Journal of Computational Chemistry

Article	Citations
Beryllium bonding with noble gas atoms	1620
Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters	81
Boosting the conformational sampling by combining replica exchange with solute tempering and well‐sliced metadynamics	70
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians	58
Comment on “Superposition of Waves or Densities: Which Is the Nature of Chemical Resonance?” [J. Comput. Chem. 2021, 42, 412–417]	57
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Comparing the influence of explicit and implicit solvation models on site‐specific thermodynamic stability of proteins	49
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A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides	33
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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	32
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	32
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	31
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Comment on “A posteriori localization of many‐body excited states through simultaneous diagonalization”	30
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Free energy change estimation: The Divide and Conquer MBAR method	27
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Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone	24
On the sensitivity of computed partial charges toward basis set and (exchange‐)correlation treatment	23

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First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3: For renewable energy applications	23
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Linear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium‐Bearing MgCnH Carbon Chains and Related Isomers	18
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Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO‐MST Continuum Solvation Model	18
Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride	17
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Resolving coupled pH titrations using alchemical free energy calculations	17
Structure and bonding of proximity‐enforced main‐group dimers stabilized by a rigid naphthyridine diimine ligand	17
CellSys: An open‐source tool for building initial structures for bio‐membranes and drug‐delivery systems	16
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Unveiling gas‐phase oxidative coupling of methane via data analysis	16
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Ground and excited state charge transfer at aqueous nanodiamonds	15
How delocalized are the polyacenes?	15
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Reinforcement learning for in silico determination of adsorbate—substrate structures	14
Ab initio characterization of the aluminum dimer in its X3Πu and A3∑g− electronic states	14
Computational exploration of the copper(I)‐catalyzed conversion of hydrazones to dihalogenated vinyldiazene derivatives	14
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Separation of hydrocarbon mixture of neopentane and n‐hexane using NaY zeolite: Large distinct diffusivity	14
Mechanistic study on the coupling reaction of CO2 with propylene oxide catalyzed by (CH3)4PI·MgCl2	14
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation	13
The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy	13
SAnDReS 2.0: Development of machine‐learning models to explore the scoring function space	13
Comparison of many‐particle representations for selected‐CI I: A tree based approach	13
Magnetic properties of CrMnGen (n = 3–20) clusters	13
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Quantum chemical rovibrational analysis of aminoborane and its isotopologues	12
XEDA, a fast and multipurpose energy decomposition analysis program	12
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Using steered molecular dynamic tension for assessing quality of computational protein structure models	11
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Comparison of group 14 elements in sp3 and sp2 environment by fragment structure energy analysis	11
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A fast approximate extension of the interacting quantum atoms energy decomposition to excited states	11
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Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies	10
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	10
An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine	10
Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride	10
Another look at energetically quasi‐degenerate structures of the gold cluster Au27q with q = 1, 0, −1	10
Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules	10
A density fitting scheme for the fast evaluation of molecular electrostatic potential	10
Total and orbital density‐based analyses of molecules revealing long‐range interaction regions	10
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	10
FFLUX molecular simulations driven by atomic Gaussian process regression models	10
Sparse group selection and analysis offunction‐relatedresidue forprotein‐staterecognition	10
Promising insights in parallel grid‐based algorithms for quantum chemical topology	10
Enhancement of energy decomposition analysis in fragment molecular orbital calculations	10
Ionization, intrinsic basicity, and intrinsic acidity of unsaturated diols of astrochemical interest: 1,1‐ and 1,2‐ethenediol: A theoretical survey	9
Small molecules (CO2, iPrNCO, and iPrNCNiPr) activation by the metallomimetics (μ‐Hydrido) diborane anion: A DFT	9
Calculation of absolute Raman scattering cross‐sections using vibrational self‐consistent field/vibrational configuration interaction wave functions	9
Molecular basis of RNA recognition by TBP of HIV‐1 from multiple molecular dynamics simulations and energy predictions	9
Fulleride‐metal η5 sandwich and multi‐decker sandwich complexes: A DFT prediction	9
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Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts	9
Computational study of ground‐state properties of μ2‐bridged group 14 porphyrinic sandwich complexes	9
The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments	9
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Exploring the inhibition mechanism of SARS‐CoV‐2 main protease by ebselen: A molecular docking, molecular dynamics simulation and DFT approach	9
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σ versus π‐radical: Tuning the electronic nature of neutral carbon (I) compounds with three non‐bonding electrons	9
Investigation of water substitution at RuII complexes by conceptual density function theory approach	9
Toward more potent imidazopyridine inhibitors of Candida albicans Bdf1: Modeling the role of structural waters in selective ligand binding	8
Number of sites‐based solver for determining coverages from steady‐state mean‐field micro‐kinetic models	8
Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study	8
Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η1‐C3O2 and the inserted ketenylidene complexes OCTMCCO	8
Response to comment on “Superposition of waves or densities: Which is the nature of chemical resonance?”	8
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	8
Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions	8
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Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon	8
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ParaCopasi: A package for parallel biochemical simulation and analysis	8
Evaluation of Density‐Functional Tight‐Binding Methods for Simulation of Protic Molecular Ion Pairs	8
Development of molecular cluster models to probe pyrite surface reactivity	8
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	8
An efficient method by combining different basis sets and SAPT levels	7
Triacylglyceride melting point determination using coarse‐grained molecular dynamics	7
The Nobel history of computational chemistry. A personal perspective	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
GUIDE: A GUI for automated quantum chemistry calculations	7
Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach	7
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid	7
Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands	7
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Extended N‐centered ensemble density functional theory of double electronic excitations	7
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains	7
Investigation of glucose electrooxidation mechanism over N‐modified metal‐doped graphene electrode by density functional theory approach	7
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	7
Theoretical Insights Into Structures and U–C Bonding in the Uranium Benzyl Derivatives	7
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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
A comprehensive analysis of charge transfer effects on donor‐pyrene (bridge)‐acceptor systems using different substituents	7
A computational approach for modeling electronic circular dichroism of solvated chromophores	7
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	6
DC24: A new density coherence functional for multiconfiguration density‐coherence functional theory	6
Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes	6
Distance geometry and protein loop modeling	6
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	6
Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionals	6
An ANI‐2 enabled open‐source protocol to estimate ligand strain after docking	6
Modulating the oxygen affinity of porphyrins with metals, ligands, and functional groups: A DFT study	6
Intermolecular interaction energies with AROFRAG–A systematic approach for fragmentation of aromatic molecules	6
Exploring the influence of metal cations on individual hydrogen bonds in Watson–Crick guanine–cytosine DNA base pair: An interacting quantum atoms analysis	6
Unveiling the Antiferromagnetic Properties of Cr2Pbn (n = 3–20) Clusters	6
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	6
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)	6

Clustering one million molecular structures on GPU within seconds	6
Stable, aromatic, and electrophilic azepinium ions: Design using quantum chemical methods	6
Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atoms	6
Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis	6
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Advancing molecular graphs with descriptors for the prediction of chemical reaction yields	6
Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules	6
Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation	6
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Appraisal of the Fragments‐In‐Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals	6
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	6
Exploring phosphoryl oxygen basicity in U(VI) complexation: A comparative study from trialkyl phosphate to phosphine oxide	6
Exploring the Possibility of a Planar Tetracoordinate Boron in BXY3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study	6
Behavior of counterpoise correction in many‐body molecular clusters of organic compounds: Hartree–Fock interaction energy perspective	6
Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules	6
Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization	6
The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers	6
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	6
The physical nature of the ultrashort spike–ring interaction in iron maiden molecules	6
Development of a machine learning‐based target‐specific scoring function for structure‐based binding affinity prediction for human dihydroorotate dehydrogenase inhibitors	6
Discovery of a series of silicon‐based ferrimagnets in CrMnSin (n = 4–20) clusters	6
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	6
Comparative study of the photocatalytic activity of g‐C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical study	6
pKa prediction in non‐aqueous solvents	6
SEQCROW: AChimeraXbundle to facilitate quantum chemical applications to complex molecular systems	5
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional	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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Systematic improvement of empirical energy functions in the era of machine learning	5
High throughput selection of organic cathode materials	5
Benchmarking boron cluster calculations: Establishing reliable geometrical and energetic references for Bn (n = 1–4)	5
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A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenes	5
DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals	5
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Mapping the correlations between bandgap, HOMO, and LUMO trends for meta substituted Zn‐MOFs	5
A reaction route network for methanol decomposition on a Pt(111) surface	5
Correction to “Terminal end‐on coordination of dinitrogen vs. isoelectronic CO: A comparison using the charge displacement analysis”	5
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	5
Learning organo‐transition metal catalyzed reactions by graph neural networks	5
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Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules	5
Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	5
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Constant advance replicas method for locating minimum energy paths and transition states	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
Py3BR: A software for computing atomic three‐body recombination rates	5
A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study	5
The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)	5
A quick solvation energy estimator based on electronegativity equalization	5
PASSerRank: Prediction of allosteric sites with learning to rank	5
A tiny charge‐scaling in the OPLS‐AA + L‐OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols	5
[10]annulene: Electrocyclization mechanisms	5
Maximal occupation by bases of π‐hole bands surrounding linear molecules	5
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Quadruple chemical bonding in the diatomic anions TcN−, RuC−, RhB−, and PdBe−	5
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Discriminating and understanding molecular crystal polymorphism	5
Computationally rational design of metal‐involving halogen bonds with π‐covalency: Structures and bonding analysis	5
Bonding situation in isolable silver(I) carbonyl complexes of the Scorpionates	5
CHAMPION: Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkit	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
Pseudospectral implementations of long‐range corrected density functional theory	5
GalaxyDock2‐HEME: Protein–ligand docking for heme proteins	5
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A quantum‐chemical perspective on the laser‐induced alignment and orientation dynamics of the CH3X (X = F, Cl, Br, I) molecules	4
Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients	4
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Unraveling pnicogen bonding cooperativity: Insights from molecular electrostatic potential analysis	4
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Coherent Excitation of the CH Stretching Vibrations in C2H4+: The Role of the Derivative Coupling Studied by the Quantum Ehrenfest Method	4
A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces	4
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Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions	4
Synergistic regulation of chloride anion recognition using a triple‐functional sites receptor with two different cationic effectors	4
Correcting charge distribution in reduced Li‐molecule pair for computational screening of battery solvents	4
On closed‐shell interactions between heavy main‐group elements	4
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BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence quality of the lanthanides La‐Lu for solid‐state calculations	4
PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments	4
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The design of compounds with desirable properties – The anti‐HIV case study	4
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Fluxional halogen bonds in linear complexes of tetrafluorodiiodobenzene with dinitrobenzene	4
A new protocol for the identification of singlet fission sensitizers through computational screening	4
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