Journal of Computational Chemistry

Article	Citations
Beryllium bonding with noble gas atoms	1800
Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters	98
Boosting the conformational sampling by combining replica exchange with solute tempering and well‐sliced metadynamics	86
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians	84
Comment on “Superposition of Waves or Densities: Which Is the Nature of Chemical Resonance?” [J. Comput. Chem. 2021, 42, 412–417]	64
Comparing the influence of explicit and implicit solvation models on site‐specific thermodynamic stability of proteins	62
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A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides	47
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	41
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How do spin‐scaled double hybrids designed for excitation energies perform for noncovalent excited‐state interactions? An investigation on aromatic excimer models	38
Theoretical Insights Into Structures and U–C Bonding in the Uranium Benzyl Derivatives	37
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	36
The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments	36
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Comment on “A posteriori localization of many‐body excited states through simultaneous diagonalization”	32
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Free energy change estimation: The Divide and Conquer MBAR method	28
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Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone	23
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A fast approximate extension of the interacting quantum atoms energy decomposition to excited states	18
Using steered molecular dynamic tension for assessing quality of computational protein structure models	18
On the sensitivity of computed partial charges toward basis set and (exchange‐)correlation treatment	17
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First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3: For renewable energy applications	17
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Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO‐MST Continuum Solvation Model	15
Linear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium‐Bearing MgCnH Carbon Chains and Related Isomers	15
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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	14
Structure and bonding of proximity‐enforced main‐group dimers stabilized by a rigid naphthyridine diimine ligand	14
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CellSys: An open‐source tool for building initial structures for bio‐membranes and drug‐delivery systems	13
How delocalized are the polyacenes?	13
Reinforcement learning for in silico determination of adsorbate—substrate structures	13
Unveiling gas‐phase oxidative coupling of methane via data analysis	13
Resolving coupled pH titrations using alchemical free energy calculations	13
Ground and excited state charge transfer at aqueous nanodiamonds	13
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Separation of hydrocarbon mixture of neopentane and n‐hexane using NaY zeolite: Large distinct diffusivity	12
Computational exploration of the copper(I)‐catalyzed conversion of hydrazones to dihalogenated vinyldiazene derivatives	12
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Ab initio characterization of the aluminum dimer in its X3Πu and A3∑g− electronic states	12
Magnetic properties of CrMnGen (n = 3–20) clusters	12
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Mechanistic study on the coupling reaction of CO2 with propylene oxide catalyzed by (CH3)4PI·MgCl2	12
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation	11
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Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules	11
FFLUX molecular simulations driven by atomic Gaussian process regression models	11
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Quantum chemical rovibrational analysis of aminoborane and its isotopologues	11
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Comparison of group 14 elements in sp3 and sp2 environment by fragment structure energy analysis	11
Sparse group selection and analysis offunction‐relatedresidue forprotein‐staterecognition	11
SAnDReS 2.0: Development of machine‐learning models to explore the scoring function space	11

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Another look at energetically quasi‐degenerate structures of the gold cluster Au27q with q = 1, 0, −1	11
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	11
Exploring the inhibition mechanism of SARS‐CoV‐2 main protease by ebselen: A molecular docking, molecular dynamics simulation and DFT approach	10
Total and orbital density‐based analyses of molecules revealing long‐range interaction regions	10
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Calculation of absolute Raman scattering cross‐sections using vibrational self‐consistent field/vibrational configuration interaction wave functions	10
Promising insights in parallel grid‐based algorithms for quantum chemical topology	10
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	10
Ionization, intrinsic basicity, and intrinsic acidity of unsaturated diols of astrochemical interest: 1,1‐ and 1,2‐ethenediol: A theoretical survey	10
Small molecules (CO2, iPrNCO, and iPrNCNiPr) activation by the metallomimetics (μ‐Hydrido) diborane anion: A DFT	10
An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine	10
Enhancement of energy decomposition analysis in fragment molecular orbital calculations	10
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Molecular basis of RNA recognition by TBP of HIV‐1 from multiple molecular dynamics simulations and energy predictions	9
Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η1‐C3O2 and the inserted ketenylidene complexes OCTMCCO	9
Response to comment on “Superposition of waves or densities: Which is the nature of chemical resonance?”	9
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Fulleride‐metal η5 sandwich and multi‐decker sandwich complexes: A DFT prediction	9
Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts	9
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Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon	9
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	9
Toward more potent imidazopyridine inhibitors of Candida albicans Bdf1: Modeling the role of structural waters in selective ligand binding	9
σ versus π‐radical: Tuning the electronic nature of neutral carbon (I) compounds with three non‐bonding electrons	9
Computational study of ground‐state properties of μ2‐bridged group 14 porphyrinic sandwich complexes	9
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Development of molecular cluster models to probe pyrite surface reactivity	9
Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules—Preliminary validations of a polarizable potential by ab initio quantum chemistry	9
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Investigation of water substitution at RuII complexes by conceptual density function theory approach	9
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Evaluation of Density‐Functional Tight‐Binding Methods for Simulation of Protic Molecular Ion Pairs	8
ParaCopasi: A package for parallel biochemical simulation and analysis	8
Number of sites‐based solver for determining coverages from steady‐state mean‐field micro‐kinetic models	8
An ANI‐2 enabled open‐source protocol to estimate ligand strain after docking	8
pKa prediction in non‐aqueous solvents	8
Exploring the Possibility of a Planar Tetracoordinate Boron in BXY3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study	8
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SEQCROW: AChimeraXbundle to facilitate quantum chemical applications to complex molecular systems	8
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Modulating the oxygen affinity of porphyrins with metals, ligands, and functional groups: A DFT study	8
Stable, aromatic, and electrophilic azepinium ions: Design using quantum chemical methods	8
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)	8
Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study	8
A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenes	8
Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions	8
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Development of a machine learning‐based target‐specific scoring function for structure‐based binding affinity prediction for human dihydroorotate dehydrogenase inhibitors	8
DC24: A new density coherence functional for multiconfiguration density‐coherence functional theory	8
Triacylglyceride melting point determination using coarse‐grained molecular dynamics	8
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains	7
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	7
Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands	7
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	7
The Nobel history of computational chemistry. A personal perspective	7
Exploring the influence of metal cations on individual hydrogen bonds in Watson–Crick guanine–cytosine DNA base pair: An interacting quantum atoms analysis	7
Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach	7
Investigation of glucose electrooxidation mechanism over N‐modified metal‐doped graphene electrode by density functional theory approach	7
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An efficient method by combining different basis sets and SAPT levels	7
Intermolecular interaction energies with AROFRAG–A systematic approach for fragmentation of aromatic molecules	7
Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules	7
Appraisal of the Fragments‐In‐Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals	7
Understanding the molecular mechanism of γ‐elimination of nitrous acid in the framework of the molecular electron density theory	7
Repurposing fusion inhibitor peptide against SARS‐CoV‐2	7
Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionals	7
GUIDE: A GUI for automated quantum chemistry calculations	7
Extended N‐centered ensemble density functional theory of double electronic excitations	7
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Unveiling the Antiferromagnetic Properties of Cr2Pbn (n = 3–20) Clusters	7
Mechanistic aspects of the synthesis of seven‐membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study	7
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid	7
Advancing molecular graphs with descriptors for the prediction of chemical reaction yields	6
Correction to “Terminal end‐on coordination of dinitrogen vs. isoelectronic CO: A comparison using the charge displacement analysis”	6
Behavior of counterpoise correction in many‐body molecular clusters of organic compounds: Hartree–Fock interaction energy perspective	6
Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization	6

Learning organo‐transition metal catalyzed reactions by graph neural networks	6
Exploring phosphoryl oxygen basicity in U(VI) complexation: A comparative study from trialkyl phosphate to phosphine oxide	6
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Comparative study of the photocatalytic activity of g‐C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical study	6
The physical nature of the ultrashort spike–ring interaction in iron maiden molecules	6
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	6
Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation	6
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	6
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	6
XEDA, a fast and multipurpose energy decomposition analysis program	6
Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis	6
PASSerRank: Prediction of allosteric sites with learning to rank	6
Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies	6
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	6
A Genuine Hydrocarbon Ion Pair More Stable Than Its Covalent Counterpart. A Computational Study	6
Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules	6
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional	6
A tiny charge‐scaling in the OPLS‐AA + L‐OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols	6
Discovery of a series of silicon‐based ferrimagnets in CrMnSin (n = 4–20) clusters	6
Distance geometry and protein loop modeling	6
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	6
The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy	6
The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)	6
Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride	6
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Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities	6
Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atoms	6
Prediction of Activation Energies of Organic Molecules With at Most Seven Non‐Hydrogen Atoms Using Quantum‐Chemically Assisted ML	6
Clustering one million molecular structures on GPU within seconds	6
Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes	6
A density fitting scheme for the fast evaluation of molecular electrostatic potential	5
CH Bond Activation Mechanism by a High‐Valent Dinuclear Copper Complex: Unraveling the Effect of a Base by a Theoretical Study	5
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Theoretical prediction of closed‐shell paramagnetism for scandium and yttrium hydride	5
A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces	5
Correcting charge distribution in reduced Li‐molecule pair for computational screening of battery solvents	5
Quadruple chemical bonding in the diatomic anions TcN−, RuC−, RhB−, and PdBe−	5
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Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and	5
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Constant advance replicas method for locating minimum energy paths and transition states	5
Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model	5
TUPÃ: Electric field analyses for molecular simulations	5
Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine‐Based BODIPY Photosensitizer	5
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A comprehensive analysis of charge transfer effects on donor‐pyrene (bridge)‐acceptor systems using different substituents	5
Impact of Structure on Excitation Energies and S1‐T1 Energy Gaps of Asymmetrical Systems of Interest for Inverted Singlet‐Triplet Gaps	5
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Pseudospectral implementations of long‐range corrected density functional theory	5
Discriminating and understanding molecular crystal polymorphism	5
Towards optimal boundary integral formulations of the Poisson–Boltzmann equation for molecular electrostatics	5
The performance of ANI‐ML potentials for ligand‐n(H2O) interaction energies and estimation of hydration free energies from end‐point MD simulations	5
High throughput selection of organic cathode materials	5
A computational approach for modeling electronic circular dichroism of solvated chromophores	5
Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	5
Maximal occupation by bases of π‐hole bands surrounding linear molecules	5
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The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers	5
Two novel semiconducting B2CO monolayers with high carrier mobilities	5
Computationally rational design of metal‐involving halogen bonds with π‐covalency: Structures and bonding analysis	5
First principles insight into the study of the structural, stability, and optoelectronic properties of alkali‐based single halide perovskite ZSnCl3 (Z = Na/K) materials for photo	5
PyRETIS 3: Conquering rare and slow events without boundaries	5
[10]annulene: Electrocyclization mechanisms	5
Foreword to the special issue for Elfi Kraka	5
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Optical Properties and Tautomerism of 2‐Carbamido‐1,3‐Indandione in Ground and Excited States	5
Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules	5
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Quantum cluster equilibrium theory applied to liquid ammonia	5
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In silico study suggests potential drugs that target CD151 to treat breast cancer and glioblastoma	5
Tuning the quasi‐harmonic treatment of crystalline ionic liquids within the density functional theory	5
Analytical quadrature method using recurrence formulas for two‐electron integrals of frequency‐dependent Breit interaction	5
First Principles Global Optimization Method From Parallel Tempering Molecular Dynamics	5
A quantum‐chemical perspective on the laser‐induced alignment and orientation dynamics of the CH3X (X = F, Cl, Br, I) molecules	5
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Excited state relaxation mechanisms of paracetamol and acetanilide	4
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Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients	4
ModelingUV–Visspectra of low dimensional materials using electrostatic embedding: The case ofCdSe	4
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Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices	4
Mechanistic insights into the role of cyclodextrin in the regioselective radical CH trifluoromethylation of aromatic compounds	4
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Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions	4
The design of compounds with desirable properties – The anti‐HIV case study	4
Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited	4
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A new protocol for the identification of singlet fission sensitizers through computational screening	4
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Characterization of the role of Kunitz‐type protease inhibitor domain in dimerization of amyloid precursor protein	4
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