Journal of Computational Chemistry

Article	Citations
	179
	112
Issue Information	86
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	80
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K 4 Carbon Modifications by Modulating Phonon Eigenvectors	61
FFLUX molecular simulations driven by atomic Gaussian process regression models	57
Front Cover	56
Energy and Real Space Characteristics of Non‐Covalent Interactions Across the Periodic Table	55
Front Cover	39
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	36
REG – CCSD (T): A New Efficient CCSD (T) Approach Accelerated by th	34
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid	32
Accurate and Cost‐Efficient DLPNO‐CCSD(T)‐Based Feller‐Peterson‐Dixon Protocols Calibrated on Association Reactions of Li+ Ion With Mixed Organic Carbonates	31
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	30
A Thorough Systematic Conformational Study of an Experimentally Known Lantern‐Like Superphane	30
Predicting Ti‐49 NMR Chemical Shift With New NMR ‐ DKH	30
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	28
A density fitting scheme for the fast evaluation of molecular electrostatic potential	26
Microcanonical Rate Constants With Rice–Ramsperger–Kassel–Marcus in Eyringpy	25
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	25
Revisiting the “Cluster‐In‐Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case	24
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	24
Ranking the Properties Important for Understanding Noncovalent Bond Strength	24
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	23

Hydrostatic Pressure Effects on the Mechanical, Thermodynamic, Structural, Electronic, and Optical Attributes of AcGaO3: Implications for Renewable Energy Systems	23
Quantification of Lewis Acidity and Lewis Basicity: A Density‐Based Reactivity Theory Study	23
Ca 2 B 18 —A Bicapped Double‐Ring Bor	23
Issue Information	22
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Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	22
Issue Information	22
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	22
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Excited state relaxation mechanisms of paracetamol and acetanilide	21
Non‐Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans	21
A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid–water clusters	21
Correlation consistent auxiliary basis sets in density fitting Hartree – Fock : The atoms sodium t	21
Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients	21
Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation	20
PyRETIS 3: Conquering rare and slow events without boundaries	20
Neural graph distance embedding for molecular geometry generation	20
Issue Information	20
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TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on CspiroO bond dissociation and recovery	20
Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model	19
Peri‐Fused Six‐Membered Cyclic Nitrenium Ions ( PCNIs ): Electronic Structure and Aromaticity	19
Thermal Decomposition Simulations of Hydroxylamine Pentazolate With Deep Neural Network Potential	18
Electron Upconversion Enables CP and CS Bond Formation Under Mild Oxidative Conditions: A Theoretical Study	18
Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices	18
Counting Active Sites for Nanocatalysis	18
Issue Information	17
Py3BR: A software for computing atomic three‐body recombination rates	17
A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces	17
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A machine learning potential construction based on radial distribution function sampling	17
Unraveling the Mechanism of Drug Binding to SARS‐CoV‐2 RNA Pseudoknot With Thermodynamics‐Driven Machine Learning	17
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Machine learning‐assisted search for novel coagulants: When machine learning can be efficient even if data availability is low	17
Leveraging the Bias‐Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet‐Triplet Gap Predictions: A Case for Double‐Hybrid DFT	17
Issue Information	17
Cover Image	16
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Effects of Probe‐Related Correlations on Local Electrostatic Potentials Around DNA	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
Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods	15
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Correction to “Exploring Lead‐Free Ca 3 BiCl 3	14
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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	14
AIMD‐Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter‐System Crossing in Photocatalytic Chromophores	14
Voronota‐LT: Efficient, Flexible, and Solvent‐Aware Tessellation‐Based Analysis of Atomic Interactions	14
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers	14

Elongation Method‐Based Alternating Multi‐Directional Automated Property Optimization Process and Its Application	14
Redox‐active ligands as a challenge for electronic structure methods	14
An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package	13
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Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry	13
On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations	13
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
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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
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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	13
A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects	13
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Stability and Reactivity of TiO2n$$ {\left({\mathrm{TiO}}_2\right)}_n $$, n = 1–10, Clusters and Their Interactions With CO2$$ {\mathrm{CO}}_2 $$	12
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Theoretical design of new ligands to boost reaction rate and selectivity in palladium‐catalyzed aromatic fluorination	12
On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super‐Gaussian Poisson–Boltzmann model	12
Foreword to the special issue on machine learning/artificial intelligence	12
Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency	12
Theoretical study on the mechanism of alcohol photooxidation on Nb2O5 surface	12
Unveiling the Hypervalent Electronic Structure of Main Group Zwitterions: Ylides or Ylenes? A DFT Study	12
Reduction‐Induced Structural and Motional Changes of Plant‐Type Ferredoxin Using Molecular Dynamics and Umbrella Sampling Simulations	12
Cover Image	12
Atomic Simulations of Hetero Coalescence of Cu 147 and Ag 147 Clusters	12
Theoretical investigation of structure and electronic properties in Cisplatin‐citrate complexes	12
Computational Study of Complexation in LiH:nNH3 (n = 1–4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium Bonds	12
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure	12
Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm	11
Interrelationships Between Structural, Mechanical, and Electronic Properties in g‐ C 3 N	11
DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na	11
Computational assessment of the use of graphene‐based nanosheets as PtII chemotherapeutics delivery systems	11
CRISP : Enhancing ASE Workflows With Advanced Molecular Simulation Post‐Processing	11
Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles	11
On the Role of Electronic Correlation and State‐Specific Environment Polarization in Singlet–Triplet Gap Inversion	11
MSCMLCIDTI: Drug–Target Interaction Prediction Based on Multiscale Feature Extraction and Deep Interactive Attention Fusion Mechanisms	11
BinderSpace : A package for sequence space analyses for datasets of affinity‐selected	11
Molecular and Electronic Structure and Properties of the Single Benzene‐Based Fluorophores Containing Guanidine Subunit	11
Unraveling Reaction Path Bifurcation: Insights Into Electron Movement via Natural Reaction Orbitals	11
TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input	11
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Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study	11
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A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene	10
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	10
Cover Image	10
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Benchmarking biomolecular force field‐based Zn 2+ for mono‐ and bimetallic ligand binding sites	10
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Growth pattern and electronic and magnetic properties of Cr‐doped silver clusters	10
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?	10
Theoretical investigations of the substituent effect on the opto‐electronic properties of the linearly fused napthadithiophene‐based molecules	9
The 2,4,6,8‐Tetramethylhomotropyliumdication	9
Qcforever2: Advanced Automation of Quantum Chemistry Computations	9
pyHRMC : Hybrid Reverse Monte Carlo for Electron Total Scattering	9
Study of mechanical, optical, and thermoelectric characteristics ofBa2XMoO6(X = Zn, Cd) double perovskite for energy harvesting	9
Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3)	9
Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge6 cluster anions	9
Photophysics of tzAdenine and tzGuanine fluorescent nucleobases embedded into DNA and RNA	9
On the computation of frequency‐dependent molecular magnetizabilities via dynamical charge and current electron densities	9
Local Quadrupole Ellipticity as Predictor of Anion‐Affinity in Nanographenes	9
Mechanism of the Non‐Kasha Fluorescence in Pyrene	9
Issue Information	9
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions	9
Modeling pyranose ring pucker in carbohydrates using machine learning and semi‐empirical quantum chemical methods	9
Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first princip	9
Issue Information	9
First Principles Rovibronic Absorption Spectra of HF Molecule	9
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Modeling spin relaxation in complex radical systems using MolSpin	9
How Structural Subtleties Modulate Excited‐State Lifetimes in Cyclometalated Cobalt( III ) Complexes: Nonadiabatic Molecular Dynamics Study	9
Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis	9
Large scale peptide screening against main protease of SARS CoV‐2	9
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Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal	8
Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations	8
Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation	8
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Issue Information	8
MzDOCK: A free ready‐to‐use GUI‐based pipeline for molecular docking simulations	8
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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
Issue Information	8
A coarse‐grained approach toNMR‐data‐assisted modeling of protein structures	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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Issue Information	8
Cycloaddition reactions via “on water” protocol reactions: A density functional theory study	8
Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation	8
pyHRSOA and pyTHSOA: Postprocessing Codes for the Computation of Second and Third‐Order Scattering Optical Activities	8
Ab initio electronic absorption spectra of para ‐nitroaniline in different solvents: Intramolecula	7
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)	7
Issue Information	7
Computational NMR spectroscopy of 205Tl	7
Development and Validation of Atomic Group Descriptors for Substituent Effects	7
Exploring the Chemical Space of Noncovalent Molecular Clusters Using Automated Cluster Building Algorithm and Neural Network Potential	7
Bonding Evolution Theory Study of the [3+2] Cycloaddition Reaction Between Benzonitrile Oxide and Ethylenic Derivatives	7
Hybrid Unsupervised/Supervised Machine Learning for Identifying Molecular Structural Fingerprints From Ensemble Property	7
Issue Information	7
An Approximate Method for Exploring Nonradiative Decay Pathways From Highly Excited States of Lanthanide Complexes: Application to Luminescent Cerium Complexes	7
Issue Information	7
A neural network potential based on pairwise resolved atomic forces and energies	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
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK	7
A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides	7
DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking	7
Issue Information	7
On the Bona Fide Sampling of Reaction Candidates in Red Moon Method by Replica‐Exchange Molecular Dynamics Method: REMD	7
Jahn–Teller Distortions in Pseudo‐Octahedral Low‐Spin Ni( III ) Complexes With O,O or N,N Bidentate Ligands: A DFT	7
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	7
An Energy‐Corrected Fast Post‐ SCF Local‐Hybrid Scheme for Highly Accurate Energy Differences of Large Main‐Group Systems	7
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Issue Information	7
Issue Information	7
Electronic and magnetic properties of TATA‐DNA sequence driven by chemical functionalization	7
An Investigation of the Structural, Electronic, and Magnetic Properties of VMnGe n	7
Mechanistic Study of the Carbonylation of Aziridines to β‐Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects	7
An atoms‐in‐molecules characterization of the nature of the OO bond in peroxides and nitroxide dimers	7
Metadynamics simulations with Bohmian‐style bias potential	7
Molecular Insights Into the Ionic Assembly of Poly‐Galacturonic Acid Oligomers—Impact of Charge, Ionic Radius, and Polymer Functionalization	7
An efficient method by combining different basis sets and SAPT levels	7
Exploring Lead‐Free Ca3BiCl3‐Based Perovskite Solar Cells: A Computational Comparison of Charge Transport Layers With DFT and SCAPS‐1D	7
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Quantitative Assessment of Metal–Ligand Bonding in Halide‐Containing Terpyridine Pincer Complexes of Group 10 Metals	7
Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis	7
Ligand‐stabilized heteronuclear diatomics of group 13 and 15	7
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Molecular adsorption on coinage metal subnanoclusters: ADFT+D3investigation	7
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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
A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole ( DPP ) systems: Optoelectronic properties and intramolecular c	7
Delocalization‐ratio analysis of 3‐center bonding in position‐space for closo‐boranes and related systems: Approaching the styx picture and beyond	7
Efficient Machine Learning Prediction of Solvent‐Dependent 1H NMR Chemical Shifts in Zinc Complexes	6
Systematic improvement of empirical energy functions in the era of machine learning	6
First Principles Global Optimization Method From Parallel Tempering Molecular Dynamics	6
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV ‐2 variants of concern	6
Enhancement of energy decomposition analysis in fragment molecular orbital calculations	6
Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride	6
Tuning Hydrogen Bond Strength in GC ( WC ), GC	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
Computational Characterization of the Energetics, Structure, and Spectroscopy of Biofuel Precursors: The Case of Furfural‐Acetone‐Furfural	6
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Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics	6
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Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study	6
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains	6
Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities	6
Foreword to the Special Issue for Hans Lischka	6
A Computational Modeling of ADLumin Chemiluminescence: Oxygenation and Dioxetanone Formation	6
Modulating Carbon Dioxide Hydrate With Ammonium and Phosphonium‐Based Deep Eutectic Solvent: A Molecular Dynamics Study of Cage‐Specific Dissociation Mechanism	6
Spectroscopic Investigation of Thioacrolein by Variational and Perturbational Approaches	6
Constant advance replicas method for locating minimum energy paths and transition states	6
An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess	6
POMSimulator: An open‐source tool for predicting the aqueous speciation and self–assembly mechanisms of polyoxometalates	6
Modulation of the Product Upon the Reaction of CO2 With Dimethylamine Cluster: A Topological Analysis of the Reaction Mechanism	6
Artificial Neural Networks Fitting of Potential Energy Curves and Surfaces: The 1/R Conundrum	6
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Beryllium bonding with noble gas atoms	6
Computational Evaluation of Molecular Binding on Metal Surfaces in Temperature Programmed Desorption: Accuracy of DFT Functionals and Neural Network	6
Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental‐Theoretical Database for Identifying Poisonous and Explosive Substances	6
Tackling Orientational Isomerism in Metal–Organic Frameworks Comprising Low‐Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network Potential	6
Restriction on molecular fluxionality by substitution: A case study for the 1,10‐dicyanobullvalene	6