Journal of Chemical Physics

Article	Citations
Classifying destructive quantum interference in molecular junctions: Toward molecular quantum rulers	1267
Antisymmetry rules of response properties in certain chemical spaces	306
MDiGest: A Python package for describing allostery from molecular dynamics simulations	259
Modeling the impact of drug-nanocarriers in lipid membranes	226
Effect of confinement on the dynamics of 1-propanol and other monohydroxy alcohols	206
Accurate molecular orientation at interfaces determined by multimode polarization-dependent heterodyne-detected sum-frequency generation spectroscopy via multidimensional orientational distribution fu	150
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	129
Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory	105
Conductivity of concentrated salt solutions	86
Energy transduction in complex networks with multiple resources: The chemistry paradigm	84
Systematic control of collective variables learned from variational autoencoders	77
Epitaxial growth of monolayer white phosphorus on Cd(0001)	76
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	74
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	72
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	72
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	71
Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	70
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	67
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	64
Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	63
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	61
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	61
De-wetting of evaporating drops on regular patterns of triangular posts	61
Statistical theory of fluids confined in quenched disordered porous media	59
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	58

The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	57
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	57
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	57
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	56
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	56
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	55
A variable time step self-consistent mean field DSMC model for three-dimensional environments	55
Three-body potential energy surface for para-hydrogen	54
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms	54
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables	51
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution	50
Controlling morphology in hybrid isotropic/patchy particle assemblies	49
Electronic excitations through the prism of mean-field decomposition techniques	49
Sedimentation path theory for mass-polydisperse colloidal systems	48
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	47
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	47
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	46
Relative energies without electronic perturbations via alchemical integral transform	46
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	46
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	45
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	45
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	45
Dynamically and structurally heterogeneous 1-propanol/water mixtures	44
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	44
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	44
Thixotropy and rheological hysteresis in blood flow	43
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	43
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	42
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	42
How short-range adhesion slows down crack closure and contact formation	42
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	42
Disorder of excitons and trions in monolayer MoSe2	41
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	41
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	41
Fano plasmonics goes nonlinear	41
Observation of a four-spin solid effect	41
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	40
Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	40
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	40
Understanding chemical enhancements of surface-enhanced Raman scattering using a Raman bond model for extended systems	39
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	39
Orientation and dynamics of water molecules in beryl	39
A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates	39
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	39
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	38
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	38
Publisher’s Note: “Does the composition in PtGe clusters play any role in fighting CO poisoning?” [J. Chem. Phys. 156, 174301 (2022)]	38
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	38
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges	38
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	38

Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	37
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	37
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	37
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	36
The prediction of dynamical quantities in granular avalanches based on graph neural networks	36
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	36
Stochastic chemical kinetics of cell fate decision systems: From single cells to populations and back	36
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	36
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	36
Resonant Auger decay of iodobenzene below the I 4d edge	36
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	36
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering	35
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	35
Beyond single crystals: Imaging rubrene polymorphism across crystalline batches through lattice phonon Raman microscopy	35
High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential	35
Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water	35
Electronic spectra of positively charged carbon clusters—C2n+ (n = 6–14)	35
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	35
Nanoscopic study on carvone-terpene based natural deep eutectic solvents	34
How oxygen passivates polycrystalline nickel surfaces	34
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”	34
Layering and capillary waves in the structure factor of liquid surfaces	34
The dynamics of CO production from the photolysis of acetone across the whole S1 ← S absorption spectrum: Roaming and triple fragmentation pathways	34
Polyelectrolyte complexation of two oppositely charged symmetric polymers: A minimal theory	34
Hydrodynamic effects on the energy transfer from dipoles to metal slab	34
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	33
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations	33
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	33
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	32
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	32
On the estimation of center of mass in periodic systems	32
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	32
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	32
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	32
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	32
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach	32
Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	31
Guidance on surface cyclization reactions through coordination structures	31
Statistical adiabatic channel model for termolecular reactions	31
40 Years of colloidal nanocrystals in JCP	31
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	30
A bond swap algorithm for simulating dynamically crosslinked polymers	30
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	30
Markov-chain sampling for long-range systems without evaluating the energy	30
BAD-NEUS: Rapidly converging trajectory stratification	30
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	29
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	29
Effects of carbon concentration on the local atomic structure of amorphous GST	29
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	29
A new generation of effective core potentials: Selected lanthanides and heavy elements	29
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	29
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	29
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	29
Influence of temperature and crack-tip speed on crack propagation in elastic solids	29
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	28
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	28
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	28
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	28
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	28
Nonlinear optical spectroscopy of open quantum systems	28
Higher-order transition state approximation	28
Solving the Schrödinger equation using program synthesis	28
Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection	28
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	28
Distinct electrostatic frequency tuning rates for amide I and amide I′ vibrations	28
Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	27
Multicomponent MP4 and the inclusion of triple excitations in multicomponent many-body methods	27
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model	27
Temperature-controlled focusing of Brownian particles in a channel	27
Viscosity of polymer melts using non-affine theory based on vibrational modes	27
State-selective exciton–plasmon interplay in a hybrid WSe2/CuFeS2 nanosystem	27
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	27
Fluorographene with impurities as a biomimetic light-harvesting medium	27
Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation	27
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	27
Piecewise interaction picture density matrix quantum Monte Carlo	27
Measuring the carrier diffusion length in quantum dot films using graphene as photocarrier density probe	27
Isotope effects on the structural transformation and relaxation of deeply supercooled water	27
Percolation in binary mixtures of linkers and particles: Chaining vs branching	27
Efficient and scalable electrostatics via spherical grids and treecode summation	27

Cis- and trans-binding influences in [NUO·(N2)n]+	27
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	26
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	26
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	26
Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations	26
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	26
Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	26
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	26
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	26
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	26
QCManyBody: A flexible implementation of the many-body expansion	26
Environment-limited transfer of angular momentum in Bose liquids	26
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	26
Theoretical investigation of distal charge separation in a perylenediimide trimer	26
Nonadiabatic instanton rate theory beyond the golden-rule limit	26
Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries	26
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	26
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	26
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	26
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	26
Exotic Harmonium model: Exploring correlation effects of attractive Coulomb interaction	26
Excitation wavelength-dependent photoluminescence decay of single quantum dots near plasmonic gold nanoparticles	26
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	26
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	25
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	25
Plasmonically enhanced electrochemistry boosted by nonaqueous solvent	25
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	25
Indirect learning and physically guided validation of interatomic potential models	25
Geometric approach to nonequilibrium hasty shortcuts	25
Performance of a Brownian information engine through potential profiling: Optimum output requisites, heating-to-refrigeration transition, and their re-entrance	25
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	25
Multiparticle collision dynamics for ferrofluids	25
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	25
Shear induced tuning and memory effects in colloidal gels of rods and spheres	25
Molecular rotors to probe the local viscosity of a polymer glass	25
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	25
Dynamics of the spin-boson model: The effect of bath initial conditions	25
Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions	24
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	24
The mechanics of nucleation and growth and the surface tensions of active matter	24
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	24
From ab initio to continuum: Linking multiple scales using deep-learned forces	24
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	24
Virial equation of state as a new frontier for computational chemistry	24
Ab initio simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore	24
Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR	24
Constructing and representing exchange–correlation holes through artificial neural networks	24
Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization	24
Moving boundary truncated grid method for electronic nonadiabatic dynamics	24
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	24
Toward an extreme-scale electronic structure system	24
Modeling lipid–protein interactions for coarse-grained lipid and Cα protein models	24
Static and dynamic Bethe–Salpeter equations in the T-matrix approximation	24
Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy: A critical re-assessment	24
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding	23
Computational spectroscopy of complex systems	23
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	23
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods	23
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	23
Thermophysical properties of water using reactive force fields	23
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	23
Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms	23
Numerically stable resonating Hartree–Fock	23
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations	23
Explicit core-hole single-particle methods for L- and M-edge x-ray absorption and electron energy-loss spectra	23
Molecular modeling and simulation of aqueous solutions of alkali nitrates	23
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	23
Global machine learning potentials for molecular crystals	23
Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer model	22
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?	22
Inter-particle adhesion induced strong mechanical memory in a dense granular suspension	22
Spectroscopic characterization of singlet–triplet doorway states of aluminum monofluoride	22
Analytical approach to chiral active systems: Suppressed phase separation of interacting Brownian circle swimmers	22
Designing 3D multicomponent self-assembling systems with signal-passing building blocks	22
A fully quantum-mechanical treatment for kaolinite	22
Observing nucleation and crystallization of rock salt LiF from molten state through molecular dynamics simulations with refined machine-learned force field	22
Resolving the interlayer distance of cationic pyrene clusters embedded in superfluid helium droplets using electron diffraction	22
Clock transitions guard against spin decoherence in singlet fission	22
A comparative study of structural, electronic, and optical properties of thiolated gold clusters with icosahedral vs face-centered cubic cores	22
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	22
AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies	22
Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems	22
A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory	22
Positive and negative signal and line shape in stimulated Raman spectroscopy: Resonance femtosecond Raman spectra of diphenylbutadiene	22
Chemical interactions in active droplets	22
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks	22
Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces	22
Super-resolved Raman microscopy using random structured light illumination: Concept and feasibility	22
A “moment-conserving” reformulation of GW theory	22
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	22
A chemical reaction network implementation of a Maxwell demon	22
Robust relativistic many-body Green’s function based approaches for assessing core ionized and excited states	22
Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces	22
Autoionization from the plasmon resonance in isolated 1-cyanonaphthalene	22
The water cavitation line as predicted by the TIP4P/2005 model	22