Journal of Chemical Physics

Article	Citations
Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution	782
Molecular dynamics investigation of structural, thermal, and dynamic properties of maghemite through thermal cycling	407
Machine learning delta-T noise for temperature bias estimation	205
Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical molecular dynamics simulations	179
Effects of amino-acid functionalization and pH value on temperature-dependent water dynamics in silica confinement	151
Hidden asymmetry in one-dimensional alignment of chiral molecules	149
N-doped MoS2 nanoflowers for the ultrasonic-vibration-driven high piezoelectric catalytic degradation	113
Formation of magnesium clusters in superfluid helium nanodroplets	96
Suppressing sidechain modes and improving structural resolution for 2D IR spectroscopy via vibrational lifetimes	88
Modeling the Kohn–Sham potential for molecular dissociation with orbital-independent functionals: A proof of principle	87
Probing water-electrified electrode interfaces: Insights from Au and Pd	83
Structures and properties of Ca–Xe compounds at extreme pressure and temperature	72
Enhancing reaction efficiency in photochemical organic synthesis by controlling the dynamic effects of excitons	66
Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: The importance of state-specific self-consistency	66
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence	65
A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment, and excitation problems	65
The role of intermolecular interactions on melt memory and thermal fractionation of semicrystalline polymers	63
Quantum nature of reactivity modification in vibrational polariton chemistry	63
Realization of tunable-performance in atomic layer deposited Hf-doped In2O3 thin film transistor via oxygen vacancy modulation	63
Zero-cost corrections to influence functional coefficients from bath response functions	58
Simultaneous refinement of molecular dynamics ensembles and forward models using experimental data	58
Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials	58
Observing vibronic coupling in a strongly hydrogen bonded system with coherent multidimensional vibrational–electronic spectroscopy	57
A fresh look at the vibrational and thermodynamic properties of liquids within the soft potential model	56
Vapor–liquid equilibrium of water with the MB-pol many-body potential	55

Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in α-RDX	55
Theoretical and practical investigation of ion–ion association in electrolyte solutions	53
Calculating nonlinear response functions for multidimensional electronic spectroscopy using dyadic non-Markovian quantum state diffusion	52
Experimental upper bounds for resonance-enhanced entangled two-photon absorption cross section of indocyanine green	51
Preliminary investigation on the implementation of an artificial synapse using TaOx-based memristor with thermally oxidized active layer	50
Resolving the odd–even oscillation of water dissociation at rutile TiO2(110)–water interface by machine learning accelerated molecular dynamics	50
Fisher information for smart sampling in time-domain spectroscopy	50
ColabFit exchange: Open-access datasets for data-driven interatomic potentials	48
Development of anisotropic force fields for homopolymer melts at the mesoscale	48
Comparative study of first-principles approaches for effective Coulomb interaction strength Ueff between localized f-electrons: Lanthanide metals as an example	47
Electronic spectra of positively charged carbon clusters—C2n+ (n = 6–14)	46
A geminal theory based on the generalized electron pairing	46
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods	46
Fast passage effect in cw-ODMR of an ensemble of NV− centers	45
Autonomous walking dynamics of a nanorobot on a nanopore track driven by salt concentration gradients	45
Investigation on phase formation and thermoelectric transport properties of CoTe2–CoSe2 solid solution alloys	44
Anisotropic activations controlling doublet–quartet spin conversion of linked chromophore-radical molecular qubits in fluid	44
Cross-correlations in the fluctuation–dissipation relation influence barrier-crossing dynamics	44
Time-reversal symmetry in RDMFT and pCCD with complex-valued orbitals	43
Mechanism of polymer molecular weight-dependent suppression and promotion of liquid–liquid phase separation of a protein solution by the addition of polymer	43
Probing electronic and vibrational structures of TaCn−/0 (n = 2–4) using high-resolution photoelectron spectroscopy and theoretical calculations	43
Effect of active layer thickness on device performance of InSnZnO thin-film transistors grown by atomic layer deposition	43
Simulation of electron and nuclear spin dynamics in many-spin charge-separated states	42
Exploring low barrier quantum tunneling and structural planarity in 3-methylstyrene conformers: Insights from microwave spectroscopy	42
Growth of crystalline thin films of picene on semimetallic Bi(111) surface	42
Combined molecular and spin dynamics simulation of BCC iron with vacancy defects	42
Low-energy electron driven reactions in 2-bromo-5-nitrothiazole	41
Absolute line strength measurements of HO2 radical in the OO-stretching fundamental band between 1088 and 1124 cm−1 using time-resolved dual-comb spectroscopy	41
Spin–lattice relaxation mechanism of magnetic field effects on singlet fission in amorphous molecular semiconductors	40
Structure of crystalline water ice formed through neon matrix sublimation under cryogenic and vacuum conditions	40
A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations	40
Simulation of surfactant adsorption at liquid–liquid interface: What we may expect from soft-core models?	39
Calculation of thermodynamic properties of helium using path integral Monte Carlo simulations in the NpT ensemble and ab initio potentials	39
First-principles study of CO2 hydrogenation on Cd-doped ZrO2: Insights into the heterolytic dissociation of H2	39
A low-temperature quantum Fokker–Planck equation that improves the numerical stability of the hierarchical equations of motion for the Brownian oscillator spectral density	39
Complexes++: Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions	38
Molecular rotors to probe the local viscosity of a polymer glass	38
Theory and simulations of homonuclear three-spin systems in rotating solids	38
Site-selective heat current analysis of α-helical protein with linear-homopolymer-like model	38
Temperature dependence of the dynamics and interfacial width in nanoconfined polymers via atomistic simulations	38
Confinement effect of inter-arm interactions on glass formation in star polymer melts	38
State of charge estimation for lithium-ion battery based on whale optimization algorithm and multi-kernel relevance vector machine	38
Elucidating protein–ligand binding kinetics based on returning probability theory	38
The trapping of methane on Ir(111): A first-principles quantum study	37
Mid-IR quantum cascade laser spectroscopy to resolve lipid dynamics during the photocycle of bacteriorhodopsin	37
Constructing N, B co-doped carbon nanosheets with pyridine N–B sites for boosting sodium-ion storage	36
Transient Raman observation and bond properties of a mixed dihalide radical anion in water	36
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings	36
Nonlinear optical spectroscopy of open quantum systems	36
Multi-center decomposition of molecular densities: A numerical perspective	36

Environment-limited transfer of angular momentum in Bose liquids	36
State-to-state integral cross sections for the Cl + CHD3 (vCH = 0,1) → HCl + CD3 reactions	36
Bridging scales in chromatin organization: Computational models of loop formation and their implications for genome function	35
Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions	35
Transcorrelated methods applied to second row elements	35
Photoelectron–remnant interaction effect on remnant wavefunction in low-kinetic energy electron detachment events	35
Toward mitigating the impact of non-bulk defects on describing water structure in salt aqueous solutions: Characterizing solution density with a network-based structural indicator	34
Thermostat-induced artificial lane formation in non-equilibrium molecular dynamics	34
Publisher’s Note: “Physically interpretable performance metrics for clustering” [J. Chem. Phys. 161, 244106 (2024)]	34
Accurate machine learning of rate coefficients for state-to-state transitions in molecular collisions	34
Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors	34
Thermodynamics of nucleosome breathing and positioning	33
The alchemical integral transform revisited	33
Phase transitions in chromatin: Mesoscopic and mean-field approaches	33
Observing quantum coherent oscillations in a three-level atom via electromagnetically induced transparency by two-dimensional spectroscopy	33
Heterogeneous dynamics in aging phosphate-based geopolymer	33
Corresponding-states framework for classical and quantum fluids—Beyond Feynman–Hibbs	33
Universality in diffusion-controlled nucleation and growth	33
Concerning the stability of biexcitons in hybrid HJ aggregates of π-conjugated polymers	32
Correlated escape of active particles across a potential barrier	32
Microdroplets can act as electrochemical cells	32
Correlation between entropy fluctuations and the dielectric relaxation of glass-forming systems: The central role of dipolar–dipolar cross correlations	32
Promoting effect of lanthanum doping on photovoltaic performance of CZTSSe solar cells	32
Local-environment-guided selection of atomic structures for the development of machine-learning potentials	32
Ultrafast fragmentation dynamics of carbon dioxide trication induced by an intense laser field: Transient deformation route vs direct Coulomb repulsion	32
Optical two-dimensional coherent spectroscopy of many-body dipole–dipole interactions and correlations in atomic vapors	32
ABC+D: A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality	32
Transition orbital projection approach for excited state tracking	32
Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function	32
Laser spectroscopic study of the electronic states of palladium monoxide (PdO)	32
Gas-phase reactivity of protonated oxazolone: Chemical dynamics simulations and graph theory-based analysis reveal the importance of ion–molecule complexes	31
Exploring combined spin-labeling approach for structural studies of mRNA in the human ribosome	31
Virial equation of state as a new frontier for computational chemistry	31
Solution to the Kramers barrier crossing problem caused by two noises: Thermal noise and Poisson white noise	30
Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles	30
SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulation	30
Revisiting conformations of methyl lactate in water and methanol	30
Erratum: “Marcus–Hush–Chidsey kinetics at electrode–electrolyte interfaces” [J. Chem. Phys. 153, 134706 (2020)]	30
Characterization and efficient Monte Carlo sampling of disordered microphases	30
Polariton chemistry: Molecules in cavities and plasmonic media	30
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary	30
Resolving the interlayer distance of cationic pyrene clusters embedded in superfluid helium droplets using electron diffraction	30
The synthesis and characterization of a new diphosphine-protected gold hydride nanocluster	30
Active meta-learning for predicting and selecting perovskite crystallization experiments	30
Long-term switching of single photochromic triads based on dithienylcyclopentene and fluorophores at cryogenic temperatures	29
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers	29
Machine learning based charge mobility prediction for organic semiconductors	29
On the potential of Fourier-encoded saturation transfers for sensitizing solid-state magic-angle spinning NMR experiments	29
Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes	29
High photoluminescence from self-assembled Ag2Cl2(dppe)2 clusters through metallophilic interactions	29
Relaxation dynamics measure the aggregation propensity of amyloid-β and its mutants	29
Supercooled melt structure and dynamics of single-chain nanoparticles: A computer simulation study	29
Ligand removal of Au25 nanoclusters by thermal and electrochemical treatments for selective CO2 electroreduction to CO	29
Growth, phase transition, and island motion of Au on Ge(111)	29
A variable time step self-consistent mean field DSMC model for three-dimensional environments	28
Excitation wavelength-dependent photoluminescence decay of single quantum dots near plasmonic gold nanoparticles	28
Coherent x-ray spontaneous emission spectroscopy of conical intersections	28
Fast-release kinetics of a pH-responsive polymer detected by dynamic contact angles	28
Interaction between dilute water vapor and dodecane thiol ligated Au nanoparticles: Hydrated structure and pair potential of mean force	28
A pressure-induced high-pressure metallic GeTe phase	28
Anisotropy in fifth-order exciton–exciton-interaction two-dimensional spectroscopy	28
Comparative study of single-atom gold and iridium on CeO2{111}	28
Inverse design of equilibrium cluster fluids applied to a physically informed model	28
Solar to hydrocarbon production using metal-free water-soluble bulk heterojunction of conducting polymer nanoparticle and graphene oxide	28
Synthesis and characterization of XeAr2 under high pressure	28
Nonlinear Poisson–Boltzmann solutions for charged parallel plates: When opposite charges repel	28
Explicit phenomenological solutions for magnetization exposed to an arbitrary NMR diffusion steady state pulse sequence	27
Exact analytical solution of the Flory–Huggins model and extensions to multicomponent systems	27
Analytical refractory period distribution for a class of time-variant biochemical systems with second-order reactions	27
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	27
The Einstein effective temperature can predict the tagged active particle density	27
Correlated pair ansatz with a binary tree structure	27
Dimerization dynamics of carboxylic acids in helium nanodroplets	27
Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials	27
Amino acid interactions that facilitate enzyme catalysis	27
Adaptive partitioning molecular dynamics using an extended Hamiltonian approach	27
Should deep eutectic solvents be treated as a mixture of two components or as a pseudo-component?	26
An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization	26
Time dependent vibrational electronic coupled cluster (VECC) theory for non-adiabatic nuclear dynamics	26
Ultrahigh-speed multiplex coherent anti-Stokes Raman scattering microspectroscopy using scanning elliptical focal spot	26

Predicting allosteric sites using fast conformational sampling as guided by coarse-grained normal modes	26
Molecular factors determining brightness in fluorescence-encoded infrared vibrational spectroscopy	26
Vibrational heavy atom effect on relaxation and solvent shell dynamics in group VIII trimetallic carbonyls	26
Path integral molecular dynamics simulations for Green’s function in a system of identical bosons	26
Donor–acceptor complex formation in tetra-n-butylammonium chloride: n-decanoic acid deep eutectic solvent	26
Observing strongly confined multiexcitons in bulk-like CsPbBr3 nanocrystals	26
Self-consistent field theory study of polymer-mediated colloidal interactions in solution: Depletion effects and induced forces	26
Adaptive fitting of potential energy surfaces of small to medium-sized molecules in sum-of-product form: Application to vibrational spectroscopy	26
Highly accurate HF dimer ab initio potential energy surface	26
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66	26
Development of a universal method for vibrational analysis of the terminal alkyne C≡C stretch	26
Gas of sub-recoiled laser cooled atoms described by infinite ergodic theory	25
Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states	25
Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF	25
Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra	25
Kinetic energy released in the vibrational autodetachment of sulfur hexafluoride anion	25
LayerPCM: An implicit scheme for dielectric screening from layered substrates	25
Formation free energy of an i-mer at spinodal	25
Revisiting the link between magnetic properties and chemisorption at graphene nanoribbon zigzag edge	25
Moving boundary truncated grid method for electronic nonadiabatic dynamics	25
Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy	25
Formation of a Ti–Cu(111) single atom alloy: Structure and CO binding	25
Many-body van der Waals interactions beyond the dipole approximation	25
Three-body potential energy surface for para-hydrogen	25
Strain induced crystallization of polymers at and above the crystallization temperature by coarse-grained simulations	25
The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study	25
High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region	24
Impact of quantum-chemical metrics on the machine learning prediction of electron density	24
Structural and dynamical properties of dilute gel networks in colloid–polymer mixtures	24
Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model	24
A general statistical mechanical model for fluid system thermodynamics: Application to sub- and super-critical water	24
Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry	24
Rotational energy transfer in the collision of N2O with He atom	24
Molecular dynamics study of water channels in natural and synthetic amyloid-β fibrils	24
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF	24
A soft x-ray probe of a titania photoelectrode sensitized with a triphenylamine dye	24
Rheology based estimates of self- and collective diffusivities in viscous liquids	24
Ab initio calculations in atoms, molecules, and solids, treating spin–orbit coupling and electron interaction on an equal footing	24
Super-resolved Raman microscopy using random structured light illumination: Concept and feasibility	24
A route to high-accuracy ab initio description of electronic excited states in high-spin lanthanide-containing species: A case study of GdO	24
Assembly-inspired multiferroicity with nontrivial Chern insulating phase from exohedral metallofullerenes	24
Hemoglycin visible fluorescence induced by x rays	24
Field-theoretic simulations beyond δ-interactions: Overcoming the inverse potential problem in auxiliary field models	24
Inelastic neutron scattering analysis with time-dependent Gaussian-field models	24
Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields	24
Calculation of CYP450 protein–ligand binding and dissociation free energy paths	24
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer	24
Importance of dynamical electron correlation in diabatic couplings of electron-exchange processes	24
Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing	24
Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?	23
Publisher’s Note: “Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4)” [J. Ch	23
Resetting transition is governed by an interplay between thermal and potential energy	23
Layering and capillary waves in the structure factor of liquid surfaces	23
Molecular modeling and simulation of aqueous solutions of alkali nitrates	23
Long-range charge transport in homogeneous and alternating-rigidity chains	23
Research on molecular dynamics and electrical properties of high heat-resistant epoxy resins	23
Energy landscapes for clusters of hexapeptides	23
Disorder of excitons and trions in monolayer MoSe2	23
Extension of the lattice-based aggregation-volume-bias Monte Carlo approach to molecular crystals: Quantitative calculations on the thermodynamic stability of the urea polymorphs	23
Facile synthesis of core–shell structured C/Fe3O4 composite fiber electromagnetic wave absorbing materials with multiple loss mechanisms	23
Self-assembly and complex formation of amphiphilic star and bottle-brush block copolymers	23
Erratum: “Migration of an active colloidal cell in inhomogeneous environments” [J. Chem. Phys. 156, 134903 (2022)]	23
Turning catalytically active pores into active pumps	23
All-atom molecular dynamics study of hepatitis B virus containing pregenome RNA in solution	23
Preferential ordering of incommensurate-length guest particles in a smectic host	23
Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO---	23
Erratum: “Theory of 2D electronic spectroscopy of water soluble chlorophyll-binding protein (WSCP): Signatures of Chl b derivate” [J. Chem. Phys. 160, 184114 (2024)]	22
Neumann’s principle based eigenvector approach for deriving non-vanishing tensor elements for nonlinear optics	22
Indirect learning and physically guided validation of interatomic potential models	22
Accurate full configuration interaction correlation energy estimates for five- and six-membered rings	22
Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange	22
A multiscale compartment-based model of stochastic gene regulatory networks using hitting-time analysis	22
Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method	22
More considerations about the symmetry of the stress tensor of fluids	22
X-ray induced fragmentation of fulminic acid, HCNO	22
Pattern selection of directionally oriented chitosan tubes	22
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	22
Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations	22
A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules	22
Hidden singularities in spontaneously polarized molecular solids	22
HfSe2: Unraveling the microscopic reason for experimental low mobility	22
Chemical accuracy with σ-functionals for the Kohn–Sham correlation energy optimized for different input orbitals and eigenvalues	22
Spherical densities and potentials in exactly solvable model molecules	22
Picosecond excited-state lifetimes of protonated indazole and benzimidazole: The role of the N–N bond	21
Phase stability of colloidal mixtures of spheres and rods	21
The microscopic origin of the anomalous isotopic properties of ice relies on the strong quantum anharmonic regime of atomic vibration	21
A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database	21
Salt induced slowdown of kinetics and dynamics during thermal gelation of egg-yolk	21
Hybridization and deconfinement in colloidal quantum dot molecules	21
Collision excitation of c-C3H−(X1A1) by He	21
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding	21
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum	21
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”	21
High resolution infrared spectroscopy of (HCl)2 and (DCl)2 isolated in solid parahydrogen: Interchange-tunneling in a quantum solid	21
Generating proton-disordered ice configurations using orientational simulated annealing	21