubic cores	29
The dynamics of CO production from the photolysis of acetone across the whole S1 ← S absorption spectrum: Roaming and triple fragmentation pathways	29
Time-resolved thermal lens investigation of glassy dynamics in supercooled liquids: Theory and experiments	29
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”	29
Performance of a Brownian information engine through potential profiling: Optimum output requisites, heating-to-refrigeration transition, and their re-entrance	28
Comment on “Thermodiffusion: The physico-chemical mechanics view” [J. Chem. Phys. 154, 024112 (2021)]	28
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	28
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	28
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	28
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	28
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	28
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	28
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	28
40 Years of colloidal nanocrystals in JCP	27
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	27
Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	27
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	27
On the estimation of center of mass in periodic systems	27
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	27
Guidance on surface cyclization reactions through coordination structures	27
Statistical adiabatic channel model for termolecular reactions	27
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics	27
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach	27
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	27
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	27
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	27

Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	26
Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection	26
A new generation of effective core potentials: Selected lanthanides and heavy elements	26
Markov-chain sampling for long-range systems without evaluating the energy	26
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	26
Effects of carbon concentration on the local atomic structure of amorphous GST	26
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	26
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	26
BAD-NEUS: Rapidly converging trajectory stratification	26
A bond swap algorithm for simulating dynamically crosslinked polymers	26
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks	26
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	26
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	26
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	26
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	26
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	26
Influence of temperature and crack-tip speed on crack propagation in elastic solids	26
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	26
Nonlinear optical spectroscopy of open quantum systems	25
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	25
Accurate molecular orientation at interfaces determined by multimode polarization-dependent heterodyne-detected sum-frequency generation spectroscopy via multidimensional orientational distribution fu	25
Solving the Schrödinger equation using program synthesis	25
Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	25
Higher-order transition state approximation	25
Collapse transition of a heterogeneous polymer in a crowded medium	25
Distinct electrostatic frequency tuning rates for amide I and amide I′ vibrations	25
Resolving the interlayer distance of cationic pyrene clusters embedded in superfluid helium droplets using electron diffraction	25
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	25
Ab initio simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore	25
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	25
Plasmonically enhanced electrochemistry boosted by nonaqueous solvent	25
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	25
Fluorographene with impurities as a biomimetic light-harvesting medium	25
Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization	25
Efficient and scalable electrostatics via spherical grids and treecode summation	24
Cis- and trans-binding influences in [NUO·(N2)n]+	24
Isotope effects on the structural transformation and relaxation of deeply supercooled water	24
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding	24
Measuring the carrier diffusion length in quantum dot films using graphene as photocarrier density probe	24
Moving boundary truncated grid method for electronic nonadiabatic dynamics	24
Percolation in binary mixtures of linkers and particles: Chaining vs branching	24
Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation	24
Viscosity of polymer melts using non-affine theory based on vibrational modes	24
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	24
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	24
State-selective exciton–plasmon interplay in a hybrid WSe2/CuFeS2 nanosystem	24
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model	24
Static and dynamic Bethe–Salpeter equations in the T-matrix approximation	24
Numerically stable resonating Hartree–Fock	24
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	24
Molecular rotors to probe the local viscosity of a polymer glass	24
Multicomponent MP4 and the inclusion of triple excitations in multicomponent many-body methods	24
Piecewise interaction picture density matrix quantum Monte Carlo	24
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	24
Temperature-controlled focusing of Brownian particles in a channel	24
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	23
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	23
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	23
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	23
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	23
Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations	23
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	23
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	23
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	23
Environment-limited transfer of angular momentum in Bose liquids	23
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	23
QCManyBody: A flexible implementation of the many-body expansion	23
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	23
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	23
Adaptive Brownian Dynamics	22
Effect of confinement on the dynamics of 1-propanol and other monohydroxy alcohols	22
MDiGest: A Python package for describing allostery from molecular dynamics simulations	22
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	22
Epitaxial growth of monolayer white phosphorus on Cd(0001)	22
Monte Carlo simulations for free energies of hydration: Past to present	22
Penetration of surface effects on structural relaxation and particle hops in glassy films	22
AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies	22
Chemical interactions in active droplets	22
Shear induced tuning and memory effects in colloidal gels of rods and spheres	22
Computational spectroscopy of complex systems	22
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	22
Systematic control of collective variables learned from variational autoencoders	22
NEXAFS spectroscopy of alkylated benzothienobenzothiophene thin films at the carbon and sulfur K-edges	22
Raman spectroscopy and photoluminescence study of PN junction p-graphene/n-GaAs	22
Convolutional neural network approach to ion Coulomb crystal image analysis	22
Split electrons in partition density functional theory	22
Machine learning approach toward quantum error mitigation for accurate molecular energetics	22
Modeling lipid–protein interactions for coarse-grained lipid and Cα protein models	22
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	22
Theoretical investigation of distal charge separation in a perylenediimide trimer	22
Modeling the impact of drug-nanocarriers in lipid membranes	22
Autoionization from the plasmon resonance in isolated 1-cyanonaphthalene	22
High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction	22
Gravitational effect on the equilibrium contact angles of sessile droplets: Theory and simulations	22
Erratum: “Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green’s function implementation” [J. Chem. Phys. 151, 224112 (2019)]	22