Journal of Computational Chemistry

Article	Citations
Issue Information	2545
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Issue Information	98
Hydrostatic Pressure Effects on the Mechanical, Thermodynamic, Structural, Electronic, and Optical Attributes of AcGaO3: Implications for Renewable Energy Systems	67
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	63
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Quantification of Lewis Acidity and Lewis Basicity: A Density‐Based Reactivity Theory Study	55
Front Cover	52
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	46
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid	45
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	44
FFLUX molecular simulations driven by atomic Gaussian process regression models	42
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	28
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	28
Front Cover	28
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	28
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	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
Revisiting the “Cluster‐In‐Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case	26
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	25
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	25
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	23
Ranking the Properties Important for Understanding Noncovalent Bond Strength	22

Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions	22
A fast approximate extension of the interacting quantum atoms energy decomposition to excited states	22
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Excited state relaxation mechanisms of paracetamol and acetanilide	20
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A density fitting scheme for the fast evaluation of molecular electrostatic potential	20
Non‐Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans	19
Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited	18
A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces	18
Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients	18
Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices	18
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Neural graph distance embedding for molecular geometry generation	17
A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid–water clusters	17
Dismantlement of ammonia upon interaction with Ben(n ≤ 10) clusters	17
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Py3BR: A software for computing atomic three‐body recombination rates	16
PyRETIS 3: Conquering rare and slow events without boundaries	16
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Peri‐Fused Six‐Membered Cyclic Nitrenium Ions (PCNIs): Electronic Structure and Aromaticity	16
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Machine learning‐assisted search for novel coagulants: When machine learning can be efficient even if data availability is low	15
Leveraging the Bias‐Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet‐Triplet Gap Predictions: A Case for Double‐Hybrid DFT	15
PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments	15
Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model	15
Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	15
TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on CspiroO bond dissociation and recovery	15
A machine learning potential construction based on radial distribution function sampling	15
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Effects of Probe‐Related Correlations on Local Electrostatic Potentials Around DNA	14
Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation	14
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SeqDPI: A 1D‐CNN approach for predicting binding affinity of kinase inhibitors	14
Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization	14
Elongation Method‐Based Alternating Multi‐Directional Automated Property Optimization Process and Its Application	14
Self‐consistent field method for open‐shell systems within the density‐matrix functional theory	14
Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry	13
Uncovering Clar's aromatic ‐sextet rule in the Hubbard model using Maximum Probability Domain Partitions	13
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An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package	13
Redox‐active ligands as a challenge for electronic structure methods	13
Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods	13
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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	13
The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems	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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A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects	13
An ETS‐NOCV‐based computational strategies for the characterization of concerted transition states involving CO2	13
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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On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations	12
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Correction to “Exploring Lead‐Free Ca3BiCl3‐Based Perovskite Solar Cells: A Computational Comparison of Charge Transport Layers With DFT and SCAPS	12
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Voronota‐LT: Efficient, Flexible, and Solvent‐Aware Tessellation‐Based Analysis of Atomic Interactions	12
prepareforleap: An automated tool for fast PDB‐to‐parameter generation	12
AIMD‐Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter‐System Crossing in Photocatalytic Chromophores	12
Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption	12
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A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3	11
Foreword to the special issue on machine learning/artificial intelligence	11
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers	11
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Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene	11
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Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry	11
Multiscale modeling of stochastic dynamics processes with MBN Explorer	10
MSCMLCIDTI: Drug–Target Interaction Prediction Based on Multiscale Feature Extraction and Deep Interactive Attention Fusion Mechanisms	10
On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super‐Gaussian Poisson–Boltzmann model	10
Endo‐ and exohedral complexes of superphane with cations	10
Theoretical study on the mechanism of alcohol photooxidation on Nb2O5 surface	10
Computational assessment of the use of graphene‐based nanosheets as PtII chemotherapeutics delivery systems	10
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure	10
Computational Study of Complexation in LiH:nNH3 (n = 1–4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium Bonds	10
Unveiling the Hypervalent Electronic Structure of Main Group Zwitterions: Ylides or Ylenes? A DFT Study	10
Stability and Reactivity of TiO2n$$ {\left({\mathrm{TiO}}_2\right)}_n $$, n = 1–10, Clusters and Their Interactions With CO2$$ {\mathrm{CO}}_2 $$	10
Reduction‐Induced Structural and Motional Changes of Plant‐Type Ferredoxin Using Molecular Dynamics and Umbrella Sampling Simulations	10
BF3‐CatalyzedMukaiyama aldol reaction of acetaldehyde with 2‐siloxy‐1‐propene	10
BinderSpace: A package for sequence space analyses for datasets of affinity‐selected oligonucleotides and peptide‐based molecules	10
Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles	10
Theoretical design of new ligands to boost reaction rate and selectivity in palladium‐catalyzed aromatic fluorination	10
Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals	10
Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm	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
Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method	10
Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency	10
Theoretical investigation of structure and electronic properties in Cisplatin‐citrate complexes	10
Molecular and Electronic Structure and Properties of the Single Benzene‐Based Fluorophores Containing Guanidine Subunit	10
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A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene	9
Rational design of iron catalysts for C–X bond activation	9
Theoretical investigations of the substituent effect on the opto‐electronic properties of the linearly fused napthadithiophene‐based molecules	9
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?	9
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Interrelationships Between Structural, Mechanical, and Electronic Properties in g‐ C 3 N	9
Atomic Simulations of Hetero Coalescence of Cu 147 and Ag 147 Clusters	9
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions	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
Photophysics of tzAdenine and tzGuanine fluorescent nucleobases embedded into DNA and RNA	9
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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
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Modeling pyranose ring pucker in carbohydrates using machine learning and semi‐empirical quantum chemical methods	9
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On the computation of frequency‐dependent molecular magnetizabilities via dynamical charge and current electron densities	9
Large scale peptide screening against main protease of SARS CoV‐2	9
Qcforever2: Advanced Automation of Quantum Chemistry Computations	9
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Mechanism of the Non‐Kasha Fluorescence in Pyrene	9
Study of mechanical, optical, and thermoelectric characteristics ofBa2XMoO6(X = Zn, Cd) double perovskite for energy harvesting	8
CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol	8
Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis	8
The SHARK integral generation and digestion system	8
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MzDOCK: A free ready‐to‐use GUI‐based pipeline for molecular docking simulations	8
Thermostabilization mechanisms in thermophilic versus mesophilic three‐helix bundle proteins	8
Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites	8

Modeling spin relaxation in complex radical systems using MolSpin	8
Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first princip	8
On the aromaticity and stability of benzynes in the ground and lowest‐lying triplet excited states	8
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Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3)	8
Folding molecular dynamics simulation of T‐peptide, a HIV viral entry inhibitor: Structure, dynamics, and comparison with the experimental data	8
Growth pattern and electronic and magnetic properties of Cr‐doped silver clusters	8
Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge6 cluster anions	8
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An atoms‐in‐molecules characterization of the nature of the OO bond in peroxides and nitroxide dimers	7
Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation	7
Ab initio electronic absorption spectra of para‐nitroaniline in different solvents: Intramolecular charge transfer effects	7
Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies	7
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The Pfizer Crystal Structure Database: An essential tool for structure‐based design at Pfizer	7
Delocalization‐ratio analysis of 3‐center bonding in position‐space for closo‐boranes and related systems: Approaching the styx picture and beyond	7
Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal	7
Hybrid Unsupervised/Supervised Machine Learning for Identifying Molecular Structural Fingerprints From Ensemble Property	7
Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses	7
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK	7
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Electronic and magnetic properties of TATA‐DNA sequence driven by chemical functionalization	7
A neural network potential based on pairwise resolved atomic forces and energies	7
Molecular adsorption on coinage metal subnanoclusters: ADFT+D3investigation	7
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A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects	7
Exploring Lead‐Free Ca3BiCl3‐Based Perovskite Solar Cells: A Computational Comparison of Charge Transport Layers With DFT and SCAPS‐1D	7
Ligand‐stabilized heteronuclear diatomics of group 13 and 15	7
Computational NMR spectroscopy of 205Tl	7
A theoretical investigation into gallic acid pyrolysis	7
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Studying the Protein Thermostabilities and Folding Rates by the Interaction Energy Network in Solvent	7
A coarse‐grained approach toNMR‐data‐assisted modeling of protein structures	7
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Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation	7
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A formula and numerical study on Ewald 1D summation	7
pyHRSOA and pyTHSOA: Postprocessing Codes for the Computation of Second and Third‐Order Scattering Optical Activities	7
DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking	7
Ladderenes as Covalently Condensed Acetylene: A DFT Investigation of Gold(I)‐Catalyzed Mechanism, Substituent Effects and Energy Storage Potential	7
Correction to “Three‐Dimensional Metallic Boron Carbide: Stability and Properties”	7
Thermal isomerization rates in retinal analogues using Ab‐Initio molecular dynamics	7
Automatic generation of complementary auxiliary basis sets for explicitly correlated methods	7
Cycloaddition reactions via “on water” protocol reactions: A density functional theory study	7
Mechanistic Study of the Carbonylation of Aziridines to β‐Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects	7
Metadynamics simulations with Bohmian‐style bias potential	7
FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program	7
Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations	7
Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes	7
Fast vibrational analysis of molecular systems	6
Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands	6
Bonding Evolution Theory Study of the [3+2] Cycloaddition Reaction Between Benzonitrile Oxide and Ethylenic Derivatives	6
Beryllium bonding with noble gas atoms	6
Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study	6
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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
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Development and Validation of Atomic Group Descriptors for Substituent Effects	6
Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities	6
SPANA: Spatial decomposition analysis for cellular‐scale molecular dynamics simulations	6
Assessing the Catalytic Potential of Novel ADAP‐M (M = Cu, Ag, Au) Catalysts in [3 + 2] Cycloaddition Reactions	6
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Enhancement of energy decomposition analysis in fragment molecular orbital calculations	6
Artificial Neural Networks Fitting of Potential Energy Curves and Surfaces: The 1/R Conundrum	6
CellSys: An open‐source tool for building initial structures for bio‐membranes and drug‐delivery systems	6
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Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η1‐C3O2 and the inserted ketenylidene complexes OCTMCCO	6
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Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride	6
Learning organo‐transition metal catalyzed reactions by graph neural networks	6
Constant advance replicas method for locating minimum energy paths and transition states	6
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	6
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)	6
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	6
A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides	6
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Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis	6
Sparse group selection and analysis offunction‐relatedresidue forprotein‐staterecognition	6
Investigation of water substitution at RuII complexes by conceptual density function theory approach	6
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Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains	6
Tuning Hydrogen Bond Strength in GC (WC), GC* (HG), and GC+ (HG) Base Pairs via Substituents: An Interacting Quantum Atoms	6
Foreword to the special issue for Elfi Kraka	6
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Reliability of computed molecular structures	5
A density‐fitting implementation of the density‐based basis‐set correction method	5
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