Journal of Chemical Physics

Article	Citations
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package	623
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method	397
Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS	349
A fast and high-quality charge model for the next generation general AMBER force field	279
Pressure control using stochastic cell rescaling	178
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features	165
Perspective on integrating machine learning into computational chemistry and materials science	123
Coarse graining molecular dynamics with graph neural networks	110
Liquid–liquid transition and polyamorphism	106
An improved chain of spheres for exchange algorithm	99
Δ -machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory	97
Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3	96
Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular dynamics trajectories	95
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications	91
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations	89
Peptide Gaussian accelerated molecular dynamics (Pep-GaMD): Enhanced sampling and free energy and kinetics calculations of peptide binding	88
DeePMD-kit v2: A software package for deep potential models	88
Intermolecular interactions in optical cavities: An ab initio QED study	85
Committee neural network potentials control generalization errors and enable active learning	85
Operator learning for predicting multiscale bubble growth dynamics	83
Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime	79
A deep potential model with long-range electrostatic interactions	77
When do short-range atomistic machine-learning models fall short?	68
Inertial self-propelled particles	66
State predictive information bottleneck	65

Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors	63
Machine learning interatomic potential developed for molecular simulations on thermal properties of β-Ga2O3	62
Uncertainty estimation for molecular dynamics and sampling	61
A symmetry-orientated divide-and-conquer method for crystal structure prediction	60
Multiple spin–phonon relaxation pathways in a Kramer single-ion magnet	58
Phase separation vs aggregation behavior for model disordered proteins	58
Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation	58
A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories	57
Ion transport in small-molecule and polymer electrolytes	57
Understanding noncovalent bonds and their controlling forces	55
Low communication high performance ab initio density matrix renormalization group algorithms	55
Recursive evaluation and iterative contraction of N-body equivariant features	55
An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory	54
Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space	53
Deep eutectic solvents—The vital link between ionic liquids and ionic solutions	52
Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis	51
A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations	51
Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations	50
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory	48
The effects of monovalent metal cations on the crystal and electronic structures of Cs2MBiCl6 (M = Ag, Cu, Na, K, Rb, and Cs) perovskites	48
Requirements for an accurate dispersion-corrected density functional	48
A new method to improve the numerical stability of the hierarchical equations of motion for discrete harmonic oscillator modes	48
Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitors	47
Effect of many modes on self-polarization and photochemical suppression in cavities	47
Membrane permeability of small molecules from unbiased molecular dynamics simulations	47
A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity	47
Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry	46
Multiscale modeling of genome organization with maximum entropy optimization	46
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+	46
Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method	46
Quantum computation of dominant products in lithium–sulfur batteries	45
Theory of vibrational polariton chemistry in the collective coupling regime	44
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy	44
Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption	44
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability	44
Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors	44
Low-energy quasilocalized excitations in structural glasses	44
Targeted free energy estimation via learned mappings	44
Core level photoelectron spectroscopy of heterogeneous reactions at liquid–vapor interfaces: Current status, challenges, and prospects	43
Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space	43
Hybrid methods for combined experimental and computational determination of protein structure	43
Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics	42
Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states	41
Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50	41
Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges	41
Molecular vibrational polariton: Its dynamics and potentials in novel chemistry and quantum technology	41
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition	40
Full-frequency GW without frequency	40
PASP: Property analysis and simulation package for materials	40
Machine learning implicit solvation for molecular dynamics	40

Abundance of cavity-free polaritonic states in resonant materials and nanostructures	40
Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems	39
The Young–Laplace equation for a solid–liquid interface	39
Machine learning meets chemical physics	38
Efficient implementation of atom-density representations	38
Entangled two-photon absorption by atoms and molecules: A quantum optics tutorial	38
Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry	37
ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set	37
Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory	37
Vapor–liquid equilibrium of water with the MB-pol many-body potential	37
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings	37
Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping	37
Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavities	37
The seven deadly sins: When computing crystal nucleation rates, the devil is in the details	36
Fast dynamics in a model metallic glass-forming material	36
Some recent developments in auxiliary-field quantum Monte Carlo for real materials	36
Artificial neural networks for predicting charge transfer coupling	36
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks	36
The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications	36
Machine-learning accelerated geometry optimization in molecular simulation	35
Restricted configuration path integral Monte Carlo	35
Simulating photodissociation reactions in bad cavities with the Lindblad equation	35
Richardson–Gaudin mean-field for strong correlation in quantum chemistry	35
Computational spectroscopy of complex systems	35
Semiconductor nanocrystal photocatalysis for the production of solar fuels	35
Light–matter interaction of a molecule in a dissipative cavity from first principles	35
The surface states of transition metal X-ides under electrocatalytic conditions	34
A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen− (n = 3–14) clusters	34
Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces	34
Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis	34
Size-dependent dark exciton properties in cesium lead halide perovskite quantum dots	33
Learning intermolecular forces at liquid–vapor interfaces	33
The effect of descriptor choice in machine learning models for ionic liquid melting point prediction	33
Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation	33
Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions	33
A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study	33
How is CO2 absorbed into a deep eutectic solvent?	33
Two-dimensional terahertz spectroscopy of condensed-phase molecular systems	33
Variational coupled cluster for ground and excited states	33
Classical molecular dynamics	32
Untargeted effects in organic exciton–polariton transient spectroscopy: A cautionary tale	32
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations	32
How to validate machine-learned interatomic potentials	32
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm	32
Density-functional theory vs density-functional fits	32
Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules	32
CAS without SCF—Why to use CASCI and where to get the orbitals	32
Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties	31
A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protein-coupled receptors	31
The parental active model: A unifying stochastic description of self-propulsion	31
Exploring non-linear correlators on AGP	31
Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene	31
The relevance of electronic perturbations in the warm dense electron gas	31
Space-dependent diffusion with stochastic resetting: A first-passage study	31
Hybrid theoretical models for molecular nanoplasmonics	31
Multi-faceted spectroscopic mapping of ultrafast nonadiabatic dynamics near conical intersections: A computational study	31
Violation of Hund’s rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods	31
Nonlinear density response from imaginary-time correlation functions: Ab initio path integral Monte Carlo simulations of the warm dense electron gas	31
Microdroplets can act as electrochemical cells	31
Nuclear–electronic orbital Ehrenfest dynamics	30
A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?	30
Nonequilibrium effects of cavity leakage and vibrational dissipation in thermally activated polariton chemistry	30
Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding	30
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	30
Multi-body effects in a coarse-grained protein force field	30
Understanding the chemical contribution to the enhancement mechanism in SERS: Connection with Hammett parameters	30
The performance of CIPSI on the ground state electronic energy of benzene	30
The hierarchy of Davydov’s Ansätze: From guesswork to numerically “exact” many-body wave functions	30
Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals	30
Revisiting the basic theory of sum-frequency generation	30
Anomalous dielectric response of nanoconfined water	30
A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges	29
Extended magnesium and calcium force field parameters for accurate ion–nucleic acid interactions in biomolecular simulations	29
Universal time-domain Prony fitting decomposition for optimized hierarchical quantum master equations	29
Dynamics of water confined in mesopores with variable surface interaction	29
REANN: A PyTorch-based end-to-end multi-functional deep neural network package for molecular, reactive, and periodic systems	29
Off-diagonal derivative discontinuities in the reduced density matrices of electronic systems	29
How sensitive are physical properties of choline chloride–urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood–Buff theory	29
stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery	29
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields	29

The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol	29
Viscoelasticity of biomolecular condensates conforms to the Jeffreys model	29
A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory	29
A compression strategy for particle mesh Ewald theory	28
Constructing tensor network influence functionals for general quantum dynamics	28
Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride	28
Translational and reorientational dynamics in deep eutectic solvents	28
Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers	28
Connection between liquid and non-crystalline solid phases in water	28
OCELOT: An infrastructure for data-driven research to discover and design crystalline organic semiconductors	28
Transcorrelated density matrix renormalization group	28
Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals	28
Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer	28
Local embedding of coupled cluster theory into the random phase approximation using plane waves	28
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules	28
Computational discovery of stable and metastable ternary oxynitrides	28
Are multi-quasiparticle interactions important in molecular ionization?	27
Applicability of multipole decomposition to plasmonic- and dielectric-lattice resonances	27
Dynamical clustering interrupts motility-induced phase separation in chiral active Brownian particles	27
Nonequilibrium thermodynamics of non-ideal chemical reaction networks	27
Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures	27
Effect of molecular Stokes shift on polariton dynamics	27
DQC: A Python program package for differentiable quantum chemistry	27
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation	27
Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining	27
MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes	27
Temperature-dependent local conformations and conformational distributions of cyanine dimer labeled single-stranded–double-stranded DNA junctions by 2D fluorescence spectroscopy	27
Understanding the role of mass transport in tuning the hydrogen evolution kinetics on gold in alkaline media	27
Controlled syngas production by electrocatalytic CO2 reduction on formulated Au25(SR)18 and PtAu24(SR)18 nanoclusters	27
Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics	27
Overcoming finite-size effects in electronic structure simulations at extreme conditions	27
Probing the electrode–solution interfaces in rechargeable batteries by sum-frequency generation spectroscopy	26
Photon upconversion in multicomponent systems: Role of back energy transfer	26
On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy	26
A local hybrid exchange functional approximation from first principles	26
Ab initio valence bond theory: A brief history, recent developments, and near future	26
Active matter at high density: Velocity distribution and kinetic temperature	26
Amide-based deep eutectic solvents containing LiFSI and NaFSI salts as superionic electrolytes for supercapacitor applications	26
Machine learned Hückel theory: Interfacing physics and deep neural networks	26
Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation	26
Temperature effects on singlet fission dynamics mediated by a conical intersection	26
Ring polymer quantization of the photon field in polariton chemistry	26
Free energy barriers from biased molecular dynamics simulations	26
Systematic differences in the relaxation stretching of polar molecular liquids probed by dielectric vs magnetic resonance and photon correlation spectroscopy	26
Elastic moduli fluctuations predict wave attenuation rates in glasses	26
Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment	26
An extended autoencoder model for reaction coordinate discovery in rare event molecular dynamics datasets	26
Effect of temperature on the coupling transport of water and ions through a carbon nanotube in an electric field	26
Infrared spectroscopy of an endohedral water in fullerene	25
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms	25
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple	25
Covalency in Fe2O3 and FeO: Consequences for XPS satellite intensity	25
Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels	25
Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information	25
A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3	25
On the role of symmetry in XDW-CASPT2	25
Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water	25
Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration	25
Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassica	25
Signatures of exciton dynamics and interaction in coherently and fluorescence-detected four- and six-wave-mixing two-dimensional electronic spectroscopy	25
Liquid–liquid criticality in the WAIL water model	25
An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices	25
Angle-independent plasmonic substrates for multi-mode vibrational strong coupling with molecular thin films	25
Marcus–Hush–Chidsey kinetics at electrode–electrolyte interfaces	25
Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites	25
Potential energy surfaces for high-energy N + O2 collisions	25
Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation	25
Evaluating the anharmonicity contributions to the molecular excited state internal conversion rates with finite temperature TD-DMRG	25
The Asakura–Oosawa theory: Entropic forces in physics, biology, and soft matter	25
Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry	25
Water on hydroxylated silica surfaces: Work of adhesion, interfacial entropy, and droplet wetting	25
Capture theory models: An overview of their development, experimental verification, and applications to ion–molecule reactions	24
Structural and thermodynamic properties of hard-sphere fluids	24
Multiple evidences of dynamic heterogeneity in hydrophobic deep eutectic solvents	24
Vibronic exciton model for low bandgap donor–acceptor polymers	24
Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials	24
Graph neural networks accelerated molecular dynamics	24
Polariton chemistry: Molecules in cavities and plasmonic media	24
Resetting transition is governed by an interplay between thermal and potential energy	24
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs	24
A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxides	24
Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature	24
On the Gibbs–Thomson equation for the crystallization of confined fluids	24
Generative adversarial networks for transition state geometry prediction	24
Machine learning approaches for structural and thermodynamic properties of a Lennard-Jones fluid	24
A mapping approach to surface hopping	24
The nature of the polar covalent bond	24
Precise equilibrium structure determination of thiophene (c-C4H4S) by rotational spectroscopy—Structure of a five-membered heterocycle containing a third-row atom	24
A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods	24
Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide	24
Deep learning for nanopore ionic current blockades	24
Use the force! Reduced variance estimators for densities, radial distribution functions, and local mobilities in molecular simulations	24
GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules	24
Nuclear magnetization distribution effect in molecules: Ra+ and RaF hyperfine structure	24
Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations	24