Journal of Chemical Physics

Article	Citations
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package	653
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method	403
Perspective on integrating machine learning into computational chemistry and materials science	125
Coarse graining molecular dynamics with graph neural networks	111
An improved chain of spheres for exchange algorithm	108
Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3	101
DeePMD-kit v2: A software package for deep potential models	97
Δ -machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory	97
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations	92
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications	91
Intermolecular interactions in optical cavities: An ab initio QED study	88
Operator learning for predicting multiscale bubble growth dynamics	85
Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime	81
A deep potential model with long-range electrostatic interactions	78
State predictive information bottleneck	72
When do short-range atomistic machine-learning models fall short?	69
Inertial self-propelled particles	67
Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors	66
A symmetry-orientated divide-and-conquer method for crystal structure prediction	64
Uncertainty estimation for molecular dynamics and sampling	61
Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation	59
Phase separation vs aggregation behavior for model disordered proteins	58
Multiple spin–phonon relaxation pathways in a Kramer single-ion magnet	58
Low communication high performance ab initio density matrix renormalization group algorithms	57
An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory	56

Deep eutectic solvents—The vital link between ionic liquids and ionic solutions	53
A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations	52
Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis	51
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+	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	50
A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity	49
Multiscale modeling of genome organization with maximum entropy optimization	48
A new method to improve the numerical stability of the hierarchical equations of motion for discrete harmonic oscillator modes	48
Requirements for an accurate dispersion-corrected density functional	48
Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors	46
Low-energy quasilocalized excitations in structural glasses	46
Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption	45
Quantum computation of dominant products in lithium–sulfur batteries	45
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability	45
Theory of vibrational polariton chemistry in the collective coupling regime	45
Core level photoelectron spectroscopy of heterogeneous reactions at liquid–vapor interfaces: Current status, challenges, and prospects	45
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy	44
Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics	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
Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50	43
Entangled two-photon absorption by atoms and molecules: A quantum optics tutorial	42
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition	41
Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges	41
Full-frequency GW without frequency	41
Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states	41
Abundance of cavity-free polaritonic states in resonant materials and nanostructures	41
PASP: Property analysis and simulation package for materials	41
Molecular vibrational polariton: Its dynamics and potentials in novel chemistry and quantum technology	41
Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems	40
Machine learning implicit solvation for molecular dynamics	40
ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set	39
The Young–Laplace equation for a solid–liquid interface	39
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings	39
Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavities	38
Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry	38
Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping	38
Machine learning meets chemical physics	38
Efficient implementation of atom-density representations	38
The surface states of transition metal X-ides under electrocatalytic conditions	37
Fast dynamics in a model metallic glass-forming material	37
Some recent developments in auxiliary-field quantum Monte Carlo for real materials	37
Vapor–liquid equilibrium of water with the MB-pol many-body potential	37
The seven deadly sins: When computing crystal nucleation rates, the devil is in the details	37
The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications	36
Light–matter interaction of a molecule in a dissipative cavity from first principles	36
Simulating photodissociation reactions in bad cavities with the Lindblad equation	36
Artificial neural networks for predicting charge transfer coupling	36
Semiconductor nanocrystal photocatalysis for the production of solar fuels	35

Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions	35
Machine-learning accelerated geometry optimization in molecular simulation	35
Computational spectroscopy of complex systems	35
Two-dimensional terahertz spectroscopy of condensed-phase molecular systems	35
Learning intermolecular forces at liquid–vapor interfaces	34
How to validate machine-learned interatomic potentials	34
Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis	34
Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces	34
A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen− (n = 3–14) clusters	34
Size-dependent dark exciton properties in cesium lead halide perovskite quantum dots	33
Variational coupled cluster for ground and excited states	33
A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study	33
Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation	33
The hierarchy of Davydov’s Ansätze: From guesswork to numerically “exact” many-body wave functions	33
How is CO2 absorbed into a deep eutectic solvent?	33
The performance of CIPSI on the ground state electronic energy of benzene	33
Hybrid theoretical models for molecular nanoplasmonics	33
REANN: A PyTorch-based end-to-end multi-functional deep neural network package for molecular, reactive, and periodic systems	32
Untargeted effects in organic exciton–polariton transient spectroscopy: A cautionary tale	32
Universal time-domain Prony fitting decomposition for optimized hierarchical quantum master equations	32
Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules	32
Space-dependent diffusion with stochastic resetting: A first-passage study	32
Classical molecular dynamics	32
CAS without SCF—Why to use CASCI and where to get the orbitals	32
Density-functional theory vs density-functional fits	32
Multi-faceted spectroscopic mapping of ultrafast nonadiabatic dynamics near conical intersections: A computational study	31
The relevance of electronic perturbations in the warm dense electron gas	31
Nuclear–electronic orbital Ehrenfest dynamics	31
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	31
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?	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
Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties	31
Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene	31
The parental active model: A unifying stochastic description of self-propulsion	31
Exploring non-linear correlators on AGP	31
Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals	30
Constructing tensor network influence functionals for general quantum dynamics	30
Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding	30
Dynamics of water confined in mesopores with variable surface interaction	30
A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges	30
Multi-body effects in a coarse-grained protein force field	30
Nonequilibrium effects of cavity leakage and vibrational dissipation in thermally activated polariton chemistry	30
Anomalous dielectric response of nanoconfined water	30
stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery	30
The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol	30
Revisiting the basic theory of sum-frequency generation	30
Local embedding of coupled cluster theory into the random phase approximation using plane waves	30
A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory	30
Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water	29
Extended magnesium and calcium force field parameters for accurate ion–nucleic acid interactions in biomolecular simulations	29
Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers	29
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules	29
Viscoelasticity of biomolecular condensates conforms to the Jeffreys model	29
Applicability of multipole decomposition to plasmonic- and dielectric-lattice resonances	29
Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites	29
How sensitive are physical properties of choline chloride–urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood–Buff theory	29
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation	28
Controlled syngas production by electrocatalytic CO2 reduction on formulated Au25(SR)18 and PtAu24(SR)18 nanoclusters	28
Ring polymer quantization of the photon field in polariton chemistry	28
Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals	28
OCELOT: An infrastructure for data-driven research to discover and design crystalline organic semiconductors	28
Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride	28
Translational and reorientational dynamics in deep eutectic solvents	28
A compression strategy for particle mesh Ewald theory	28
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	28
An extended autoencoder model for reaction coordinate discovery in rare event molecular dynamics datasets	28
Computational discovery of stable and metastable ternary oxynitrides	28
Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation	27
DQC: A Python program package for differentiable quantum chemistry	27
MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes	27
Overcoming finite-size effects in electronic structure simulations at extreme conditions	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
Dynamical clustering interrupts motility-induced phase separation in chiral active Brownian particles	27
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple	27
Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining	27
Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry	27
Are multi-quasiparticle interactions important in molecular ionization?	27

Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment	27
Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation	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
On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy	27
Water on hydroxylated silica surfaces: Work of adhesion, interfacial entropy, and droplet wetting	26
Machine learned Hückel theory: Interfacing physics and deep neural networks	26
Elastic moduli fluctuations predict wave attenuation rates in glasses	26
Temperature effects on singlet fission dynamics mediated by a conical intersection	26
Effect of temperature on the coupling transport of water and ions through a carbon nanotube in an electric field	26
Amide-based deep eutectic solvents containing LiFSI and NaFSI salts as superionic electrolytes for supercapacitor applications	26
Capture theory models: An overview of their development, experimental verification, and applications to ion–molecule reactions	26
On the Gibbs–Thomson equation for the crystallization of confined fluids	26
The Asakura–Oosawa theory: Entropic forces in physics, biology, and soft matter	26
Active matter at high density: Velocity distribution and kinetic temperature	26
A mapping approach to surface hopping	26
On the role of symmetry in XDW-CASPT2	26
A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxides	26
A local hybrid exchange functional approximation from first principles	26
Graph neural networks accelerated molecular dynamics	26
Probing the electrode–solution interfaces in rechargeable batteries by sum-frequency generation spectroscopy	26
A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3	25
Infrared spectroscopy of an endohedral water in fullerene	25
Potential energy surfaces for high-energy N + O2 collisions	25
Liquid–liquid criticality in the WAIL water model	25
Polariton chemistry: Molecules in cavities and plasmonic media	25
Unraveling multi-state molecular dynamics in single-molecule FRET experiments. I. Theory of FRET-lines	25
Deep learning for nanopore ionic current blockades	25
Covalency in Fe2O3 and FeO: Consequences for XPS satellite intensity	25
Transition rate theory, spectral analysis, and reactive paths	25
The nature of the polar covalent bond	25
Angle-independent plasmonic substrates for multi-mode vibrational strong coupling with molecular thin films	25
Freezing point depression of salt aqueous solutions using the Madrid-2019 model	25
Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration	25
Evaluating the anharmonicity contributions to the molecular excited state internal conversion rates with finite temperature TD-DMRG	25
An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices	25
ELECTRODE: An electrochemistry package for atomistic simulations	24
Multiple evidences of dynamic heterogeneity in hydrophobic deep eutectic solvents	24
Generative adversarial networks for transition state geometry prediction	24
Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors	24
A new generation of diagonal self-energies for the calculation of electron removal energies	24
Resetting transition is governed by an interplay between thermal and potential energy	24
A multisite decomposition of the tensor network path integrals	24
Precise equilibrium structure determination of thiophene (c-C4H4S) by rotational spectroscopy—Structure of a five-membered heterocycle containing a third-row atom	24
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs	24
Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide	24
A simple generalization of the energy gap law for nonradiative processes	24
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices	24
GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules	24
Toward chemical accuracy at low computational cost: Density-functional theory with σ -functi	24
Dynamics of disordered Tavis–Cummings and Holstein–Tavis–Cummings models	24
A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods	24
Vibronic exciton model for low bandgap donor–acceptor polymers	24
Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature	24
Evaluation of the MACE force field architecture: From medicinal chemistry to materials science	24
Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network	24
Hierarchical equations of motion approach to hybrid fermionic and bosonic environments: Matrix product state formulation in twin space	24
Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations	24
HJ-aggregates of donor–acceptor–donor oligomers and polymers	24
Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk	23
Skewed thermodynamic geometry and optimal free energy estimation	23
Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides	23
Transcorrelated coupled cluster methods	23
Underscreening and hidden ion structures in large scale simulations of concentrated electrolytes	23
An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules	23
Toward photoswitchable electronic pre-resonance stimulated Raman probes	23
Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets	23
Approaching meV level for transition energies in the radium monofluoride molecule RaF and radium cation Ra+ by including quantum-electrodynamics effects	23
GPAW: An open Python package for electronic structure calculations	23
Non-Hermitian cavity quantum electrodynamics–configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians	23
Transient 2D IR spectroscopy from micro- to milliseconds	23
Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship	23
Progress and perspectives in single-molecule optical spectroscopy	23
Cavity-altered thermal isomerization rates and dynamical resonant localization in vibro-polaritonic chemistry	23
Nuclear–electronic orbital methods: Foundations and prospects	23
Carbon–carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance	23
CLIFF: A component-based, machine-learned, intermolecular force field	23
Structural and topological changes across the liquid–liquid transition in water	23
Rhodium chemistry: A gas phase cluster study	22
Size-consistent explicitly correlated triple excitation correction	22
Simulating energy transfer dynamics in the Fenna–Matthews–Olson complex via the modified generalized quantum master equation	22
Quantum dynamical simulations of intra-chain exciton diffusion in an oligo (para-phenylene vinylene) chain at finite temperature	22
Smaller molecules crowd better: Crowder size dependence revealed by single-molecule FRET studies and depletion force modeling analysis	22
Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane	22
Charge transfer from Eu2+ to trivalent lanthanide co-dopants: Systematic behavior across the series	22
A partially linearized spin-mapping approach for nonadiabatic dynamics. II. Analysis and comparison with related approaches	22
Deep learning combined with IAST to screen thermodynamically feasible MOFs for adsorption-based separation of multiple binary mixtures	22
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model	22
Wall friction should be decoupled from fluid viscosity for the prediction of nanoscale flow	22
Effect of surface properties and polymer chain length on polymer adsorption in solution	22
How to train a neural network potential	22
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning	22
Long-lived Ag106+ luminescence and a split DNA scaffold	22
Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid	22