Journal of Chemical Physics

Article	Citations
The ORCA quantum chemistry program package	1926
Scalable molecular dynamics on CPU and GPU architectures with NAMD	1533
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations	1376
Quantum ESPRESSO toward the exascale	797
Recent developments in the general atomic and molecular electronic structure system	723
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations	616
The Molpro quantum chemistry package	603
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package	523
PSI4 1.4: Open-source software for high-throughput quantum chemistry	436
NWChem: Past, present, and future	418
Recent developments in the PySCF program package	392
Coupled-cluster techniques for computational chemistry: The CFOUR program package	364
TRAVIS—A free analyzer for trajectories from molecular simulation	343
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method	295
Modern quantum chemistry with [Open]Molcas	278
Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS	273
Siesta: Recent developments and applications	228
Numerically “exact” approach to open quantum dynamics: The hierarchical equations of motion (HEOM)	218
A fast and high-quality charge model for the next generation general AMBER force field	195
The DIRAC code for relativistic molecular calculations	189
CHARMM-GUI supports the Amber force fields	175
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features	149
Plasmonic hot electrons for sensing, photodetection, and solar energy applications: A perspective	142
An accurate and transferable machine learning potential for carbon	138
The CRYSTAL code, 1976–2020 and beyond, a long story	131

Pressure control using stochastic cell rescaling	113
Perspective on integrating machine learning into computational chemistry and materials science	109
Conformational transition of SARS-CoV-2 spike glycoprotein between its closed and open states	105
Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches	101
Coarse graining molecular dynamics with graph neural networks	100
The ONETEP linear-scaling density functional theory program	91
Δ -machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory	90
ReSpect: Relativistic spectroscopy DFT program package	88
Liquid–liquid transition and polyamorphism	88
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units	86
The physics of active polymers and filaments	85
From orbitals to observables and back	85
Variational and diffusion quantum Monte Carlo calculations with the CASINO code	83
Simple model for the electric field and spatial distribution of ions in a microdroplet	83
Intermolecular interactions in optical cavities: An ab initio QED study	81
On the origin of ground-state vacuum-field catalysis: Equilibrium consideration	81
Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3	81
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo	81
Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular dynamics trajectories	76
Optical properties of charged excitons in two-dimensional semiconductors	76
Polaritonic normal modes in transition state theory	75
Peptide Gaussian accelerated molecular dynamics (Pep-GaMD): Enhanced sampling and free energy and kinetics calculations of peptide binding	74
Characterization of charge carrier behavior in photocatalysis using transient absorption spectroscopy	72
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications	70
Diffusion with resetting in a logarithmic potential	69
Operator learning for predicting multiscale bubble growth dynamics	69
Committee neural network potentials control generalization errors and enable active learning	69
Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials	68
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations	67
e T 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods	67
Dyson-orbital concepts for description of electrons in molecules	66
An improved chain of spheres for exchange algorithm	65
Fitting potential energy surfaces with fundamental invariant neural network. II. Generating fundamental invariants for molecular systems with up to ten atoms	65
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles	64
Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime	64
A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization	62
When do short-range atomistic machine-learning models fall short?	61
Inverse methods for design of soft materials	60
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations	59
A deep potential model with long-range electrostatic interactions	59
Inertial self-propelled particles	58
Hierarchical machine learning of potential energy surfaces	58
NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods	57
Essentials of relativistic quantum chemistry	57
Assessing the Tamm–Dancoff approximation, singlet–singlet, and singlet–triplet excitations with the latest long-range corrected double-hybrid density functionals	55
Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond	53
Large scale and linear scaling DFT with the CONQUEST code	53
Ion transport in small-molecule and polymer electrolytes	53
Machine learning interatomic potential developed for molecular simulations on thermal properties of β-Ga2O3	53
Operando Raman spectroscopy tracks oxidation-state changes in an amorphous Co oxide material for electrocatalysis of the oxygen evolution reaction	51

Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation	51
State predictive information bottleneck	51
Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space	51
Toward empirical force fields that match experimental observables	50
Low communication high performance ab initio density matrix renormalization group algorithms	50
Uncertainty estimation for molecular dynamics and sampling	49
Titratable Martini model for constant pH simulations	49
Assessing the structural heterogeneity of supercooled liquids through community inference	49
Tip-enhanced Raman spectroscopy: Chemical analysis with nanoscale to angstrom scale resolution	48
Multiple spin–phonon relaxation pathways in a Kramer single-ion magnet	48
An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory	48
Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors	48
Recursive evaluation and iterative contraction of N-body equivariant features	47
Theory of ion aggregation and gelation in super-concentrated electrolytes	46
Toward rapid infectious disease diagnosis with advances in surface-enhanced Raman spectroscopy	46
Understanding noncovalent bonds and their controlling forces	46
Phase separation vs aggregation behavior for model disordered proteins	46
Development of nuclear basis sets for multicomponent quantum chemistry methods	46
Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry	45
A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations	45
Optimal estimates of self-diffusion coefficients from molecular dynamics simulations	45
An accurate machine-learning calculator for optimization of Li-ion battery cathodes	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
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems	44
Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach	43
Deep eutectic solvents—The vital link between ionic liquids and ionic solutions	43
The effects of monovalent metal cations on the crystal and electronic structures of Cs2MBiCl6 (M = Ag, Cu, Na, K, Rb, and Cs) perovskites	43
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory	43
Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitors	42
Membrane permeability of small molecules from unbiased molecular dynamics simulations	42
Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations	41
Automatically growing global reactive neural network potential energy surfaces: A trajectory-free active learning strategy	41
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry	41
Hybrid methods for combined experimental and computational determination of protein structure	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
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials	41
DeePMD-kit v2: A software package for deep potential models	41
Targeted free energy estimation via learned mappings	41
A new method to improve the numerical stability of the hierarchical equations of motion for discrete harmonic oscillator modes	40
Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics	40
Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis	40
A symmetry-orientated divide-and-conquer method for crystal structure prediction	40
Quantum computation of dominant products in lithium–sulfur batteries	40
Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption	39
Requirements for an accurate dispersion-corrected density functional	39
How good are polarizable and flexible models for water: Insights from a many-body perspective	39
Dynamics and spectroscopy of molecular ensembles in a lossy microcavity	39
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo	38
Dynamics of poly[n]catenane melts	38
A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity	38
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy	38
Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors	37
Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states	37
Ensemble learning of coarse-grained molecular dynamics force fields with a kernel approach	37
Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions	37
Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability	37
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+	37
Machine learning meets chemical physics	37
Multiscale modeling of genome organization with maximum entropy optimization	37
Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space	37
A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations	36
Dynamical phase diagram of an auto-regulating gene in fast switching conditions	36
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition	36
Molecular vibrational polariton: Its dynamics and potentials in novel chemistry and quantum technology	36
Core level photoelectron spectroscopy of heterogeneous reactions at liquid–vapor interfaces: Current status, challenges, and prospects	36
Generalization of the hierarchical equations of motion theory for efficient calculations with arbitrary correlation functions	36
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks	35
SAPT codes for calculations of intermolecular interaction energies	35
On the advantages of exploiting memory in Markov state models for biomolecular dynamics	35
Optimization and validation of a deep learning CuZr atomistic potential: Robust applications for crystalline and amorphous phases with near-DFT accuracy	35
The Young–Laplace equation for a solid–liquid interface	35
Machine learning prediction of self-diffusion in Lennard-Jones fluids	35
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings	35
Machine learning implicit solvation for molecular dynamics	35
Light–matter interaction of a molecule in a dissipative cavity from first principles	35
Theory of vibrational polariton chemistry in the collective coupling regime	34
Restricted configuration path integral Monte Carlo	34

Electronic structure software	34
Low-energy quasilocalized excitations in structural glasses	34
Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization	34
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation	34
PASP: Property analysis and simulation package for materials	34
Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation	34
Full-frequency GW without frequency	33
Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping	33
The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications	33
Abundance of cavity-free polaritonic states in resonant materials and nanostructures	33
Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms	33
Kinetic pathways of water exchange in the first hydration shell of magnesium	33
Artificial neural networks for predicting charge transfer coupling	33
Semiconductor nanocrystal photocatalysis for the production of solar fuels	33
Quasi-one-dimensional Sb2(S,Se)3 alloys as bandgap-tunable and defect-tolerant photocatalytic semiconductors	33
Vapor–liquid equilibrium of water with the MB-pol many-body potential	33
Fast dynamics in a model metallic glass-forming material	32
Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of experiments	32
Efficient implementation of atom-density representations	32
Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50	32
Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavities	31
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations	31
A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study	31
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm	31
Entangled two-photon absorption by atoms and molecules: A quantum optics tutorial	31
Space-dependent diffusion with stochastic resetting: A first-passage study	31
Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation	30
Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules	30
The parental active model: A unifying stochastic description of self-propulsion	30
Solid-like mean-square displacement in glass-forming liquids	30
An analytical theory to describe sequence-specific inter-residue distance profiles for polyampholytes and intrinsically disordered proteins	30
Some recent developments in auxiliary-field quantum Monte Carlo for real materials	30
The shape of the electric dipole function determines the sub-picosecond dynamics of anharmonic vibrational polaritons	30
Ground and excited state exciton polarons in monolayer MoSe2	30
Temperature dependence on bandgap of semiconductor photocatalysts	30
Simulating photodissociation reactions in bad cavities with the Lindblad equation	30
Two-dimensional terahertz spectroscopy of condensed-phase molecular systems	30
Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems	30
The seven deadly sins: When computing crystal nucleation rates, the devil is in the details	29
Off-diagonal derivative discontinuities in the reduced density matrices of electronic systems	29
Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges	29
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
Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis	29
The effect of descriptor choice in machine learning models for ionic liquid melting point prediction	29
Multi-faceted spectroscopic mapping of ultrafast nonadiabatic dynamics near conical intersections: A computational study	29
Exactly solvable models of stochastic gene expression	29
Comparing refractive index and density changes with decreasing film thickness in thin supported films across different polymers	29
Competition of Dexter, Förster, and charge transfer pathways for quantum dot sensitized triplet generation	28
Size-dependent dark exciton properties in cesium lead halide perovskite quantum dots	28
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature	28
The first microsolvation step for furans: New experiments and benchmarking strategies	28
Combining phonon accuracy with high transferability in Gaussian approximation potential models	28
Nuclear–electronic orbital Ehrenfest dynamics	28
How is CO2 absorbed into a deep eutectic solvent?	28
Facile and quantitative estimation of strain in nanobubbles with arbitrary symmetry in 2D semiconductors verified using hyperspectral nano-optical imaging	28
Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions	28
Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study	27
Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression	27
An entropy scaling demarcation of gas- and liquid-like fluid behaviors	27
Richardson–Gaudin mean-field for strong correlation in quantum chemistry	27
Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics	27
Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules	27
Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals	27
Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers	27
Learning intermolecular forces at liquid–vapor interfaces	27
Extended magnesium and calcium force field parameters for accurate ion–nucleic acid interactions in biomolecular simulations	27
Ab initio quantum dynamics of charge carriers in graphitic carbon nitride nanosheets	27
Computational spectroscopy of complex systems	27
Multi-body effects in a coarse-grained protein force field	27
Machine-learning accelerated geometry optimization in molecular simulation	27
Time reversal symmetry breaking and odd viscosity in active fluids: Green–Kubo and NEMD results	27
Correlating the antisymmetrized geminal power wave function	27
stk: An extendable Python framework for automated molecular and supramolecular structure assembly and discovery	27
Hybrid theoretical models for molecular nanoplasmonics	27
Probing the electrode–solution interfaces in rechargeable batteries by sum-frequency generation spectroscopy	26
Classical molecular dynamics	26
Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer	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
The performance of CIPSI on the ground state electronic energy of benzene	26
Nonlinear density response from imaginary-time correlation functions: Ab initio path integral Monte Carlo simulations of the warm dense electron gas	26
Variational coupled cluster for ground and excited states	26
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields	26
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?	26
Understanding the chemical contribution to the enhancement mechanism in SERS: Connection with Hammett parameters	26
Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding	26
Modeling the dielectric constants of crystals using machine learning	26
Exploring non-linear correlators on AGP	26
A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory	26
Quantum dynamics origin of high photocatalytic activity of mixed-phase anatase/rutile TiO2	26
Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces	26
Low-frequency Raman spectrum of 2D layered perovskites: Local atomistic motion or superlattice modes?	26
Violation of Hund’s rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods	26
Translational and reorientational dynamics in deep eutectic solvents	26
Charge transfer rate constants for the carotenoid-porphyrin-C60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation	25