Journal of Computational Chemistry

Article	Citations
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A fast approximate extension of the interacting quantum atoms energy decomposition to excited states	53
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	53
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	50
Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies	48
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	44
Front Cover	43
FFLUX molecular simulations driven by atomic Gaussian process regression models	41
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	41
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	41
Front Cover	37
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	37
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid	27
Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions	26
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	26
Quantification of Lewis Acidity and Lewis Basicity: A Density‐Based Reactivity Theory Study	26
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	24
Ranking the Properties Important for Understanding Noncovalent Bond Strength	24
Revisiting the “Cluster‐In‐Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case	23

Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	23
Hydrostatic Pressure Effects on the Mechanical, Thermodynamic, Structural, Electronic, and Optical Attributes of AcGaO3: Implications for Renewable Energy Systems	23
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	20
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A density fitting scheme for the fast evaluation of molecular electrostatic potential	20
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Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	18
Dismantlement of ammonia upon interaction with Ben(n ≤ 10) clusters	18
Py3BR: A software for computing atomic three‐body recombination rates	17
Neural graph distance embedding for molecular geometry generation	17
PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments	17
Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices	16
Peri‐Fused Six‐Membered Cyclic Nitrenium Ions (PCNIs): Electronic Structure and Aromaticity	16
Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited	16
TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on CspiroO bond dissociation and recovery	16
Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients	16
Machine learning‐assisted search for novel coagulants: When machine learning can be efficient even if data availability is low	16
A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid–water clusters	15
Non‐Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans	15
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A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces	15
PyRETIS 3: Conquering rare and slow events without boundaries	15
Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization	15
Self‐consistent field method for open‐shell systems within the density‐matrix functional theory	14
A machine learning potential construction based on radial distribution function sampling	14
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Excited state relaxation mechanisms of paracetamol and acetanilide	14
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Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model	14
Elongation Method‐Based Alternating Multi‐Directional Automated Property Optimization Process and Its Application	13
Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods	13
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On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds	13
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	13
AIMD‐Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter‐System Crossing in Photocatalytic Chromophores	13
Effects of Probe‐Related Correlations on Local Electrostatic Potentials Around DNA	13
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Uncovering Clar's aromatic ‐sextet rule in the Hubbard model using Maximum Probability Domain Partitions	13
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Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption	13
SeqDPI: A 1D‐CNN approach for predicting binding affinity of kinase inhibitors	13
On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations	13
An ETS‐NOCV‐based computational strategies for the characterization of concerted transition states involving CO2	13
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An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package	12
Voronota‐LT: Efficient, Flexible, and Solvent‐Aware Tessellation‐Based Analysis of Atomic Interactions	12
Redox‐active ligands as a challenge for electronic structure methods	12
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Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers	12
The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems	12
prepareforleap: An automated tool for fast PDB‐to‐parameter generation	12
A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects	12
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	12
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Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters TM@E10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb)	12
Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry	12
A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3	11
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Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry	11
TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input	11
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Foreword to the special issue on machine learning/artificial intelligence	11
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Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene	11
Theoretical investigation of structure and electronic properties in Cisplatin‐citrate complexes	10
Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals	10
MSCMLCIDTI: Drug–Target Interaction Prediction Based on Multiscale Feature Extraction and Deep Interactive Attention Fusion Mechanisms	10
Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency	10
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure	10
Theoretical design of new ligands to boost reaction rate and selectivity in palladium‐catalyzed aromatic fluorination	10
On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super‐Gaussian Poisson–Boltzmann model	10
Reduction‐Induced Structural and Motional Changes of Plant‐Type Ferredoxin Using Molecular Dynamics and Umbrella Sampling Simulations	10
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Computational Study of Complexation in LiH:nNH3 (n = 1–4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium Bonds	10
Molecular and Electronic Structure and Properties of the Single Benzene‐Based Fluorophores Containing Guanidine Subunit	10
Unveiling the Hypervalent Electronic Structure of Main Group Zwitterions: Ylides or Ylenes? A DFT Study	10
Computational assessment of the use of graphene‐based nanosheets as PtII chemotherapeutics delivery systems	10
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DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable Ener	9
BF3‐CatalyzedMukaiyama aldol reaction of acetaldehyde with 2‐siloxy‐1‐propene	9
Multiscale modeling of stochastic dynamics processes with MBN Explorer	9
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Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions	9
A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene	9
BinderSpace: A package for sequence space analyses for datasets of affinity‐selected oligonucleotides and peptide‐based molecules	9
Endo‐ and exohedral complexes of superphane with cations	9
Theoretical study on the mechanism of alcohol photooxidation on Nb2O5 surface	9
Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles	9
Qcforever2: Advanced Automation of Quantum Chemistry Computations	9
Mechanism of the Non‐Kasha Fluorescence in Pyrene	9
Thermostabilization mechanisms in thermophilic versus mesophilic three‐helix bundle proteins	9
Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method	9
Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study	9
Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm	9
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Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo	8
The 2,4,6,8‐Tetramethylhomotropyliumdication	8
MzDOCK: A free ready‐to‐use GUI‐based pipeline for molecular docking simulations	8
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Modeling pyranose ring pucker in carbohydrates using machine learning and semi‐empirical quantum chemical methods	8
Modeling spin relaxation in complex radical systems using MolSpin	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
Large scale peptide screening against main protease of SARS CoV‐2	8
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On the aromaticity and stability of benzynes in the ground and lowest‐lying triplet excited states	8
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The SHARK integral generation and digestion system	8
Growth pattern and electronic and magnetic properties of Cr‐doped silver clusters	8
Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites	8
Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first princip	8
CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol	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
On the computation of frequency‐dependent molecular magnetizabilities via dynamical charge and current electron densities	8
Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3)	8
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Study of mechanical, optical, and thermoelectric characteristics ofBa2XMoO6(X = Zn, Cd) double perovskite for energy harvesting	8
Rational design of iron catalysts for C–X bond activation	8
Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis	8
Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge6 cluster anions	8
Photophysics of tzAdenine and tzGuanine fluorescent nucleobases embedded into DNA and RNA	8
Folding molecular dynamics simulation of T‐peptide, a HIV viral entry inhibitor: Structure, dynamics, and comparison with the experimental data	8
Delocalization‐ratio analysis of 3‐center bonding in position‐space for closo‐boranes and related systems: Approaching the styx picture and beyond	7
Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation	7
pyHRSOA and pyTHSOA: Postprocessing Codes for the Computation of Second and Third‐Order Scattering Optical Activities	7
Metadynamics simulations with Bohmian‐style bias potential	7
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Mechanistic Study of the Carbonylation of Aziridines to β‐Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects	7
Electronic and magnetic properties of TATA‐DNA sequence driven by chemical functionalization	7
Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal	7
Ligand‐stabilized heteronuclear diatomics of group 13 and 15	7
A formula and numerical study on Ewald 1D summation	7
Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations	7
Studying the Protein Thermostabilities and Folding Rates by the Interaction Energy Network in Solvent	7
Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies	7
Cycloaddition reactions via “on water” protocol reactions: A density functional theory study	7
Ab initio electronic absorption spectra of para‐nitroaniline in different solvents: Intramolecular charge transfer effects	7
Correction to “Three‐Dimensional Metallic Boron Carbide: Stability and Properties”	7
Thermal isomerization rates in retinal analogues using Ab‐Initio molecular dynamics	7
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK	7
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Hybrid Unsupervised/Supervised Machine Learning for Identifying Molecular Structural Fingerprints From Ensemble Property	7
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FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program	7
A theoretical investigation into gallic acid pyrolysis	7
Automatic generation of complementary auxiliary basis sets for explicitly correlated methods	7
Computational NMR spectroscopy of 205Tl	7
An atoms‐in‐molecules characterization of the nature of the OO bond in peroxides and nitroxide dimers	7
Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses	7
Molecular adsorption on coinage metal subnanoclusters: ADFT+D3investigation	7
Ladderenes as Covalently Condensed Acetylene: A DFT Investigation of Gold(I)‐Catalyzed Mechanism, Substituent Effects and Energy Storage Potential	7
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Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation	7
The Pfizer Crystal Structure Database: An essential tool for structure‐based design at Pfizer	7
A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects	7
A coarse‐grained approach toNMR‐data‐assisted modeling of protein structures	7
A neural network potential based on pairwise resolved atomic forces and energies	7
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DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking	6
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Beryllium bonding with noble gas atoms	6
XEDA, a fast and multipurpose energy decomposition analysis program	6
Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities	6
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Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study	6
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Enhancement of energy decomposition analysis in fragment molecular orbital calculations	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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Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes	6
CellSys: An open‐source tool for building initial structures for bio‐membranes and drug‐delivery systems	6
Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η1‐C3O2 and the inserted ketenylidene complexes OCTMCCO	6
Development and Validation of Atomic Group Descriptors for Substituent Effects	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 Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides	6
An efficient method by combining different basis sets and SAPT levels	6
Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis	6
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	6
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Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride	6
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Learning organo‐transition metal catalyzed reactions by graph neural networks	6
Investigation of water substitution at RuII complexes by conceptual density function theory approach	6
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Bonding Evolution Theory Study of the [3+2] Cycloaddition Reaction Between Benzonitrile Oxide and Ethylenic Derivatives	6
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	6
Sparse group selection and analysis offunction‐relatedresidue forprotein‐staterecognition	6
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Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains	6
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)	6
Assessing the Catalytic Potential of Novel ADAP‐M (M = Cu, Ag, Au) Catalysts in [3 + 2] Cycloaddition Reactions	6
Water/organic liquid interface properties with amine, carboxyl, thiol, and methyl terminal groups as seen from MD simulations	5
Aluminabenzene‐based Lewis superacids and weakly coordinating anions	5
A density‐fitting implementation of the density‐based basis‐set correction method	5
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Mechanisms of CH4 activation over oxygen‐preadsorbed transition metals by ReaxFF and AIMD simulations	5
The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions	5
On the axial chirality of leucoindigo	5
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Adaptive σ aromaticity in the rhenacyclopropene rings	5
Predicting antibiotic resistance in complex protein targets using alchemical free energy methods	5
Bonding situations in tricoordinated beryllium phenyl complexes	5
Systematic improvement of empirical energy functions in the era of machine learning	5
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