Journal of Computational Chemistry

Article	Citations
Cover Image	1884
Another look at energetically quasi‐degenerate structures of the gold cluster Au27q with q = 1, 0, −1	112
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Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	88
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Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	64
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A fast approximate extension of the interacting quantum atoms energy decomposition to excited states	58
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Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	41
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	40
FFLUX molecular simulations driven by atomic Gaussian process regression models	39
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	39
Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation	36
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	35
Front Cover	34
An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine	32
Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies	31
Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions	31
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid	31
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	25
A density fitting scheme for the fast evaluation of molecular electrostatic potential	23

Front Cover	23
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	23
SEQCROW: AChimeraXbundle to facilitate quantum chemical applications to complex molecular systems	21
Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients	21
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	21
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	21
Dismantlement of ammonia upon interaction with Ben(n ≤ 10) clusters	21
PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments	19
DJMol: An open‐source modeling platform for computational chemistry and materials science with a Python interpreter	19
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Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	18
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Py3BR: A software for computing atomic three‐body recombination rates	18
A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid–water clusters	18
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Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited	16
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A machine learning potential construction based on radial distribution function sampling	16
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A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces	15
Neural graph distance embedding for molecular geometry generation	15
Excited state relaxation mechanisms of paracetamol and acetanilide	15
Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices	15
PyRETIS 3: Conquering rare and slow events without boundaries	15
Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization	14
Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model	14
TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on CspiroO bond dissociation and recovery	14
Machine learning‐assisted search for novel coagulants: When machine learning can be efficient even if data availability is low	14
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
Self‐consistent field method for open‐shell systems within the density‐matrix functional theory	13
Pseudospectral implementations of long‐range corrected density functional theory	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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PyUNIxMD: A Python‐based excited state molecular dynamics package	13
SeqDPI: A 1D‐CNN approach for predicting binding affinity of kinase inhibitors	12
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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	12
On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds	12
An ETS‐NOCV‐based computational strategies for the characterization of concerted transition states involving CO2	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)	11
Elongation Method‐Based Alternating Multi‐Directional Automated Property Optimization Process and Its Application	11
On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations	11

Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption	11
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A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects	11
AIMD‐Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter‐System Crossing in Photocatalytic Chromophores	11
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures	11
Redox‐active ligands as a challenge for electronic structure methods	11
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prepareforleap: An automated tool for fast PDB‐to‐parameter generation	11
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Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry	11
Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods	11
The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems	10
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Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study	10
Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles	10
Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry	10
Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications	10
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A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3	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
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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
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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
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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
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Small lithium‐chloride clusters: Superalkalis, superhalogens, supersalts and nanocrystals	9
Endo‐ and exohedral complexes of superphane with cations	9
Molecular and Electronic Structure and Properties of the Single Benzene‐Based Fluorophores Containing Guanidine Subunit	9
Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm	9
On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super‐Gaussian Poisson–Boltzmann model	9
DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable Ener	9
Qcforever2: Advanced Automation of Quantum Chemistry Computations	9
TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input	9
Foreword to the special issue on machine learning/artificial intelligence	9
Theoretical investigation of structure and electronic properties in Cisplatin‐citrate complexes	9
QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity	9
Computational Study of Complexation in LiH:nNH3 (n = 1–4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium Bonds	9
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
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure	9
Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals	9
Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene	9
Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge6 cluster anions	8
Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis	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
CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol	8
A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene	8
Large scale peptide screening against main protease of SARS CoV‐2	8
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Exploring the quality of protein structural models from a Bayesian perspective	8
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Photophysics of tzAdenine and tzGuanine fluorescent nucleobases embedded into DNA and RNA	8
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Theoretical investigations of the substituent effect on the opto‐electronic properties of the linearly fused napthadithiophene‐based molecules	8
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Novel 6‐hydroxyquinolinone derivatives: Design, synthesis, antimicrobial evaluation, in silico study and toxicity profiling	8
On the computation of frequency‐dependent molecular magnetizabilities via dynamical charge and current electron densities	8
Thermostabilization mechanisms in thermophilic versus mesophilic three‐helix bundle proteins	8
Mechanism of the Non‐Kasha Fluorescence in Pyrene	8
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Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites	8
Growth pattern and electronic and magnetic properties of Cr‐doped silver clusters	8
Folding molecular dynamics simulation of T‐peptide, a HIV viral entry inhibitor: Structure, dynamics, and comparison with the experimental data	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
Rational design of iron catalysts for C–X bond activation	7
Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3)	7
Modeling spin relaxation in complex radical systems using MolSpin	7
On the aromaticity and stability of benzynes in the ground and lowest‐lying triplet excited states	7
Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies	7
MzDOCK: A free ready‐to‐use GUI‐based pipeline for molecular docking simulations	7
Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo	7
The SHARK integral generation and digestion system	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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A formula and numerical study on Ewald 1D summation	7
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions	7
Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first princip	7
Modeling pyranose ring pucker in carbohydrates using machine learning and semi‐empirical quantum chemical methods	7
Cover Image	7
Electronic and magnetic properties of TATA‐DNA sequence driven by chemical functionalization	7
Study of mechanical, optical, and thermoelectric characteristics ofBa2XMoO6(X = Zn, Cd) double perovskite for energy harvesting	7
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Metadynamics simulations with Bohmian‐style bias potential	6
Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation	6
Ab initio electronic absorption spectra of para‐nitroaniline in different solvents: Intramolecular charge transfer effects	6
A neural network potential based on pairwise resolved atomic forces and energies	6
A theoretical investigation into gallic acid pyrolysis	6
The Pfizer Crystal Structure Database: An essential tool for structure‐based design at Pfizer	6
An atoms‐in‐molecules characterization of the nature of the OO bond in peroxides and nitroxide dimers	6
Computational NMR spectroscopy of 205Tl	6
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DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking	6
Thermal isomerization rates in retinal analogues using Ab‐Initio molecular dynamics	6
Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses	6
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK	6
Automatic generation of complementary auxiliary basis sets for explicitly correlated methods	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
Cycloaddition reactions via “on water” protocol reactions: A density functional theory study	6
Ligand‐stabilized heteronuclear diatomics of group 13 and 15	6
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Molecular adsorption on coinage metal subnanoclusters: ADFT+D3investigation	6
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A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects	6
Mechanistic Study of the Carbonylation of Aziridines to β‐Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects	6
Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints	6
MCML: Combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation	6
Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes	6
Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation	6
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Hybrid Unsupervised/Supervised Machine Learning for Identifying Molecular Structural Fingerprints From Ensemble Property	6
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A coarse‐grained approach toNMR‐data‐assisted modeling of protein structures	6
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Comparison of the MSMS and NanoShaper molecular surface triangulation codes in the TABI Poisson–Boltzmann solver	6
Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal	6
Foreword to the special issue for Elfi Kraka	5
An efficient method by combining different basis sets and SAPT levels	5
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)	5
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Can Water Trigger Room‐Temperature Formation of Benzofuran‐2(3H)‐one Scaffolds From Vinyldiazene Derivatives? Computational Insights Into an Unusual Cyclization	5
Fast vibrational analysis of molecular systems	5
Restriction on molecular fluxionality by substitution: A case study for the 1,10‐dicyanobullvalene	5
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	5
The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry	5
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SPANA: Spatial decomposition analysis for cellular‐scale molecular dynamics simulations	5
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Beryllium bonding with noble gas atoms	5
Investigation of water substitution at RuII complexes by conceptual density function theory approach	5
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Systematic improvement of empirical energy functions in the era of machine learning	5
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Constant advance replicas method for locating minimum energy paths and transition states	5
Studying the Protein Thermostabilities and Folding Rates by the Interaction Energy Network in Solvent	5
Enhancement of energy decomposition analysis in fragment molecular orbital calculations	5
Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands	5
An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess	5
Mechanistic insights into the role of cyclodextrin in the regioselective radical CH trifluoromethylation of aromatic compounds	5
Mechanistic study of cobalt(I)‐catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes	5
Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis	5
Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics	5
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Maximal occupation by bases of π‐hole bands surrounding linear molecules	5
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XEDA, a fast and multipurpose energy decomposition analysis program	5
Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η1‐C3O2 and the inserted ketenylidene complexes OCTMCCO	5
Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study	5
Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysis	5
CellSys: An open‐source tool for building initial structures for bio‐membranes and drug‐delivery systems	5
FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program	5
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional	5
Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+	5
POMSimulator: An open‐source tool for predicting the aqueous speciation and self–assembly mechanisms of polyoxometalates	5
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The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments	5
First Principles Global Optimization Method From Parallel Tempering Molecular Dynamics	5
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	5
Density functional theory studies on molecular geometry, spectroscopy, HOMO–LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes	5
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Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride	5
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Discriminating and understanding molecular crystal polymorphism	5