Journal of Computational Chemistry

Article	Citations
	1986
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Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	63
An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine	55
Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation	47
Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies	47
Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions	45
A fast approximate extension of the interacting quantum atoms energy decomposition to excited states	43
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	42
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	40
Front Cover	40
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	37
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	36
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	35
Cover Image	33
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid	32
FFLUX molecular simulations driven by atomic Gaussian process regression models	32
Front Cover	31
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	26
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	25

SEQCROW: AChimeraXbundle to facilitate quantum chemical applications to complex molecular systems	24
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	23
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	22
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A density fitting scheme for the fast evaluation of molecular electrostatic potential	22
Another look at energetically quasi‐degenerate structures of the gold cluster Au27q with q = 1, 0, −1	22
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Dismantlement of ammonia upon interaction with Ben(n ≤ 10) clusters	18
DJMol: An open‐source modeling platform for computational chemistry and materials science with a Python interpreter	18
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PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments	18
Py3BR: A software for computing atomic three‐body recombination rates	17
Neural graph distance embedding for molecular geometry generation	17
Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	17
Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model	17
Machine learning‐assisted search for novel coagulants: When machine learning can be efficient even if data availability is low	17
A machine learning potential construction based on radial distribution function sampling	17
Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients	16
Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited	16
PyRETIS 3: Conquering rare and slow events without boundaries	15
Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization	15
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Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices	15
A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid–water clusters	15
A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces	14
Pseudospectral implementations of long‐range corrected density functional theory	14
Non‐Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans	14
TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on CspiroO bond dissociation and recovery	14
Excited state relaxation mechanisms of paracetamol and acetanilide	14
Elongation Method‐Based Alternating Multi‐Directional Automated Property Optimization Process and Its Application	13
A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects	13
Uncovering Clar's aromatic ‐sextet rule in the Hubbard model using Maximum Probability Domain Partitions	13
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers	13
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Self‐consistent field method for open‐shell systems within the density‐matrix functional theory	13
On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds	13
Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters TM@E10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb)	13
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Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption	13
An ETS‐NOCV‐based computational strategies for the characterization of concerted transition states involving CO2	13
prepareforleap: An automated tool for fast PDB‐to‐parameter generation	13
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Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods	12
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PyUNIxMD: A Python‐based excited state molecular dynamics package	12
Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry	12
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Effects of Probe‐Related Correlations on Local Electrostatic Potentials Around DNA	12
On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations	12
AIMD‐Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter‐System Crossing in Photocatalytic Chromophores	12
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An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package	11
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SeqDPI: A 1D‐CNN approach for predicting binding affinity of kinase inhibitors	11
Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces	11
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Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures	11
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The Influence of the Solvation on the Bonding of Molecular Complexes of Diatomic Halogens With Nitrogen‐Containing Donors and Their Stability With Respect to the Heterolytic Halogen‐Halogen Bond Split	11
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The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems	11
Redox‐active ligands as a challenge for electronic structure methods	11
A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3	11
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure	10
Molecular and Electronic Structure and Properties of the Single Benzene‐Based Fluorophores Containing Guanidine Subunit	10
Computational assessment of the use of graphene‐based nanosheets as PtII chemotherapeutics delivery systems	10
Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency	10
BF3‐CatalyzedMukaiyama aldol reaction of acetaldehyde with 2‐siloxy‐1‐propene	10
Computational Study of Complexation in LiH:nNH3 (n = 1–4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium Bonds	10
Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry	10
Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method	10
BinderSpace: A package for sequence space analyses for datasets of affinity‐selected oligonucleotides and peptide‐based molecules	10
Endo‐ and exohedral complexes of superphane with cations	10
Exploring the molecular basis of UG‐rich RNA recognition by the human splicing factor TDP‐43 using molecular dynamics simulation and free energy calculation	10
Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications	10
Foreword to the special issue on machine learning/artificial intelligence	10
TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input	10
Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles	10
Theoretical study on the mechanism of alcohol photooxidation on Nb2O5 surface	10
Mechanism of the Non‐Kasha Fluorescence in Pyrene	9
Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study	9
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On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super‐Gaussian Poisson–Boltzmann model	9
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Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge6 cluster anions	9
A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene	9
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Theoretical design of new ligands to boost reaction rate and selectivity in palladium‐catalyzed aromatic fluorination	9
Multiscale modeling of stochastic dynamics processes with MBN Explorer	9
Unveiling the Hypervalent Electronic Structure of Main Group Zwitterions: Ylides or Ylenes? A DFT Study	9
Theoretical investigation of structure and electronic properties in Cisplatin‐citrate complexes	9
Thermostabilization mechanisms in thermophilic versus mesophilic three‐helix bundle proteins	9
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Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene	9
Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm	9
Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals	9
DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable Ener	9
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Qcforever2: Advanced Automation of Quantum Chemistry Computations	8
Ladderenes as Covalently Condensed Acetylene: A DFT Investigation of Gold(I)‐Catalyzed Mechanism, Substituent Effects and Energy Storage Potential	8
Rational design of iron catalysts for C–X bond activation	8
Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis	8
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions	8
Folding molecular dynamics simulation of T‐peptide, a HIV viral entry inhibitor: Structure, dynamics, and comparison with the experimental data	8
On the computation of frequency‐dependent molecular magnetizabilities via dynamical charge and current electron densities	8
Large scale peptide screening against main protease of SARS CoV‐2	8
Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3)	8
MzDOCK: A free ready‐to‐use GUI‐based pipeline for molecular docking simulations	8
On the aromaticity and stability of benzynes in the ground and lowest‐lying triplet excited states	8
Modeling spin relaxation in complex radical systems using MolSpin	8
Study of mechanical, optical, and thermoelectric characteristics ofBa2XMoO6(X = Zn, Cd) double perovskite for energy harvesting	8
Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first princip	8
All‐atom simulations of the trimeric spike protein of SARS‐CoV‐2 in aqueous medium: Nature of interactions, conformational stability and free energy diagrams for conformational t	8
Theoretical investigations of the substituent effect on the opto‐electronic properties of the linearly fused napthadithiophene‐based molecules	8
Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites	8
CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol	8
The SHARK integral generation and digestion system	8

Modeling pyranose ring pucker in carbohydrates using machine learning and semi‐empirical quantum chemical methods	8
Growth pattern and electronic and magnetic properties of Cr‐doped silver clusters	8
Photophysics of tzAdenine and tzGuanine fluorescent nucleobases embedded into DNA and RNA	8
A DFT and kinetic study: Is it possible to prepare epoxides without catalysts using the in‐situ generated peroxy radicals or peroxides by one‐step method?	8
Small lithium‐chloride clusters: Superalkalis, superhalogens, supersalts and nanocrystals	8
Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo	8
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Studying the Protein Thermostabilities and Folding Rates by the Interaction Energy Network in Solvent	7
FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program	7
Ab initio electronic absorption spectra of para‐nitroaniline in different solvents: Intramolecular charge transfer effects	7
DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking	7
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An atoms‐in‐molecules characterization of the nature of the OO bond in peroxides and nitroxide dimers	7
A theoretical investigation into gallic acid pyrolysis	7
A formula and numerical study on Ewald 1D summation	7
Mechanistic Study of the Carbonylation of Aziridines to β‐Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects	7
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MCML: Combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation	7
The Pfizer Crystal Structure Database: An essential tool for structure‐based design at Pfizer	7
Metadynamics simulations with Bohmian‐style bias potential	7
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Development and Validation of Atomic Group Descriptors for Substituent Effects	6
Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes	6
XEDA, a fast and multipurpose energy decomposition analysis program	6
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK	6
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)	6
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Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands	6
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CellSys: An open‐source tool for building initial structures for bio‐membranes and drug‐delivery systems	6
Molecular adsorption on coinage metal subnanoclusters: ADFT+D3investigation	6
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Electronic and magnetic properties of TATA‐DNA sequence driven by chemical functionalization	6
Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride	6
Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies	6
Learning organo‐transition metal catalyzed reactions by graph neural networks	6
Delocalization‐ratio analysis of 3‐center bonding in position‐space for closo‐boranes and related systems: Approaching the styx picture and beyond	6
Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations	6
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Sparse group selection and analysis offunction‐relatedresidue forprotein‐staterecognition	6
A neural network potential based on pairwise resolved atomic forces and energies	6
The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments	6
A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects	6
Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study	6
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Investigation of water substitution at RuII complexes by conceptual density function theory approach	6
Hybrid Unsupervised/Supervised Machine Learning for Identifying Molecular Structural Fingerprints From Ensemble Property	6
A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides	6
Computational NMR spectroscopy of 205Tl	6
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains	6
Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses	6
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Automatic generation of complementary auxiliary basis sets for explicitly correlated methods	6
An efficient method by combining different basis sets and SAPT levels	6
Cycloaddition reactions via “on water” protocol reactions: A density functional theory study	6
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Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities	6
Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal	6
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Thermal isomerization rates in retinal analogues using Ab‐Initio molecular dynamics	6
Beryllium bonding with noble gas atoms	6
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Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	6
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Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η1‐C3O2 and the inserted ketenylidene complexes OCTMCCO	6
Ligand‐stabilized heteronuclear diatomics of group 13 and 15	6
Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis	6
A coarse‐grained approach toNMR‐data‐assisted modeling of protein structures	6
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	6
Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation	6
Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation	6
Enhancement of energy decomposition analysis in fragment molecular orbital calculations	6
Computing Accurate & Reliable Rovibrational Spectral Data for Aluminum‐Bearing Molecules	5
Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy	5
PSSKB: A Web Application to Study Protein Structures	5
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Bonding situations in tricoordinated beryllium phenyl complexes	5
On the axial chirality of leucoindigo	5
Analytical First Derivatives of the SCF Energy for the Conductor‐Like Polarizable Continuum Model With Non‐Static Radii	5
Unraveling Solvent and Substituent Effects in the Photodynamics of Light‐Dependent Microtubule Inhibitors for Cancer Phototherapy	5
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Ultrafast Dynamics of Diketopyrrolopyrrole Dimers	5
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Predicting antibiotic resistance in complex protein targets using alchemical free energy methods	5
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