Journal of Computational Chemistry

Article	Citations
Beryllium bonding with noble gas atoms	1473
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	48
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Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	32
A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides	32
How do spin‐scaled double hybrids designed for excitation energies perform for noncovalent excited‐state interactions? An investigation on aromatic excimer models	31
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	30
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Comment on “A posteriori localization of many‐body excited states through simultaneous diagonalization”	29
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Free energy change estimation: The Divide and Conquer MBAR method	24
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First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3: For renewable energy applications	23
Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone	23
On the sensitivity of computed partial charges toward basis set and (exchange‐)correlation treatment	23
Front Cover	22
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Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory	21
Unveiling gas‐phase oxidative coupling of methane via data analysis	19
CellSys: An open‐source tool for building initial structures for bio‐membranes and drug‐delivery systems	18
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The nature of persistent interactions in two model β‐grasp proteins reveals the advantage of symmetry in stability	18
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Reinforcement learning for in silico determination of adsorbate—substrate structures	17
How delocalized are the polyacenes?	17
Ground and excited state charge transfer at aqueous nanodiamonds	17
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Separation of hydrocarbon mixture of neopentane and n‐hexane using NaY zeolite: Large distinct diffusivity	16
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Ab initio characterization of the aluminum dimer in its X3Πu and A3∑g− electronic states	16
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Mechanistic study on the coupling reaction of CO2 with propylene oxide catalyzed by (CH3)4PI·MgCl2	15
Computational exploration of the copper(I)‐catalyzed conversion of hydrazones to dihalogenated vinyldiazene derivatives	15
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Using steered molecular dynamic tension for assessing quality of computational protein structure models	14
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A fast approximate extension of the interacting quantum atoms energy decomposition to excited states	13
Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies	12
Another look at energetically quasi‐degenerate structures of the gold cluster Au27q with q = 1, 0, −1	12
FFLUX molecular simulations driven by atomic Gaussian process regression models	12
Comparison of group 14 elements in sp3 and sp2 environment by fragment structure energy analysis	12
A density fitting scheme for the fast evaluation of molecular electrostatic potential	12
Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules	12
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An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine	11
Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride	11
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Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	11
Sparse group selection and analysis offunction‐relatedresidue forprotein‐staterecognition	11
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Enhancement of energy decomposition analysis in fragment molecular orbital calculations	11
Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atoms	11
Ionization, intrinsic basicity, and intrinsic acidity of unsaturated diols of astrochemical interest: 1,1‐ and 1,2‐ethenediol: A theoretical survey	11
Small molecules (CO2, iPrNCO, and iPrNCNiPr) activation by the metallomimetics (μ‐Hydrido) diborane anion: A DFT	11
The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments	10
Molecular basis of RNA recognition by TBP of HIV‐1 from multiple molecular dynamics simulations and energy predictions	10
Fulleride‐metal η5 sandwich and multi‐decker sandwich complexes: A DFT prediction	10
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Calculation of absolute Raman scattering cross‐sections using vibrational self‐consistent field/vibrational configuration interaction wave functions	10
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Computational study of ground‐state properties of μ2‐bridged group 14 porphyrinic sandwich complexes	10
Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts	10
Exploring the inhibition mechanism of SARS‐CoV‐2 main protease by ebselen: A molecular docking, molecular dynamics simulation and DFT approach	10
Investigation of water substitution at RuII complexes by conceptual density function theory approach	10
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σ versus π‐radical: Tuning the electronic nature of neutral carbon (I) compounds with three non‐bonding electrons	10
Formation and infrared spectroscopic characterization of carbon suboxide complexes TM‐η1‐C3O2 and the inserted ketenylidene complexes OCTMCCO	10
ParaCopasi: A package for parallel biochemical simulation and analysis	9
Total and orbital density‐based analyses of molecules revealing long‐range interaction regions	9
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon	9
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Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions	9
Structure and bonding of proximity‐enforced main‐group dimers stabilized by a rigid naphthyridine diimine ligand	9
Number of sites‐based solver for determining coverages from steady‐state mean‐field micro‐kinetic models	9
Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride	9
Development of molecular cluster models to probe pyrite surface reactivity	9
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	9
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Resolving coupled pH titrations using alchemical free energy calculations	9
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Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	9
Response to comment on “Superposition of waves or densities: Which is the nature of chemical resonance?”	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
Toward more potent imidazopyridine inhibitors of Candida albicans Bdf1: Modeling the role of structural waters in selective ligand binding	9
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Promising insights in parallel grid‐based algorithms for quantum chemical topology	8
Triacylglyceride melting point determination using coarse‐grained molecular dynamics	8
An efficient method by combining different basis sets and SAPT levels	8
Understanding the molecular mechanism of γ‐elimination of nitrous acid in the framework of the molecular electron density theory	8
A comprehensive analysis of charge transfer effects on donor‐pyrene (bridge)‐acceptor systems using different substituents	8
Repurposing fusion inhibitor peptide against SARS‐CoV‐2	8
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Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands	8
Mechanistic aspects of the synthesis of seven‐membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study	8
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	8
A computational approach for modeling electronic circular dichroism of solvated chromophores	8
The Nobel history of computational chemistry. A personal perspective	8
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Extended N‐centered ensemble density functional theory of double electronic excitations	8
GUIDE: A GUI for automated quantum chemistry calculations	8
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid	8
Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach	8
Magnetic properties of CrMnGen (n = 3–20) clusters	7
Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis	7
Distance geometry and protein loop modeling	7
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	7
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The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy	7
XEDA, a fast and multipurpose energy decomposition analysis program	7
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation	7
Comparison of many‐particle representations for selected‐CI I: A tree based approach	7
Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules	7
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	7
Investigation of glucose electrooxidation mechanism over N‐modified metal‐doped graphene electrode by density functional theory approach	7
Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization	7
Behavior of counterpoise correction in many‐body molecular clusters of organic compounds: Hartree–Fock interaction energy perspective	7
Quantum chemical rovibrational analysis of aminoborane and its isotopologues	7
SAnDReS 2.0: Development of machine‐learning models to explore the scoring function space	7
The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers	7
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains	7
The physical nature of the ultrashort spike–ring interaction in iron maiden molecules	7
Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionals	7
Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes	7
Exploring phosphoryl oxygen basicity in U(VI) complexation: A comparative study from trialkyl phosphate to phosphine oxide	7
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SEQCROW: AChimeraXbundle to facilitate quantum chemical applications to complex molecular systems	6
A tiny charge‐scaling in the OPLS‐AA + L‐OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols	6
Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation	6
Development of a machine learning‐based target‐specific scoring function for structure‐based binding affinity prediction for human dihydroorotate dehydrogenase inhibitors	6
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	6

Unveiling the Antiferromagnetic Properties of Cr2Pbn (n = 3–20) Clusters	6
Stable, aromatic, and electrophilic azepinium ions: Design using quantum chemical methods	6
Exploring the Possibility of a Planar Tetracoordinate Boron in BXY3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study	6
DC24: A new density coherence functional for multiconfiguration density‐coherence functional theory	6
Intermolecular interaction energies with AROFRAG–A systematic approach for fragmentation of aromatic molecules	6
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Correction to “Terminal end‐on coordination of dinitrogen vs. isoelectronic CO: A comparison using the charge displacement analysis”	6
Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO‐MST Continuum Solvation Model	6
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional	6
Discovery of a series of silicon‐based ferrimagnets in CrMnSin (n = 4–20) clusters	6
An ANI‐2 enabled open‐source protocol to estimate ligand strain after docking	6
Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7)	6
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	6
Clustering one million molecular structures on GPU within seconds	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
Comparative study of the photocatalytic activity of g‐C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical study	6
Modulating the oxygen affinity of porphyrins with metals, ligands, and functional groups: A DFT study	6
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Linear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium‐Bearing MgCnH Carbon Chains and Related Isomers	6
PASSerRank: Prediction of allosteric sites with learning to rank	6
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	6
A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenes	6
The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)	6
pKa prediction in non‐aqueous solvents	6
Advancing molecular graphs with descriptors for the prediction of chemical reaction yields	6
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	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
Appraisal of the Fragments‐In‐Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals	6
Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules	6
Learning organo‐transition metal catalyzed reactions by graph neural networks	6
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A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications	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	5
Foreword to the special issue for Elfi Kraka	5
TUPÃ: Electric field analyses for molecular simulations	5
Optimization of density fitting auxiliary Slater‐type basis functions for time‐dependent density functional theory	5
Constant advance replicas method for locating minimum energy paths and transition states	5
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Bonding situation in isolable silver(I) carbonyl complexes of the Scorpionates	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
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Computationally rational design of metal‐involving halogen bonds with π‐covalency: Structures and bonding analysis	5
Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	5
High throughput selection of organic cathode materials	5
A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid–water clusters	5
Computational investigation of the radical‐mediated mechanism of formation of difluoro methyl oxindoles: Elucidation of the reaction selectivity and yields	5
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Quantum cluster equilibrium theory applied to liquid ammonia	5
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Towards optimal boundary integral formulations of the Poisson–Boltzmann equation for molecular electrostatics	5
Analytical quadrature method using recurrence formulas for two‐electron integrals of frequency‐dependent Breit interaction	5
Bonding situations in tricoordinated beryllium phenyl complexes	5
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A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces	5
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Maximal occupation by bases of π‐hole bands surrounding linear molecules	5
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
Pseudospectral implementations of long‐range corrected density functional theory	5
Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package	5
Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysis	5
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Two novel semiconducting B2CO monolayers with high carrier mobilities	5
Theoretical prediction of closed‐shell paramagnetism for scandium and yttrium hydride	5
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In silico study suggests potential drugs that target CD151 to treat breast cancer and glioblastoma	5
Density functional theory studies on molecular geometry, spectroscopy, HOMO–LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes	5
Discriminating and understanding molecular crystal polymorphism	5
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Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT‐related properties	5
[10]annulene: Electrocyclization mechanisms	5
Tuning the quasi‐harmonic treatment of crystalline ionic liquids within the density functional theory	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
Quadruple chemical bonding in the diatomic anions TcN−, RuC−, RhB−, and PdBe−	5
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Integrated design environment: A multi‐use platform for design idea capture, evaluation, and tracking in medicinal chemistry	4
Computing Accurate & Reliable Rovibrational Spectral Data for Aluminum‐Bearing Molecules	4
Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions	4
Training machine learning potentials for reactive systems: A Colab tutorial on basic models	4
A new protocol for the identification of singlet fission sensitizers through computational screening	4
Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices	4
A variant on the CREST iMTD algorithm for noncovalent clusters of flexible molecules	4
A quick solvation energy estimator based on electronegativity equalization	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
ModelingUV–Visspectra of low dimensional materials using electrostatic embedding: The case ofCdSe	4
Coherent Excitation of the CH Stretching Vibrations in C2H4+: The Role of the Derivative Coupling Studied by the Quantum Ehrenfest Method	4
Mechanistic insights into the role of cyclodextrin in the regioselective radical CH trifluoromethylation of aromatic compounds	4
Mixed‐solvent molecular dynamics simulation‐based discovery of a putative allosteric site on regulator of G protein signaling 4	4
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Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited	4
Characterization of the role of Kunitz‐type protease inhibitor domain in dimerization of amyloid precursor protein	4