Journal of Computational Chemistry

Article	Citations
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems	891
LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory	550
All‐electron scalar relativistic basis sets for the elements Rb–Xe	112
DFT‐D4 counterparts of leading meta‐generalized‐gradient approximation and hybrid density functionals for energetics and geometries	63
CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening	48
AutoMeKin2021: An open‐source program for automated reaction discovery	46
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures	45
Atomistic simulation reveals structural mechanisms underlying D614G spike glycoprotein‐enhanced fitness in SARS‐COV‐2	41
XEDA, a fast and multipurpose energy decomposition analysis program	40
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation	40
A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications	40
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional	38
New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems	37
Massively parallel quantum chemical density matrix renormalization group method	33
Electrophilicity index revisited	32
Comparison of many‐particle representations for selected‐CI I: A tree based approach	29
Photochemistry in the strong coupling regime: A trajectory surface hopping scheme	26
Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density	26
Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study	26
Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach	25
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations	25
PyUNIxMD: A Python‐based excited state molecular dynamics package	24
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	24
CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field	24
Sensing mechanism elucidation of a europium(III) metal–organic framework selective to aniline: A theoretical insight by means of multiconfigurational calculations	24

The SHARK integral generation and digestion system	23
Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals	23
Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents	22
Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach	22
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations	22
Exploration of potential inhibitors for tuberculosis via structure‐based drug design, molecular docking, and molecular dynamics simulation studies	21
Advances in vibrational configuration interaction theory ‐ part 2: Fast screening of the correlation space	21
Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study	20
Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation	20
Study of mechanical, optical, and thermoelectric characteristics of Ba2XMoO6 (X = Zn, Cd) double perovskite for energy harvesting	20
On the strength of hydrogen bonding within water clusters on the coordination limit	20
A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited states	19
Advances in vibrational configuration interaction theory ‐ part 1: Efficient calculation of vibrational angular momentum terms	19
Elucidating the binding mechanism of thione‐containing mercaptopurine and thioguanine drugs to small gold clusters	19
Automation of AMOEBA polarizable force field for small molecules: Poltype 2	19
IGMPlot: A program to identify, characterize, and quantify molecular interactions	19
Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization	19
PSIXAS: A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method	19
ProteinUnet—An efficient alternative to SPIDER3‐single for sequence‐based prediction of protein secondary structures	18
Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters	18
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files	18
SEQCROW: AChimeraXbundle to facilitate quantum chemical applications to complex molecular systems	17
Data set and fitting dependencies when estimating protein mutant stability: Toward simple, balanced, and interpretable models	17
Assessing the validity of DLPNO‐CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions	17
Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications	16
HCVpred: A web server for predicting the bioactivity of hepatitis C virus NS5B inhibitors	16
QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity	16
Global double hybrids do not work for charge transfer: A comment on “Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states”	15
Interatomic exchange‐correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case	15
Structural, electronic, magnetic and thermoelectric properties of Tl2NbX6 (X = Cl, Br) variant perovskites calculated via density functional theory	15
Estimating the ligand‐binding affinity via λ‐dependent umbrella sampling simulations	14
iSPECTRON: A simulation interface for linear and nonlinear spectra with ab‐initio quantum chemistry software	14
Repurposing fusion inhibitor peptide against SARS‐CoV‐2	14
Judicious design functionalized 3D‐COF to enhance CO2 adsorption and separation	14
Conformers of dehydrogenated glycine isomers	14
Photophysical properties of heavy atom containing tetrasulfonyl phthalocyanines as possible photosensitizers in photodynamic therapy	14
CSiGaAl2−/0andCGeGaAl2−/0having planar tetracoordinate carbon atoms in their global minimum energy structures	14
Assessment of DLPNO‐CCSD(T)‐F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method	14
Temperature‐dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite CH3NH3PbI3	13
Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM	13
Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy	13
Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux	13
Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution	13
Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding	13
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory	13
Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation	13
A strategy for proline and glycine mutations to proteins with alchemical free energy calculations	12
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions	12
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory	12
Toward prediction of the precatalyst activation mechanism through the cross‐coupling reactions: Reduction of Pd(II) to Pd(0) in precatalyst of the type Pd‐PEPPSI	12

MOCASSIN: Metropolis and kinetic Monte Carlo for solid electrolytes	12
Chalcogen–mercury bond formation and disruption in model Rabenstein's reactions: A computational analysis	12
Superposition of waves or densities: Which is the nature of chemical resonance?	12
Effects of mussel‐inspired co‐deposition of 2‐hydroxymethyl methacrylate and poly (2‐methoxyethyl acrylate) on the hydrophilicity and binding tendency of common hemodialysis membranes: Molecular dynam	12
Modeling the effect of ion‐induced shock waves and DNA breakage with the reactive CHARMM force field	12
Prediction of lattice energy of benzene crystals: A robust theoretical approach	12
Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD‐DFT	12
Polarizable continuum models provide an effective electrostatic embedding model for fragment‐based chemical shift prediction in challenging systems	12
Drug repositioning to target NSP15 protein on SARS‐CoV‐2 as possible COVID‐19 treatment	12
DFT, DLPNO‐CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine	12
Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine	11
Instanton calculations of tunneling splittings in chiral molecules	11
QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations	11
Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves	11
Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts	11
Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)	11
TUPÃ: Electric field analyses for molecular simulations	11
MCML: Combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation	11
Parameterizing elastic network models to capture the dynamics of proteins	11
SuSMoST: Surface Science Modeling and Simulation Toolkit	11
CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study	10
The explicit role of electron exchange in the hydrogen bonded molecular complexes	10
Iodido equatorial ligands influence on the mechanism of action of Pt(IV) and Pt(II) anti‐cancer complexes: A DFT computational study	10
Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations	10
Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule	10
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
Quantum chemical topology at the spin–orbit configuration interaction level: Application to astatine compounds	10
Pseudospectral implementations of long‐range corrected density functional theory	10
Revisiting the effect of f‐functions in predicting the right reaction mechanism for hypervalent iodine reagents	10
Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: Inn−, InnSi−, and	10
PyCDFT: A Python package for constrained density functional theory	10
Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method	10
New insights in chemical reactivity from quantum chemical topology	10
On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds	10
A reaction route network for methanol decomposition on a Pt(111) surface	10
Comment on “Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms‐in‐molecules descriptors, binding energies, and energy components of symmet	10
Alchemical free energy calculations via metadynamics: Application to the theophylline‐RNA aptamer complex	10
The effect of different cutoff schemes in molecular simulations of proteins	10
Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory	10
Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for CO2 adsorption and activation	10
A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde	10
Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures	9
Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic‐type reactions	9
Conformational and electronic study of dopamine interacting with the D2 dopamine receptor	9
Assessment of local coupled cluster methods for excited states of BODIPY/Aza‐BODIPY families	9
A theoretical study on the alkali metal carboxylate‐promoted L‐Lactide polymerization	9
PASSerRank: Prediction of allosteric sites with learning to rank	9
Optimization of parallel implementation ofUNRESpackage for coarse‐grained simulations to treat large proteins	9
Strategies for the optimization of the structure of crystalline compounds	9
Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization	9
Identification of novel inhibitors for Prp protein of Mycobacterium tuberculosis by structure based drug design, and molecular dynamics simulations	9
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process	9
Generalized–ensemble method study: A helix‐mimetic compound inhibits protein–protein interaction by long‐range and short‐range intermolecular interactions	9
Evaluation of replica exchange with repulsive scaling approach for docking glycosaminoglycans	9
A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study	9
Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes	9
Overlapping electron density and the global delocalization of π‐aromatic fragments as the reason of conductivity of the biphenylene network	9
First‐principles based theoretical investigation of impact of polyolefin structure on photooxidation behavior	9
Comparative DFT study of vibrational, electronic, and optical properties of energetic alkali metal salts based on nitrogen‐rich 5‐aminotetrazole	9
Accurate prediction of norbornadiene cycle enthalpies by DLPNO‐CCSD(T1)/CBS method	9
Interaction of graphene with antipsychotic drugs: Is there any charge transfer process?	9
The active E4 structure of nitrogenase studied with different DFT functionals	9
Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications	9
A computational approach for modeling electronic circular dichroism of solvated chromophores	9
The role of electric field on decomposition of CL‐20/HMX cocrystal: A reactive molecular dynamics study	9
Simulation of ligand dissociation kinetics from the protein kinase PYK2	9
External fields in conceptual density functional theory	9
Introducing Pep McConst—A user‐friendly peptide modeler for biophysical applications	8
Potential energy function for a photo‐switchable lipid molecule	8
Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density	8
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector‐based embedding approach	8
Stabilization of group 14 elements E = C, Si, Ge by hetero‐bileptic ligands cAAC, MCOn with push‐pull mechanism	8
Anionic behavior and single‐molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analyses	8
Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be2MgnQ (Q = 0, −1; n = 1–11) clusters DFT study	8
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians	8
Developing a variation of 3D‐QSAR/MD method in drug design	8
The CH···HC interaction in biphenyl is a delocalized, molecular‐wide and entirely non‐classical interaction: Results from FALDI analysis	8
Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites	8
Conformational distributions of helical perfluoroalkyl substances and impacts on stability	8
Benchmark of density functional theory methods for the study of organic polysulfides	8

New strontium titanate polymorphs under high pressure	8
Divalent NI Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical Methods	8
Nonrigid water octamer: Computations with the 8‐cube	8
Estimations of FH···X hydrogen bond energies from IR intensities: Iogansen's rule revisited	8
Benchmark calculations of proton affinity and gas‐phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para‐substituted ben	8
Quantum computing in pharma: A multilayer embedding approach for near future applications	8
De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network	8
Electronic structures of NbGen−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group	8
Bonding situations in tricoordinated beryllium phenyl complexes	8
On the many‐body nature of intramolecular forces in FFLUX and its implications	8
Assessment of long‐range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts	7
Comprehensive 3D‐RISM analysis of the hydration of small molecule binding sites in ligand‐free protein structures	7
Orbital energies and nuclear forces in DFT: Interpretation and validation	7
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs	7
Prediction of self‐diffusion coefficients of chemically diverse pure liquids by all‐atom molecular dynamics simulations	7
Quadruple chemical bonding in the diatomic anions TcN−, RuC−, RhB−, and PdBe−	7
An automated method for graph‐based chemical space exploration and transition state finding	7
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	7
Algorithm to minimize MPI communications in the parallelized fast multipole method combined with molecular dynamics calculations	7
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants	7
Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics	7
XGBoost‐based intelligence yield prediction and reaction factors analysis of amination reaction	7
Encapsulation effect of π‐conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single‐walled carbon nanotubes	7
Cr2Gen− (n = 15–20) clusters with two Cr atoms exhibited antiferromagnetic coupling	7
TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on CspiroO bond dissociation and recovery	7
Boosting the conformational sampling by combining replica exchange with solute tempering and well‐sliced metadynamics	7
Toward efficient generation, correction, and properties control of unique drug‐like structures	7
Refined metadynamics through canonical sampling using time‐invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions	7
Graphene‐induced planarization of cyclooctatetraene derivatives	7
A self‐consistent coulomb bath model using density fitting	7
Tuning the quasi‐harmonic treatment of crystalline ionic liquids within the density functional theory	7
Polarization energies in the fragment molecular orbital method	7
A DLPNO‐CCSD(T) benchmarking study of intermolecular interactions of ionic liquids	7
Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network	6
Kylin 1.0: An ab‐initio density matrix renormalization group quantum chemistry program	6
A molecular dynamics study of a fully zwitterionic copolymer/ionic liquid‐based electrolyte: Li+ transport mechanisms and ionic interactions	6
A quantum‐chemical perspective on the laser‐induced alignment and orientation dynamics of the CH3X (X = F, Cl, Br, I) molecules	6
Mixed‐solvent molecular dynamics simulation‐based discovery of a putative allosteric site on regulator of G protein signaling 4	6
The physical nature of the ultrashort spike–ring interaction in iron maiden molecules	6
Explicit solvent repulsive scaling replica exchange molecular dynamics (RS‐REMD) in molecular modeling of protein‐glycosaminoglycan complexes	6
A QM/MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathways	6
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry	6
Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation	6
Effects of oxidative adsorbates and cluster formation on the electronic structure of nanodiamonds	6
Rational design of iron catalysts for C–X bond activation	6
Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method	6
Picture‐word order compound protein interaction: Predicting compound‐protein interaction using structural images of compounds	6
Dependence of the substituent energy on the level of theory	6
A molecular evolution algorithm for ligand design in DOCK	6
An inexpensive density functional theory‐based protocol to predict accurate 19F‐NMR chemical shifts	6
A tiny charge‐scaling in the OPLS‐AA + L‐OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols	6
Estimating reaction parameters in mechanism‐enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach	6
Fitting continuum wavefunctions with complex Gaussians: Computation of ionization cross sections	6
ClassicalGSG: Prediction of logP using classical molecular force fields and geometric scattering for graphs	6
Momentum removal to obtain the position‐dependent diffusion constant in constrained molecular dynamics simulation	6
Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5	6
EDA‐NOCV analysis of carbene‐borylene bonded dinitrogen complexes for deeper bonding insight: A fair comparison with a metal‐dinitrogen system	6
Dipolar 1,3‐cycloaddition of thioformaldehydeS‐methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronicO3,	6
An ETS‐NOCV‐based computational strategies for the characterization of concerted transition states involving CO2	6
Searching for local order parameters to classify water structures at triple points	6
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	6
Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride	6
Structural basis of BMP‐2 and BMP‐7 interactions with antagonists Gremlin‐1 and Noggin in Glioblastoma tumors	6
Keto‐enol tautomerism from the electron delocalization perspective	6
Comparative first principles‐based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D‐surface	6
Transport of hydrated nitrate and nitrite ions through graphene nanopores in aqueous medium	6
Exploration of high dimensional free energy landscapes by a combination of temperature‐accelerated sliced sampling and parallel biasing	5
The numerical evaluation of Slater integrals on graphics processing units	5
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program	5
Towards optimal boundary integral formulations of the Poisson–Boltzmann equation for molecular electrostatics	5
The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers	5
Mechanistic aspects of the synthesis of seven‐membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study	5
Hydration patterns of rings in drugs and relationship to lipophilicity: A DFT study	5
Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications	5
The Ad‐MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA	5
Accelerating the 3D reference interaction site model theory of molecular solvation with treecode summation and cut‐offs	5
σ‐Hole intermolecular interactions between carbon oxides and dihalogens: Ab‐initio investigations	5
Theoretical study of Aun clusters (n = 1–5) deposited on a rutile TiO2 (110) slab, concerning structure and stability	5
Thermal conductivity and conductance of protein in aqueous solution: Effects of geometrical shape	5
A new protocol for the identification of singlet fission sensitizers through computational screening	5
Quantum chemical rovibrational analysis of aminoborane and its isotopologues	5
The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments	5
Novel 6‐hydroxyquinolinone derivatives: Design, synthesis, antimicrobial evaluation, in silico study and toxicity profiling	5
New developments in the GDIS simulation package: Integration of VASP and USPEX	5
Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling	5
porE: A code for deterministic and systematic analyses of porosities	5
A method to apply bond‐angle constraints in molecular dynamics simulations	5
Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study	5
Optimization of density fitting auxiliary Slater‐type basis functions for time‐dependent density functional theory	5
Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	5
High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of H5C2NO2	5
Phase diagrams of the Ziff–Gulari–Barshad model on random networks	5
The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles	5
Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis	5
Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn–Sham orbitals be more beneficial than Hartree–Fock orbitals?	5