Journal of Chemical Physics

Article	Citations
Molecular rotors to probe the local viscosity of a polymer glass	812
ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals	562
A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates	220
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	191
Sequence-controlled chiral induced spin selectivity effect in ds-DNA	167
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	151
QCManyBody: A flexible implementation of the many-body expansion	119
Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts	110
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system	97
Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls	89
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	84
Erratum: “Conductance of concentrated electrolytes: Multivalency and the Wien effect” [J. Chem. Phys. 157, 154502 (2022)]	68
Theoretical study of kinetic arrest, shear elastic modulus, and yielding in simple biphasic colloidal mixtures	68
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction	66
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides	66
LayerPCM: An implicit scheme for dielectric screening from layered substrates	66
Computational determination of the S1(Ã1A″) absorption spectra of HONO and DONO using full-dimensional neural network potential energy surfaces	66
Kinetic energy released in the vibrational autodetachment of sulfur hexafluoride anion	64
Formation free energy of an i-mer at spinodal	62
Moving boundary truncated grid method for electronic nonadiabatic dynamics	61
Strain induced crystallization of polymers at and above the crystallization temperature by coarse-grained simulations	60
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	59
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	58
Indirect learning and physically guided validation of interatomic potential models	57
Modeling lipid–protein interactions for coarse-grained lipid and Cα protein models	56

Super-resolved Raman microscopy using random structured light illumination: Concept and feasibility	56
Quantifying carrier density in monolayer MoS2 by optical spectroscopy	55
Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach	55
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”	55
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	53
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	50
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	49
Disorder of excitons and trions in monolayer MoSe2	48
Fano plasmonics goes nonlinear	48
Multiparticle collision dynamics for ferrofluids	48
Structural and electrical characterization of self-assembled Sb4 molecules on metal surfaces	47
Brownian dynamics simulation of the structural evolution in monodisperse hard-sphere suspensions during drying and sedimentation processes	47
Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy	46
Guidance on surface cyclization reactions through coordination structures	46
Non-covalent interactions in conjugated polymer blends: Insights into the stability of PVC/PM6 and CPE/PM6 systems	46
A new generation of effective core potentials: Selected lanthanides and heavy elements	45
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning	45
Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules	45
Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional	44
Resonant Auger decay of iodobenzene below the I 4d edge	44
Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion	44
Dynamically and structurally heterogeneous 1-propanol/water mixtures	43
Nanoscopic study on carvone-terpene based natural deep eutectic solvents	43
BAD-NEUS: Rapidly converging trajectory stratification	43
Constructing and representing exchange–correlation holes through artificial neural networks	42
Stochastic chemical kinetics of cell fate decision systems: From single cells to populations and back	42
Manifestations of the structural origin of supercooled water’s anomalies in the heterogeneous relaxation on the potential energy landscape	42
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	42
Markov-chain sampling for long-range systems without evaluating the energy	42
Publisher’s Note: “Does the composition in PtGe clusters play any role in fighting CO poisoning?” [J. Chem. Phys. 156, 174301 (2022)]	42
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges	41
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	41
Relative energies without electronic perturbations via alchemical integral transform	40
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables	40
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach	40
Measuring the carrier diffusion length in quantum dot films using graphene as photocarrier density probe	39
Plasmonically enhanced electrochemistry boosted by nonaqueous solvent	39
A [3]-catenane non-autonomous molecular motor model: Geometric phase, no-pumping theorem, and energy transduction	39
Beyond single crystals: Imaging rubrene polymorphism across crystalline batches through lattice phonon Raman microscopy	39
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations	38
Correlation between macroscopic and microscopic relaxation dynamics of water: Evidence for two liquid forms	38
Controlling morphology in hybrid isotropic/patchy particle assemblies	38
Temperature dependent single-chain structure of poly[3-(acrylamidopropyl-dimethyl-ammonium) propyl-1-sulfonate] via small-angle neutron scattering	38
From ab initio to continuum: Linking multiple scales using deep-learned forces	38
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	37
Beyond simple self-healing: How anisotropic nanogels adapt their shape to their environment	37
Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor	37
The prediction of dynamical quantities in granular avalanches based on graph neural networks	37
Statistical theory of fluids confined in quenched disordered porous media	37
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	36

Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	36
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	36
Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR	36
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms	36
Direct measurement of repulsive and attractive pair potentials using pairs of optical traps	35
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes	35
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	35
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	35
De-wetting of evaporating drops on regular patterns of triangular posts	34
Sedimentation path theory for mass-polydisperse colloidal systems	34
Statistical adiabatic channel model for termolecular reactions	34
Energy-based clustering: Fast and robust clustering of data with known likelihood functions	34
Cis- and trans-binding influences in [NUO·(N2)n]+	34
How short-range adhesion slows down crack closure and contact formation	34
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	34
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles	34
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	33
Dynamic annealing assisted near-surface structural and bond stabilization in high-temperature low-energy N2+ implanted diamond	33
Resolving the interlayer distance of cationic pyrene clusters embedded in superfluid helium droplets using electron diffraction	33
Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field	33
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	33
Effects of C–H stretching excitation on the dynamics of the O(1D) + CHD3 → OH/OD + CD3/CHD2 reaction	33
Inelastic neutron scattering analysis with time-dependent Gaussian-field models	32
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	32
Collapse transition of a heterogeneous polymer in a crowded medium	32
The synthesis and characterization of a new diphosphine-protected gold hydride nanocluster	32
Isotope effects on the structural transformation and relaxation of deeply supercooled water	32
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	32
Electronic excitations through the prism of mean-field decomposition techniques	32
General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers	32
The dynamics of CO production from the photolysis of acetone across the whole S1 ← S absorption spectrum: Roaming and triple fragmentation pathways	32
Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization	31
Tuning the interfacial stoichiometry of InP core and InP/ZnSe core/shell quantum dots	31
A “moment-conserving” reformulation of GW theory	31
Systematic control of collective variables learned from variational autoencoders	31
Molecular modification effects on the electrochromic and photochromic properties of diarylethene with intramolecular isomerization behavior	31
The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle	31
Optical response of laser-driven charge-transfer complex described by Holstein–Hubbard model coupled to heat baths: Hierarchical equations of motion approach	31
Temperature-controlled focusing of Brownian particles in a channel	31
How oxygen passivates polycrystalline nickel surfaces	31
Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment	30
Comment on “Thermodiffusion: The physico-chemical mechanics view” [J. Chem. Phys. 154, 024112 (2021)]	30
Erratum: “Ion transport in nanopores with highly overlapping electric double layers” [J. Chem. Phys. 154(8), 084705 (2021)]	30
Higher-order transition state approximation	30
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms	30
Hydrodynamic effects on the energy transfer from dipoles to metal slab	30
Orientation and dynamics of water molecules in beryl	30
A variable time step self-consistent mean field DSMC model for three-dimensional environments	30
State-selective exciton–plasmon interplay in a hybrid WSe2/CuFeS2 nanosystem	30
A comparative study of structural, electronic, and optical properties of thiolated gold clusters with icosahedral vs face-centered cubic cores	30
Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers	29
Structural and topological changes across the liquid–liquid transition in water	29
Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water	29
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran	29
Inverse design of equilibrium cluster fluids applied to a physically informed model	29
Layering and capillary waves in the structure factor of liquid surfaces	29
Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes	29
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations	29
Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water	29
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	29
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization	28
Distinct electrostatic frequency tuning rates for amide I and amide I′ vibrations	28
An alternative approach to the osmotic second virial coefficient of protein solutions and its application to liquid–liquid phase separation	28
Computational spectroscopy of complex systems	28
Solving the Schrödinger equation using program synthesis	28
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	28
Piecewise interaction picture density matrix quantum Monte Carlo	28
Should deep eutectic solvents be treated as a mixture of two components or as a pseudo-component?	28
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
Ab initio simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore	27
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules	27
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	27
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution	27
Fluorographene with impurities as a biomimetic light-harvesting medium	27
Nonlinear optical spectroscopy of open quantum systems	27
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface	27
Thixotropy and rheological hysteresis in blood flow	27
Conservation laws in coupled cluster dynamics at finite temperature	27
Environment-limited transfer of angular momentum in Bose liquids	27
Requirements for an accurate dispersion-corrected density functional	27

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	27
Virial equation of state as a new frontier for computational chemistry	26
Numerically stable resonating Hartree–Fock	26
The water cavitation line as predicted by the TIP4P/2005 model	26
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	26
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	26
Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	26
Nonadiabatic instanton rate theory beyond the golden-rule limit	26
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior	26
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	26
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	26
Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1	26
Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes	26
Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb	26
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects	26
Vapor–liquid equilibrium of water with the MB-pol many-body potential	26
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	26
Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in α-RDX	26
MDiGest: A Python package for describing allostery from molecular dynamics simulations	25
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions	25
Theoretical investigation of distal charge separation in a perylenediimide trimer	25
Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations	25
Dynamics of the spin-boson model: The effect of bath initial conditions	25
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations	25
Observation of a four-spin solid effect	25
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?	25
Geometric approach to nonequilibrium hasty shortcuts	25
Phase stability of colloidal mixtures of spheres and rods	25
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation	25
An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroism	25
Effect of confinement on the dynamics of 1-propanol and other monohydroxy alcohols	25
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm	25
Clock transitions guard against spin decoherence in singlet fission	25
Static and dynamic Bethe–Salpeter equations in the T-matrix approximation	25
Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems	25
Does twist angle affect the properties of water confined inside twisted bilayer graphene?	25
Understanding chemical enhancements of surface-enhanced Raman scattering using a Raman bond model for extended systems	25
Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods	24
Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion	24
Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm	24
High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential	24
Excitation wavelength-dependent photoluminescence decay of single quantum dots near plasmonic gold nanoparticles	24
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane	24
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]	24
Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactions	24
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	24
A bond swap algorithm for simulating dynamically crosslinked polymers	24
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chains	24
Multicomponent MP4 and the inclusion of triple excitations in multicomponent many-body methods	24
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics	24
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	24
stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery	24
Accurate molecular orientation at interfaces determined by multimode polarization-dependent heterodyne-detected sum-frequency generation spectroscopy via multidimensional orientational distribution fu	24
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions	24
Polyelectrolyte complexation of two oppositely charged symmetric polymers: A minimal theory	24
Time-resolved thermal lens investigation of glassy dynamics in supercooled liquids: Theory and experiments	24
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	24
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	23
Toward an extreme-scale electronic structure system	23
Percolation in binary mixtures of linkers and particles: Chaining vs branching	23
Application of the imaginary time hierarchical equations of motion method to calculate real time correlation functions	23
Molecular modeling and simulation of aqueous solutions of alkali nitrates	23
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model	23
Shear induced tuning and memory effects in colloidal gels of rods and spheres	23
Influence of temperature and crack-tip speed on crack propagation in elastic solids	23
Global machine learning potentials for molecular crystals	23
Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interaction	23
Intramolecular benzene excimer formation in 13,14-diphenyldibenzo[b,j][4,7]phenanthroline	23
Three-body potential energy surface for para-hydrogen	23
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water	23
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	23
Thermophysical properties of water using reactive force fields	23
Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities	23
A sum-frequency generation vibrational spectroscopy studies on buried liquid/liquid interfaces of CCl4/[Cnmim][TFSA] (n = 4 and 8) hydrophobic ionic liquids	22
Unravelling the structural features of monosaccharide glyceraldehyde upon mono-hydration by quantum chemistry and rotational spectroscopy	22
Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes	22
Proton-coupled electron transfer at SOFC electrodes	22
Sequential and concerted C–C and C–O bond dissociation in the Coulomb explosion of 2-propanol	22
Electronic spectra of positively charged carbon clusters—C2n+ (n = 6–14)	22
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory	22
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions	22
A new interaction potential for Cl−, Li+, Na+, and Ca+2 in methanol solutions using the scaled charges concept	22
Analytical approach to chiral active systems: Suppressed phase separation of interacting Brownian circle swimmers	22
Thermally activated intra-chain charge transport in high charge-carrier mobility copolymers	22
Influence of topology on rheological properties of polymer ring melts	22
Effects of carbon concentration on the local atomic structure of amorphous GST	22
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding	22
Nanoscale self-assembly and water retention properties of silk fibroin–riboflavin hydrogel	22
Composite nanoparticle-metal-organic frameworks for SERS sensing	22
Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds	22
Complete-active-space extended Koopmans theorem method	22
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks	22
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	22
Studying the first order hyperpolarizability spectra in chalcone-based derivatives and the relation with one- and two-photon absorption transitions	21
Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems	21