Journal of Chemical Physics

Article	Citations
Molecular rotors to probe the local viscosity of a polymer glass	834
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	712
A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates	235
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	207
QCManyBody: A flexible implementation of the many-body expansion	184
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	153
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	130
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	127
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	95
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	93
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	72
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	70
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	69
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	69
LayerPCM: An implicit scheme for dielectric screening from layered substrates	67
Kinetic energy released in the vibrational autodetachment of sulfur hexafluoride anion	67
Moving boundary truncated grid method for electronic nonadiabatic dynamics	66
Formation free energy of an i-mer at spinodal	66
Strain induced crystallization of polymers at and above the crystallization temperature by coarse-grained simulations	66
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”	65
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	62
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	60
Multiparticle collision dynamics for ferrofluids	59
Disorder of excitons and trions in monolayer MoSe2	58
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	57

Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	56
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	55
Guidance on surface cyclization reactions through coordination structures	55
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	52
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	52
A new generation of effective core potentials: Selected lanthanides and heavy elements	52
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	51
Dynamically and structurally heterogeneous 1-propanol/water mixtures	51
Resonant Auger decay of iodobenzene below the I 4d edge	51
BAD-NEUS: Rapidly converging trajectory stratification	49
Publisher’s Note: “Does the composition in PtGe clusters play any role in fighting CO poisoning?” [J. Chem. Phys. 156, 174301 (2022)]	49
Nanoscopic study on carvone-terpene based natural deep eutectic solvents	49
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	48
Constructing and representing exchange–correlation holes through artificial neural networks	47
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	46
Markov-chain sampling for long-range systems without evaluating the energy	46
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges	46
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables	45
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	45
Plasmonically enhanced electrochemistry boosted by nonaqueous solvent	45
Relative energies without electronic perturbations via alchemical integral transform	45
Controlling morphology in hybrid isotropic/patchy particle assemblies	44
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	44
From ab initio to continuum: Linking multiple scales using deep-learned forces	44
Measuring the carrier diffusion length in quantum dot films using graphene as photocarrier density probe	44
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	43
Statistical theory of fluids confined in quenched disordered porous media	43
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering	43
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	43
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	43
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	41
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	41
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	41
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	41
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	41
Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	40
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	40
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	40
Electronic excitations through the prism of mean-field decomposition techniques	39
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	39
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	39
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	39
Inelastic neutron scattering analysis with time-dependent Gaussian-field models	39
Resolving the interlayer distance of cationic pyrene clusters embedded in superfluid helium droplets using electron diffraction	39
The dynamics of CO production from the photolysis of acetone across the whole S1 ← S absorption spectrum: Roaming and triple fragmentation pathways	38
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	38
Collapse transition of a heterogeneous polymer in a crowded medium	38
Optical response of laser-driven charge-transfer complex described by Holstein–Hubbard model coupled to heat baths: Hierarchical equations of motion approach	37
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	37
Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization	37

Tuning the interfacial stoichiometry of InP core and InP/ZnSe core/shell quantum dots	37
Systematic control of collective variables learned from variational autoencoders	37
Temperature-controlled focusing of Brownian particles in a channel	37
The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle	36
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	35
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	35
Comment on “Thermodiffusion: The physico-chemical mechanics view” [J. Chem. Phys. 154, 024112 (2021)]	35
Hydrodynamic effects on the energy transfer from dipoles to metal slab	35
A comparative study of structural, electronic, and optical properties of thiolated gold clusters with icosahedral vs face-centered cubic cores	35
State-selective exciton–plasmon interplay in a hybrid WSe2/CuFeS2 nanosystem	35
Higher-order transition state approximation	35
How oxygen passivates polycrystalline nickel surfaces	35
Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water	34
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations	34
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	34
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	34
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	34
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	34
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	34
Fluorographene with impurities as a biomimetic light-harvesting medium	33
Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation	33
Solving the Schrödinger equation using program synthesis	33
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	33
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	33
Thixotropy and rheological hysteresis in blood flow	33
Distinct electrostatic frequency tuning rates for amide I and amide I′ vibrations	33
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	33
Conservation laws in coupled cluster dynamics at finite temperature	33
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	33
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	33
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	32
Numerically stable resonating Hartree–Fock	32
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	32
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	32
Requirements for an accurate dispersion-corrected density functional	32
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	32
Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	32
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	32
Theoretical investigation of distal charge separation in a perylenediimide trimer	31
Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in α-RDX	31
Clock transitions guard against spin decoherence in singlet fission	31
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	31
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	31
Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	31
Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	31
Virial equation of state as a new frontier for computational chemistry	31
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	30
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?	30
Understanding chemical enhancements of surface-enhanced Raman scattering using a Raman bond model for extended systems	30
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	30
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	30
Effect of confinement on the dynamics of 1-propanol and other monohydroxy alcohols	30
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	30
Three-body potential energy surface for para-hydrogen	29
Excitation wavelength-dependent photoluminescence decay of single quantum dots near plasmonic gold nanoparticles	29
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	29
Multicomponent MP4 and the inclusion of triple excitations in multicomponent many-body methods	29
High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential	29
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model	29
A bond swap algorithm for simulating dynamically crosslinked polymers	29
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	29
Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach	28
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	28
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	28
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	28
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	28
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	28
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	28
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	28
The prediction of dynamical quantities in granular avalanches based on graph neural networks	28
Shear induced tuning and memory effects in colloidal gels of rods and spheres	27
Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm	27
Fano plasmonics goes nonlinear	27
Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	27
Thermophysical properties of water using reactive force fields	27
A variable time step self-consistent mean field DSMC model for three-dimensional environments	27
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	27
Sequence-controlled chiral induced spin selectivity effect in ds-DNA	27
Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions	27
Static and dynamic Bethe–Salpeter equations in the T-matrix approximation	27

Observation of a four-spin solid effect	27
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution	27
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	27
Electronic spectra of positively charged carbon clusters—C2n+ (n = 6–14)	27
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	27
Cis- and trans-binding influences in [NUO·(N2)n]+	27
stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery	27
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics	27
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	26
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	26
Piecewise interaction picture density matrix quantum Monte Carlo	26
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	26
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	26
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	26
Ab initio simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore	26
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods	26
On the estimation of center of mass in periodic systems	26
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	26
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	25
Dynamics of the spin-boson model: The effect of bath initial conditions	25
Vapor–liquid equilibrium of water with the MB-pol many-body potential	25
Nonadiabatic instanton rate theory beyond the golden-rule limit	25
Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR	25
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	25
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	25
Polyelectrolyte complexation of two oppositely charged symmetric polymers: A minimal theory	25
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	25
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	25
A “moment-conserving” reformulation of GW theory	25
MDiGest: A Python package for describing allostery from molecular dynamics simulations	25
Geometric approach to nonequilibrium hasty shortcuts	25
Accurate molecular orientation at interfaces determined by multimode polarization-dependent heterodyne-detected sum-frequency generation spectroscopy via multidimensional orientational distribution fu	25
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	25
De-wetting of evaporating drops on regular patterns of triangular posts	25
Indirect learning and physically guided validation of interatomic potential models	25
Sedimentation path theory for mass-polydisperse colloidal systems	25
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	24
Molecular modeling and simulation of aqueous solutions of alkali nitrates	24
Percolation in binary mixtures of linkers and particles: Chaining vs branching	24
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	24
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	24
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	24
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	24
Isotope effects on the structural transformation and relaxation of deeply supercooled water	24
How short-range adhesion slows down crack closure and contact formation	24
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks	24
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms	24
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	24
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	24
Layering and capillary waves in the structure factor of liquid surfaces	24
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	24
Influence of temperature and crack-tip speed on crack propagation in elastic solids	24
Orientation and dynamics of water molecules in beryl	24
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	24
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	24
Effects of carbon concentration on the local atomic structure of amorphous GST	23
Global machine learning potentials for molecular crystals	23
The synthesis and characterization of a new diphosphine-protected gold hydride nanocluster	23
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	23
Nonlinear optical spectroscopy of open quantum systems	23
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	23
A sum-frequency generation vibrational spectroscopy studies on buried liquid/liquid interfaces of CCl4/[Cnmim][TFSA] (n = 4 and 8) hydrophobic ionic liquids	23
Nanoscale self-assembly and water retention properties of silk fibroin–riboflavin hydrogel	23
Toward an extreme-scale electronic structure system	23
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	23
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations	23
Statistical adiabatic channel model for termolecular reactions	23
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	23
Stochastic chemical kinetics of cell fate decision systems: From single cells to populations and back	23
Computational spectroscopy of complex systems	23
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	23
The water cavitation line as predicted by the TIP4P/2005 model	23
Modeling lipid–protein interactions for coarse-grained lipid and Cα protein models	23
Time-resolved thermal lens investigation of glassy dynamics in supercooled liquids: Theory and experiments	23
Super-resolved Raman microscopy using random structured light illumination: Concept and feasibility	23
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	23
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	23
Environment-limited transfer of angular momentum in Bose liquids	23
A new interaction potential for Cl−, Li+, Na+, and Ca+2 in methanol solutions using the scaled charges concept	23
Beyond single crystals: Imaging rubrene polymorphism across crystalline batches through lattice phonon Raman microscopy	23
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding	23
Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom	22
Studying the first order hyperpolarizability spectra in chalcone-based derivatives and the relation with one- and two-photon absorption transitions	22
Using a basis of products of contracted intra-molecular and contracted inter-molecular functions to compute the rovibrational spectrum of H2O–HF	22
Silver nanostructure-modified graphite electrode for in-operando SERRS investigation of iron porphyrins during high-potential electrocatalysis	22
Inter-particle adhesion induced strong mechanical memory in a dense granular suspension	22
Complete-active-space extended Koopmans theorem method	22
Neotype kuramite optoelectronic memristor for bio-synaptic plasticity simulations	22
How accurate are lattice models with Gaussian energy disorder in describing charge-carrier transport and reactions in amorphous organic semiconductors?	22
Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fitting	22
A fully quantum-mechanical treatment for kaolinite	22
Can molecular dynamics be used to simulate biomolecular recognition?	22
Reversible solvent interactions with UiO-67 metal–organic frameworks	22
Active polymer behavior in two dimensions: A comparative analysis of tangential and push–pull models	22
Modulus alteration of thin polystyrene films by their neighboring PDMS: Soft and hard confinement	22