Journal of Chemical Physics

Article	Citations
The ORCA quantum chemistry program package	2034
Scalable molecular dynamics on CPU and GPU architectures with NAMD	1582
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations	1444
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations	636
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package	543
PSI4 1.4: Open-source software for high-throughput quantum chemistry	448
NWChem: Past, present, and future	430
Recent developments in the PySCF program package	411
Coupled-cluster techniques for computational chemistry: The CFOUR program package	379
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method	320
Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS	286
Modern quantum chemistry with [Open]Molcas	285
Siesta: Recent developments and applications	233
Numerically “exact” approach to open quantum dynamics: The hierarchical equations of motion (HEOM)	227
A fast and high-quality charge model for the next generation general AMBER force field	209
The DIRAC code for relativistic molecular calculations	196
CHARMM-GUI supports the Amber force fields	181
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features	150
Plasmonic hot electrons for sensing, photodetection, and solar energy applications: A perspective	143
An accurate and transferable machine learning potential for carbon	142
The CRYSTAL code, 1976–2020 and beyond, a long story	133
Pressure control using stochastic cell rescaling	122
Perspective on integrating machine learning into computational chemistry and materials science	112
Conformational transition of SARS-CoV-2 spike glycoprotein between its closed and open states	105
Coarse graining molecular dynamics with graph neural networks	102

The ONETEP linear-scaling density functional theory program	95
Liquid–liquid transition and polyamorphism	92
Δ -machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory	91
ReSpect: Relativistic spectroscopy DFT program package	89
The physics of active polymers and filaments	89
Simple model for the electric field and spatial distribution of ions in a microdroplet	88
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units	86
From orbitals to observables and back	86
Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3	84
Intermolecular interactions in optical cavities: An ab initio QED study	83
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo	82
On the origin of ground-state vacuum-field catalysis: Equilibrium consideration	81
Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular dynamics trajectories	81
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications	77
Peptide Gaussian accelerated molecular dynamics (Pep-GaMD): Enhanced sampling and free energy and kinetics calculations of peptide binding	76
Optical properties of charged excitons in two-dimensional semiconductors	76
Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials	75
An improved chain of spheres for exchange algorithm	73
Characterization of charge carrier behavior in photocatalysis using transient absorption spectroscopy	73
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations	73
Operator learning for predicting multiscale bubble growth dynamics	72
e T 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods	71
Committee neural network potentials control generalization errors and enable active learning	70
Diffusion with resetting in a logarithmic potential	69
Dyson-orbital concepts for description of electrons in molecules	66
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles	66
Fitting potential energy surfaces with fundamental invariant neural network. II. Generating fundamental invariants for molecular systems with up to ten atoms	66
Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime	65
When do short-range atomistic machine-learning models fall short?	63
A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization	63
A deep potential model with long-range electrostatic interactions	62
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations	61
Hierarchical machine learning of potential energy surfaces	60
NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods	59
Inertial self-propelled particles	58
Essentials of relativistic quantum chemistry	58
Assessing the Tamm–Dancoff approximation, singlet–singlet, and singlet–triplet excitations with the latest long-range corrected double-hybrid density functionals	55
Machine learning interatomic potential developed for molecular simulations on thermal properties of β-Ga2O3	55
State predictive information bottleneck	55
Ion transport in small-molecule and polymer electrolytes	54
Operando Raman spectroscopy tracks oxidation-state changes in an amorphous Co oxide material for electrocatalysis of the oxygen evolution reaction	54
Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond	54
Titratable Martini model for constant pH simulations	52
Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space	52
Multiple spin–phonon relaxation pathways in a Kramer single-ion magnet	52
Uncertainty estimation for molecular dynamics and sampling	51
Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors	51
Toward empirical force fields that match experimental observables	51
Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation	51
Low communication high performance ab initio density matrix renormalization group algorithms	51

DeePMD-kit v2: A software package for deep potential models	50
Optimal estimates of self-diffusion coefficients from molecular dynamics simulations	50
An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory	49
Recursive evaluation and iterative contraction of N-body equivariant features	48
Tip-enhanced Raman spectroscopy: Chemical analysis with nanoscale to angstrom scale resolution	48
Development of nuclear basis sets for multicomponent quantum chemistry methods	48
An accurate machine-learning calculator for optimization of Li-ion battery cathodes	47
A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations	47
Toward rapid infectious disease diagnosis with advances in surface-enhanced Raman spectroscopy	47
Phase separation vs aggregation behavior for model disordered proteins	47
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems	47
Understanding noncovalent bonds and their controlling forces	46
Deep eutectic solvents—The vital link between ionic liquids and ionic solutions	46
Theory of ion aggregation and gelation in super-concentrated electrolytes	46
Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry	45
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory	45
A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories	45
Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys	44
Effect of many modes on self-polarization and photochemical suppression in cavities	44
The effects of monovalent metal cations on the crystal and electronic structures of Cs2MBiCl6 (M = Ag, Cu, Na, K, Rb, and Cs) perovskites	44
Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations	43
Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach	43
Membrane permeability of small molecules from unbiased molecular dynamics simulations	42
Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitors	42
A symmetry-orientated divide-and-conquer method for crystal structure prediction	42
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials	42
Targeted free energy estimation via learned mappings	42
Quantum computation of dominant products in lithium–sulfur batteries	41
Hybrid methods for combined experimental and computational determination of protein structure	41
Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis	41
Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method	41
Photoinduced phase separation in the lead halides is a polaronic effect	41
A new method to improve the numerical stability of the hierarchical equations of motion for discrete harmonic oscillator modes	41
Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics	40
Requirements for an accurate dispersion-corrected density functional	40
Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption	39
Core level photoelectron spectroscopy of heterogeneous reactions at liquid–vapor interfaces: Current status, challenges, and prospects	39
Dynamics and spectroscopy of molecular ensembles in a lossy microcavity	39
Dynamics of poly[n]catenane melts	39
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability	39
Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space	39
How good are polarizable and flexible models for water: Insights from a many-body perspective	39
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy	39
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+	39
Multiscale modeling of genome organization with maximum entropy optimization	38
Ensemble learning of coarse-grained molecular dynamics force fields with a kernel approach	38
Machine learning meets chemical physics	38
A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity	38
Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions	38
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo	38
Electronic structure software	37
Dynamical phase diagram of an auto-regulating gene in fast switching conditions	37
Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states	37
Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors	37
A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations	37
The Young–Laplace equation for a solid–liquid interface	36
Molecular vibrational polariton: Its dynamics and potentials in novel chemistry and quantum technology	36
Low-energy quasilocalized excitations in structural glasses	36
Generalization of the hierarchical equations of motion theory for efficient calculations with arbitrary correlation functions	36
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition	36
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings	35
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation	35
Machine learning implicit solvation for molecular dynamics	35
Restricted configuration path integral Monte Carlo	35
Abundance of cavity-free polaritonic states in resonant materials and nanostructures	35
Theory of vibrational polariton chemistry in the collective coupling regime	35
Full-frequency GW without frequency	35
SAPT codes for calculations of intermolecular interaction energies	35
On the advantages of exploiting memory in Markov state models for biomolecular dynamics	35
Vapor–liquid equilibrium of water with the MB-pol many-body potential	35
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks	35
PASP: Property analysis and simulation package for materials	35
Machine learning prediction of self-diffusion in Lennard-Jones fluids	35
Light–matter interaction of a molecule in a dissipative cavity from first principles	35
Entangled two-photon absorption by atoms and molecules: A quantum optics tutorial	34
Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping	34
Semiconductor nanocrystal photocatalysis for the production of solar fuels	34
Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization	34
Efficient implementation of atom-density representations	34
Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation	34

Kinetic pathways of water exchange in the first hydration shell of magnesium	33
Quasi-one-dimensional Sb2(S,Se)3 alloys as bandgap-tunable and defect-tolerant photocatalytic semiconductors	33
Fast dynamics in a model metallic glass-forming material	33
Artificial neural networks for predicting charge transfer coupling	33
Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms	33
The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications	33
Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50	33
Simulating photodissociation reactions in bad cavities with the Lindblad equation	32
Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of experiments	32
The seven deadly sins: When computing crystal nucleation rates, the devil is in the details	32
A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study	32
Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavities	32
Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges	32
Temperature dependence on bandgap of semiconductor photocatalysts	31
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm	31
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations	31
Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation	31
Space-dependent diffusion with stochastic resetting: A first-passage study	31
Competition of Dexter, Förster, and charge transfer pathways for quantum dot sensitized triplet generation	31
Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules	31
Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems	31
Two-dimensional terahertz spectroscopy of condensed-phase molecular systems	30
The shape of the electric dipole function determines the sub-picosecond dynamics of anharmonic vibrational polaritons	30
Ab initio quantum dynamics of charge carriers in graphitic carbon nitride nanosheets	30
Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces	30
Some recent developments in auxiliary-field quantum Monte Carlo for real materials	30
The parental active model: A unifying stochastic description of self-propulsion	30
Ground and excited state exciton polarons in monolayer MoSe2	30
Size-dependent dark exciton properties in cesium lead halide perovskite quantum dots	30
Comparing refractive index and density changes with decreasing film thickness in thin supported films across different polymers	30
Nuclear–electronic orbital Ehrenfest dynamics	30
The effect of descriptor choice in machine learning models for ionic liquid melting point prediction	30
Systematic errors in diffusion coefficients from long-time molecular dynamics simulations at constant pressure	29
Nonequilibrium effects of cavity leakage and vibrational dissipation in thermally activated polariton chemistry	29
Off-diagonal derivative discontinuities in the reduced density matrices of electronic systems	29
Multi-faceted spectroscopic mapping of ultrafast nonadiabatic dynamics near conical intersections: A computational study	29
Richardson–Gaudin mean-field for strong correlation in quantum chemistry	29
Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions	29
Facile and quantitative estimation of strain in nanobubbles with arbitrary symmetry in 2D semiconductors verified using hyperspectral nano-optical imaging	29
Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis	29
Charge transfer rate constants for the carotenoid-porphyrin-C60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation	29
Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals	28
Learning intermolecular forces at liquid–vapor interfaces	28
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature	28
Combining phonon accuracy with high transferability in Gaussian approximation potential models	28
An entropy scaling demarcation of gas- and liquid-like fluid behaviors	28
Time reversal symmetry breaking and odd viscosity in active fluids: Green–Kubo and NEMD results	28
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	28
How is CO2 absorbed into a deep eutectic solvent?	28
Machine-learning accelerated geometry optimization in molecular simulation	28
Correlating the antisymmetrized geminal power wave function	28
Computational spectroscopy of complex systems	28
The relevance of electronic perturbations in the warm dense electron gas	27
Viscoelasticity of biomolecular condensates conforms to the Jeffreys model	27
A structural indicator for water built upon potential energy considerations	27
Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules	27
Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study	27
Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers	27
Extended magnesium and calcium force field parameters for accurate ion–nucleic acid interactions in biomolecular simulations	27
Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics	27
Exploring non-linear correlators on AGP	27
stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery	27
Classical molecular dynamics	27
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?	27
Multi-body effects in a coarse-grained protein force field	27
Anomalous dielectric response of nanoconfined water	27
Nonlinear density response from imaginary-time correlation functions: Ab initio path integral Monte Carlo simulations of the warm dense electron gas	27
Translational and reorientational dynamics in deep eutectic solvents	27
Hybrid theoretical models for molecular nanoplasmonics	27
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields	27
Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression	27
Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding	27
The surface states of transition metal X-ides under electrocatalytic conditions	26
Low-frequency Raman spectrum of 2D layered perovskites: Local atomistic motion or superlattice modes?	26
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules	26
Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation	26
Untargeted effects in organic exciton–polariton transient spectroscopy: A cautionary tale	26
Variational coupled cluster for ground and excited states	26
Synthesis and dimensional control of CsPbBr3 perovskite nanocrystals using phosphorous based ligands	26
How sensitive are physical properties of choline chloride–urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood–Buff theory	26
Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer	26
Understanding the chemical contribution to the enhancement mechanism in SERS: Connection with Hammett parameters	26
Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride	26
The performance of CIPSI on the ground state electronic energy of benzene	26
Violation of Hund’s rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods	26
Probing the electrode–solution interfaces in rechargeable batteries by sum-frequency generation spectroscopy	26
A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory	26
Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene	26
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation	26
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	26
Modeling the dielectric constants of crystals using machine learning	26
CAS without SCF—Why to use CASCI and where to get the orbitals	26
Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures	26
Dynamics of water confined in mesopores with variable surface interaction	26
A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen− (n = 3–14) clusters	26