Journal of Computational Chemistry

Article	Citations
	375
	153
	135
Issue Information	108
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	80
	76
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	69
Revisiting the “Cluster‐In‐Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case	61
K 4 Carbon Modifications by Modulating Phonon Eigenvectors	57
FFLUX molecular simulations driven by atomic Gaussian process regression models	56
A density fitting scheme for the fast evaluation of molecular electrostatic potential	55
Front Cover	44
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	35
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	33
Energy and Real Space Characteristics of Non‐Covalent Interactions Across the Periodic Table	33
Front Cover	32
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	31
Quantification of Lewis Acidity and Lewis Basicity: A Density‐Based Reactivity Theory Study	31
REG – CCSD (T): A New Efficient CCSD (T) Approach Accelerated by th	30
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	30
Microcanonical Rate Constants With Rice–Ramsperger–Kassel–Marcus in Eyringpy	28
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid	27
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	26
Accurate and Cost‐Efficient DLPNO‐CCSD(T)‐Based Feller‐Peterson‐Dixon Protocols Calibrated on Association Reactions of Li+ Ion With Mixed Organic Carbonates	26
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	24

Hydrostatic Pressure Effects on the Mechanical, Thermodynamic, Structural, Electronic, and Optical Attributes of AcGaO3: Implications for Renewable Energy Systems	23
A Thorough Systematic Conformational Study of an Experimentally Known Lantern‐Like Superphane	23
Ranking the Properties Important for Understanding Noncovalent Bond Strength	23
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	23
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	22
Issue Information	22
Predicting Ti‐49 NMR Chemical Shift With New NMR ‐ DKH	22
	21
Issue Information	21
Issue Information	21
	21
A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid–water clusters	20
Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients	20
Correlation consistent auxiliary basis sets in density fitting Hartree – Fock : The atoms sodium t	20
Excited state relaxation mechanisms of paracetamol and acetanilide	20
	20
	19
Non‐Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans	19
Issue Information	19
A machine learning potential construction based on radial distribution function sampling	19
Neural graph distance embedding for molecular geometry generation	19
Peri‐Fused Six‐Membered Cyclic Nitrenium Ions ( PCNIs ): Electronic Structure and Aromaticity	18
Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices	18
PyRETIS 3: Conquering rare and slow events without boundaries	18
Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation	18
Machine learning‐assisted search for novel coagulants: When machine learning can be efficient even if data availability is low	18
TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on CspiroO bond dissociation and recovery	18
Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization	18
Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model	17
A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces	17
Electron Upconversion Enables CP and CS Bond Formation Under Mild Oxidative Conditions: A Theoretical Study	17
Counting Active Sites for Nanocatalysis	17
Leveraging the Bias‐Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet‐Triplet Gap Predictions: A Case for Double‐Hybrid DFT	17
Py3BR: A software for computing atomic three‐body recombination rates	17
Thermal Decomposition Simulations of Hydroxylamine Pentazolate With Deep Neural Network Potential	17
	16
Effects of Probe‐Related Correlations on Local Electrostatic Potentials Around DNA	16
	16
	16
	16
	16
Issue Information	16
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	15
	15
Cover Image	15
Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods	15
Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption	15
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	15
Voronota‐LT: Efficient, Flexible, and Solvent‐Aware Tessellation‐Based Analysis of Atomic Interactions	14
Elongation Method‐Based Alternating Multi‐Directional Automated Property Optimization Process and Its Application	14

Correction to “Exploring Lead‐Free Ca 3 BiCl 3	14
An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package	14
The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems	14
Self‐consistent field method for open‐shell systems within the density‐matrix functional theory	13
On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations	13
A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects	13
SeqDPI: A 1D‐CNN approach for predicting binding affinity of kinase inhibitors	13
Redox‐active ligands as a challenge for electronic structure methods	13
AIMD‐Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter‐System Crossing in Photocatalytic Chromophores	13
	13
	12
	12
Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene	12
Theoretical investigation of structure and electronic properties in Cisplatin‐citrate complexes	12
On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds	12
	12
Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry	12
Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency	12
Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals	12
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers	12
	12
Foreword to the special issue on machine learning/artificial intelligence	12
Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles	12
	12
Stability and Reactivity of TiO2n$$ {\left({\mathrm{TiO}}_2\right)}_n $$, n = 1–10, Clusters and Their Interactions With CO2$$ {\mathrm{CO}}_2 $$	11
Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm	11
Theoretical design of new ligands to boost reaction rate and selectivity in palladium‐catalyzed aromatic fluorination	11
Atomic Simulations of Hetero Coalescence of Cu 147 and Ag 147 Clusters	11
Reduction‐Induced Structural and Motional Changes of Plant‐Type Ferredoxin Using Molecular Dynamics and Umbrella Sampling Simulations	11
Theoretical study on the mechanism of alcohol photooxidation on Nb2O5 surface	11
Unveiling the Hypervalent Electronic Structure of Main Group Zwitterions: Ylides or Ylenes? A DFT Study	11
Cover Image	11
	11
Computational assessment of the use of graphene‐based nanosheets as PtII chemotherapeutics delivery systems	11
On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super‐Gaussian Poisson–Boltzmann model	11
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure	10
BinderSpace : A package for sequence space analyses for datasets of affinity‐selected	10
Multiscale modeling of stochastic dynamics processes with MBN Explorer	10
	10
	10
Computational Study of Complexation in LiH:nNH3 (n = 1–4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium Bonds	10
On the Role of Electronic Correlation and State‐Specific Environment Polarization in Singlet–Triplet Gap Inversion	10
MSCMLCIDTI: Drug–Target Interaction Prediction Based on Multiscale Feature Extraction and Deep Interactive Attention Fusion Mechanisms	10
Interrelationships Between Structural, Mechanical, and Electronic Properties in g‐ C 3 N	10
	10
TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input	10
Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study	10
Molecular and Electronic Structure and Properties of the Single Benzene‐Based Fluorophores Containing Guanidine Subunit	10
DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na	10
	10
MzDOCK: A free ready‐to‐use GUI‐based pipeline for molecular docking simulations	9
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions	9
Issue Information	9
Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge6 cluster anions	9
pyHRMC : Hybrid Reverse Monte Carlo for Electron Total Scattering	9
Issue Information	9
Theoretical investigations of the substituent effect on the opto‐electronic properties of the linearly fused napthadithiophene‐based molecules	9
Large scale peptide screening against main protease of SARS CoV‐2	9
Mechanism of the Non‐Kasha Fluorescence in Pyrene	9
First Principles Rovibronic Absorption Spectra of HF Molecule	9
Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3)	9
Photophysics of tzAdenine and tzGuanine fluorescent nucleobases embedded into DNA and RNA	9
A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene	9
	9
Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first princip	9
Modeling pyranose ring pucker in carbohydrates using machine learning and semi‐empirical quantum chemical methods	9
Modeling spin relaxation in complex radical systems using MolSpin	9
Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis	9
The 2,4,6,8‐Tetramethylhomotropyliumdication	9
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	9
Cover Image	9
	9
On the computation of frequency‐dependent molecular magnetizabilities via dynamical charge and current electron densities	9
Qcforever2: Advanced Automation of Quantum Chemistry Computations	9
Growth pattern and electronic and magnetic properties of Cr‐doped silver clusters	9
Automatic generation of complementary auxiliary basis sets for explicitly correlated methods	8
Issue Information	8
Cycloaddition reactions via “on water” protocol reactions: A density functional theory study	8
Issue Information	8
	8

	8
The SHARK integral generation and digestion system	8
On the aromaticity and stability of benzynes in the ground and lowest‐lying triplet excited states	8
Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses	8
Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal	8
Ligand‐stabilized heteronuclear diatomics of group 13 and 15	8
Issue Information	8
	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
Study of mechanical, optical, and thermoelectric characteristics ofBa2XMoO6(X = Zn, Cd) double perovskite for energy harvesting	8
Issue Information	8
Studying the Protein Thermostabilities and Folding Rates by the Interaction Energy Network in Solvent	8
Thermal isomerization rates in retinal analogues using Ab‐Initio molecular dynamics	8
Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations	8
	8
Issue Information	8
Benchmarking biomolecular force field‐based Zn 2+ for mono‐ and bimetallic ligand binding sites	8
Issue Information	8
A neural network potential based on pairwise resolved atomic forces and energies	7
	7
An Investigation of the Structural, Electronic, and Magnetic Properties of VMnGe n	7
Issue Information	7
Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes	7
A formula and numerical study on Ewald 1D summation	7
Issue Information	7
Ab initio electronic absorption spectra of para ‐nitroaniline in different solvents: Intramolecula	7
A coarse‐grained approach toNMR‐data‐assisted modeling of protein structures	7
Issue Information	7
Sparse group selection and analysis offunction‐relatedresidue forprotein‐staterecognition	7
FastMDAnalysis: Software for Automated Analysis of Molecular Dynamics Trajectories	7
Hybrid Unsupervised/Supervised Machine Learning for Identifying Molecular Structural Fingerprints From Ensemble Property	7
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	7
Computational NMR spectroscopy of 205Tl	7
Learning organo‐transition metal catalyzed reactions by graph neural networks	7
DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking	7
	7
An atoms‐in‐molecules characterization of the nature of the OO bond in peroxides and nitroxide dimers	7
	7
Mechanistic Study of the Carbonylation of Aziridines to β‐Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects	7
Molecular adsorption on coinage metal subnanoclusters: ADFT+D3investigation	7
Exploring the Chemical Space of Noncovalent Molecular Clusters Using Automated Cluster Building Algorithm and Neural Network Potential	7
Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation	7
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)	7
Bonding Evolution Theory Study of the [3+2] Cycloaddition Reaction Between Benzonitrile Oxide and Ethylenic Derivatives	7
Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis	7
Ladderenes as Covalently Condensed Acetylene: A DFT Investigation of Gold(I)‐Catalyzed Mechanism, Substituent Effects and Energy Storage Potential	7
Development and Validation of Atomic Group Descriptors for Substituent Effects	7
An Approximate Method for Exploring Nonradiative Decay Pathways From Highly Excited States of Lanthanide Complexes: Application to Luminescent Cerium Complexes	7
Molecular Insights Into the Ionic Assembly of Poly‐Galacturonic Acid Oligomers—Impact of Charge, Ionic Radius, and Polymer Functionalization	7
A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole ( DPP ) systems: Optoelectronic properties and intramolecular c	7
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains	7
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK	7
Issue Information	7
Correction to “Three‐Dimensional Metallic Boron Carbide: Stability and Properties”	7
Electronic and magnetic properties of TATA‐DNA sequence driven by chemical functionalization	7
pyHRSOA and pyTHSOA: Postprocessing Codes for the Computation of Second and Third‐Order Scattering Optical Activities	7
Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies	7
Exploring Lead‐Free Ca3BiCl3‐Based Perovskite Solar Cells: A Computational Comparison of Charge Transport Layers With DFT and SCAPS‐1D	7
	7
Issue Information	7
Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation	7
Delocalization‐ratio analysis of 3‐center bonding in position‐space for closo‐boranes and related systems: Approaching the styx picture and beyond	7
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV ‐2 variants of concern	7
Metadynamics simulations with Bohmian‐style bias potential	7
	7
Tuning Hydrogen Bond Strength in GC ( WC ), GC	6
Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands	6
Foreword to the special issue for Elfi Kraka	6
Mechanistic insights into the role of cyclodextrin in the regioselective radical CH trifluoromethylation of aromatic compounds	6
	6
Tackling Orientational Isomerism in Metal–Organic Frameworks Comprising Low‐Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network Potential	6
Computational Characterization of the Energetics, Structure, and Spectroscopy of Biofuel Precursors: The Case of Furfural‐Acetone‐Furfural	6
Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics	6
Can Water Trigger Room‐Temperature Formation of Benzofuran‐2(3H)‐one Scaffolds From Vinyldiazene Derivatives? Computational Insights Into an Unusual Cyclization	6
	6
An efficient method by combining different basis sets and SAPT levels	6
The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments	6
Fast vibrational analysis of molecular systems	6
Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysis	6
An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess	6
	6
Modulating Carbon Dioxide Hydrate With Ammonium and Phosphonium‐Based Deep Eutectic Solvent: A Molecular Dynamics Study of Cage‐Specific Dissociation Mechanism	6
Efficient Machine Learning Prediction of Solvent‐Dependent 1H NMR Chemical Shifts in Zinc Complexes	6
A Computational Modeling of ADLumin Chemiluminescence: Oxygenation and Dioxetanone Formation	6
On the Bona Fide Sampling of Reaction Candidates in Red Moon Method by Replica‐Exchange Molecular Dynamics Method: REMD	6
Beryllium bonding with noble gas atoms	6
A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides	6
Enhancement of energy decomposition analysis in fragment molecular orbital calculations	6
Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental‐Theoretical Database for Identifying Poisonous and Explosive Substances	6
Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+	6
Modulation of the Product Upon the Reaction of CO2 With Dimethylamine Cluster: A Topological Analysis of the Reaction Mechanism	6
Foreword to the Special Issue for Hans Lischka	6
Spectroscopic Investigation of Thioacrolein by Variational and Perturbational Approaches	6
Restriction on molecular fluxionality by substitution: A case study for the 1,10‐dicyanobullvalene	6
Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study	6