Journal of Computational Chemistry

Article	Citations
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems	1263
A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications	64
CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening	62
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation	55
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures	55
AutoMeKin2021: An open‐source program for automated reaction discovery	54
XEDA, a fast and multipurpose energy decomposition analysis program	49
The SHARK integral generation and digestion system	49
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional	48
New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems	42
Electrophilicity index revisited	41
Massively parallel quantum chemical density matrix renormalization group method	38
Study of mechanical, optical, and thermoelectric characteristics ofBa2XMoO6(X = Zn, Cd) double perovskite for energy harvesting	37
Comparison of many‐particle representations for selected‐CI I: A tree based approach	32
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations	31
Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents	30
Automation of AMOEBA polarizable force field for small molecules: Poltype 2	30
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations	29
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	29
Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters	29
CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field	28
PyUNIxMD: A Python‐based excited state molecular dynamics package	27
Exploration of potential inhibitors for tuberculosis via structure‐based drug design, molecular docking, and molecular dynamics simulation studies	27
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files	26
Advances in vibrational configuration interaction theory ‐ part 2: Fast screening of the correlation space	25

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals	24
Advances in vibrational configuration interaction theory ‐ part 1: Efficient calculation of vibrational angular momentum terms	23
Structural, electronic, magnetic and thermoelectric properties of Tl2NbX6 (X = Cl, Br) variant perovskites calculated via density functional theory	23
Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach	23
Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation	23
IGMPlot: A program to identify, characterize, and quantify molecular interactions	23
A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited states	22
Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization	22
Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study	22
SEQCROW: AChimeraXbundle to facilitate quantum chemical applications to complex molecular systems	22
Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM	21
Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy	18
Opto‐electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applications	18
Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications	18
Judicious design functionalized 3D‐COF to enhance CO2 adsorption and separation	18
Temperature‐dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite CH3NH3PbI3	17
Assessment of DLPNO‐CCSD(T)‐F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method	17
QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity	17
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”	17
Data set and fitting dependencies when estimating protein mutant stability: Toward simple, balanced, and interpretable models	17
Photophysical properties of heavy atom containing tetrasulfonyl phthalocyanines as possible photosensitizers in photodynamic therapy	16
A strategy for proline and glycine mutations to proteins with alchemical free energy calculations	16
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory	15
Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding	15
iSPECTRON: A simulation interface for linear and nonlinear spectra with ab‐initio quantum chemistry software	15
Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution	15
Simulation of ligand dissociation kinetics from the protein kinase PYK2	14
Quantum computing in pharma: A multilayer embedding approach for near future applications	14
Drug repositioning to target NSP15 protein on SARS‐CoV‐2 as possible COVID‐19 treatment	14
Optimization of parallel implementation ofUNRESpackage for coarse‐grained simulations to treat large proteins	14
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	14
TUPÃ: Electric field analyses for molecular simulations	14
Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: Inn−, InnSi−, and	14
External fields in conceptual density functional theory	14
CSiGaAl2−/0andCGeGaAl2−/0having planar tetracoordinate carbon atoms in their global minimum energy structures	14
Repurposing fusion inhibitor peptide against SARS‐CoV‐2	14
Instanton calculations of tunneling splittings in chiral molecules	13
Prediction of self‐diffusion coefficients of chemically diverse pure liquids by all‐atom molecular dynamics simulations	13
QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations	13
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory	13
Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)	13
Revisiting the effect of f‐functions in predicting the right reaction mechanism for hypervalent iodine reagents	13
Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD‐DFT	13
Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for CO2 adsorption and activation	13
On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds	13
Assessment of long‐range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts	12
Parameterizing elastic network models to capture the dynamics of proteins	12
CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study	12
Prediction of lattice energy of benzene crystals: A robust theoretical approach	12
Superposition of waves or densities: Which is the nature of chemical resonance?	12

Benchmark of density functional theory methods for the study of organic polysulfides	12
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	12
Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites	12
Exploring the molecular basis of UG‐rich RNA recognition by the human splicing factor TDP‐43 using molecular dynamics simulation and free energy calculation	12
Pseudospectral implementations of long‐range corrected density functional theory	12
PASSerRank: Prediction of allosteric sites with learning to rank	12
MCML: Combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation	11
Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications	11
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	11
Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis	11
XGBoost‐basedintelligence yield prediction and reaction factors analysis of amination reaction	11
Evaluation of replica exchange with repulsive scaling approach for docking glycosaminoglycans	11
A computational approach for modeling electronic circular dichroism of solvated chromophores	11
Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine	11
Cr2Gen− (n = 15–20) clusters with two Cr atoms exhibited antiferromagnetic coupling	11
A reaction route network for methanol decomposition on a Pt(111) surface	11
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process	10
New insights in chemical reactivity from quantum chemical topology	10
A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study	10
Iodido equatorial ligands influence on the mechanism of action of Pt(IV) and Pt(II) anti‐cancer complexes: A DFT computational study	10
Strategies for the optimization of the structure of crystalline compounds	10
First‐principles based theoretical investigation of impact of polyolefin structure on photooxidation behavior	10
A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde	10
Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic‐type reactions	10
Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes	10
Estimations of FH···X hydrogen bond energies from IR intensities: Iogansen's rule revisited	10
Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization	10
Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule	10
Generalized–ensemble method study: A helix‐mimetic compound inhibits protein–protein interaction by long‐range and short‐range intermolecular interactions	10
The explicit role of electron exchange in the hydrogen bonded molecular complexes	10
The role of electric field on decomposition of CL‐20/HMX cocrystal: A reactive molecular dynamics study	10
Overlapping electron density and the global delocalization of π‐aromatic fragments as the reason of conductivity of the biphenylene network	10
GAMaterial—A genetic‐algorithm software for material design and discovery	10
The CH···HC interaction in biphenyl is a delocalized, molecular‐wide and entirely non‐classical interaction: Results from FALDI analysis	9
Polarization energies in the fragment molecular orbital method	9
EDA‐NOCV analysis of carbene‐borylene bonded dinitrogen complexes for deeper bonding insight: A fair comparison with a metal‐dinitrogen system	9
Bonding situations in tricoordinated beryllium phenyl complexes	9
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	9
Developing a variation of 3D‐QSAR/MD method in drug design	9
Comparative DFT study of vibrational, electronic, and optical properties of energetic alkali metal salts based on nitrogen‐rich 5‐aminotetrazole	9
Stabilization of group 14 elements E = C, Si, Ge byhetero‐bilepticligandscAAC,MCOnwithpush‐pullmechanism	9
Graphene‐induced planarization of cyclooctatetraene derivatives	9
New strontium titanate polymorphs under high pressure	9
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians	9
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry	9
Identification of novel inhibitors for Prp protein of Mycobacterium tuberculosis by structure based drug design, and molecular dynamics simulations	9
Conformational distributions of helical perfluoroalkyl substances and impacts on stability	9
An ETS‐NOCV‐based computational strategies for the characterization of concerted transition states involving CO2	9
Advancing molecular graphs with descriptors for the prediction of chemical reaction yields	9
An automated method for graph‐based chemical space exploration and transition state finding	8
TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on CspiroO bond dissociation and recovery	8
A tiny charge‐scaling in the OPLS‐AA + L‐OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols	8
Explicit solvent repulsive scaling replica exchange molecular dynamics (RS‐REMD) in molecular modeling of protein‐glycosaminoglycan complexes	8
Estimating reaction parameters in mechanism‐enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach	8
Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density	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
Picture‐word order compound protein interaction: Predicting compound‐protein interaction using structural images of compounds	8
A DLPNO‐CCSD(T) benchmarking study of intermolecular interactions of ionic liquids	8
Introducing Pep McConst—A user‐friendly peptide modeler for biophysical applications	8
Orbital energies and nuclear forces in DFT: Interpretation and validation	8
Momentum removal to obtain the position‐dependent diffusion constant in constrained molecular dynamics simulation	8
Toward efficient generation, correction, and properties control of unique drug‐like structures	8
A molecular evolution algorithm for ligand design in DOCK	8
Quadruple chemical bonding in the diatomic anions TcN−, RuC−, RhB−, and PdBe−	8
MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations	8
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants	8
Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications	8
A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack	7
Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling	7
Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network	7
Crystal structures and P–T phase diagrams of SrC2O5 and BaC2O5	7
Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry	7
Mixed‐solvent molecular dynamics simulation‐based discovery of a putative allosteric site on regulator of G protein signaling 4	7
Optimization of density fitting auxiliary Slater‐type basis functions for time‐dependent density functional theory	7
Algorithm to minimize MPI communications in the parallelized fast multipole method combined with molecular dynamics calculations	7
Influence of conventional hydrogen bonds in the intercalation of phenanthroline derivatives with DNA: The important role of the sugar and phosphate backbone	7
Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn–Sham orbitals be more beneficial than Hartree–Fock orbitals?	7
The comparison of structure, nature of bond, and electronic transitions in [M(η5‐Cp)(η5‐C60Me5)] (M = Fe2+, R	7
Dipolar 1,3‐cycloaddition of thioformaldehydeS‐methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronicO3,	7
Searching for local order parameters to classify water structures at triple points	7

Tuning the quasi‐harmonic treatment of crystalline ionic liquids within the density functional theory	7
Automated handling of complex chemical structures in Z‐matrix coordinates—The chemcoord library	7
Modeling spin relaxation in complex radical systems using MolSpin	7
A method to apply bond‐angle constraints in molecular dynamics simulations	7
Kylin 1.0: An ab‐initio density matrix renormalization group quantum chemistry program	7
Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics	7
Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package	7
Boosting the conformational sampling by combining replica exchange with solute tempering and well‐sliced metadynamics	7
Comparative first principles‐based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D‐surface	6
Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method	6
Thermal conductivity and conductance of protein in aqueous solution: Effects of geometrical shape	6
A molecular dynamics study of a fully zwitterionic copolymer/ionic liquid‐based electrolyte: Li+ transport mechanisms and ionic interactions	6
An inexpensive density functional theory‐based protocol to predict accurate 19F‐NMR chemical shifts	6
Towards improved FAIRness of the ThermoML Archive	6
DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals	6
Terminal end‐on coordination of dinitrogen versus isoelectronic CO: A comparison using the charge displacement analysis	6
The physical nature of the ultrashort spike–ring interaction in iron maiden molecules	6
Novel 6‐hydroxyquinolinone derivatives: Design, synthesis, antimicrobial evaluation, in silico study and toxicity profiling	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
Effects of oxidative adsorbates and cluster formation on the electronic structure of nanodiamonds	6
Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation	6
σ‐Hole intermolecular interactions between carbon oxides and dihalogens: Ab‐initio investigations	6
MARVEL analysis of high‐resolution rovibrational spectra of  13C 16O 2	6
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program	6
PyVisA: Visualization and Analysis of path sampling trajectories	6
A new protocol for the identification of singlet fission sensitizers through computational screening	6
Automatic generation of complementary auxiliary basis sets for explicitly correlated methods	6
Quantum chemical rovibrational analysis of aminoborane and its isotopologues	6
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n‐octanol–water partition coefficient (logP) for druglike molecules using MM‐	6
The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers	6
CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol	6
A density fitting scheme for the fast evaluation of molecular electrostatic potential	6
Hydration patterns of rings in drugs and relationship to lipophilicity: A DFT study	6
ZZS similarity tool: The online tool for similarity screening to identify chemicals of potential concern	6
Density‐functional theory (DFT) and time‐dependent DFT study of the chemical and physical origins of key photoproperties of end‐group derivatives of a nonfullerene acceptor molecule for bulk heterojun	6
High‐throughput screening of spin states for transition metal complexes with spin‐polarized extended tight‐binding methods	6
Towards optimal boundary integral formulations of the Poisson–Boltzmann equation for molecular electrostatics	6
A theoretical investigation into gallic acid pyrolysis	6
A quantum‐chemical perspective on the laser‐induced alignment and orientation dynamics of the CH3X (X = F, Cl, Br, I) molecules	6
Keto‐enol tautomerism from the electron delocalization perspective	6
Exploring phosphoryl oxygen basicity in U(VI) complexation: A comparative study from trialkyl phosphate to phosphine oxide	6
Rational design of iron catalysts for C–X bond activation	6
Mechanistic aspects of the synthesis of seven‐membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study	6
ClassicalGSG: Prediction of logP using classical molecular force fields and geometric scattering for graphs	6
Exploration of high dimensional free energy landscapes by a combination of temperature‐accelerated sliced sampling and parallel biasing	5
Machine‐learning assisted scheduling optimization and its application in quantum chemical calculations	5
A real space picture of the role of steric effects inSN2reactions	5
GPU‐specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations	5
Density functional theory studies on molecular geometry, spectroscopy, HOMO–LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes	5
Hydration of selenolate moiety: Ab initio investigation of properties of O–H⋯Se(–) hydrogen bonds in CH3Se(–)⋯(H2O)n clusters	5
Path integral Brownian chain molecular dynamics: A simple approximation of quantum vibrational dynamics	5
Rational design of pincer‐nickel complexes for catalytic cyanomethylation of benzaldehyde: A systematic DFT study	5
Behavior of counterpoise correction in many‐body molecular clusters of organic compounds: Hartree–Fock interaction energy perspective	5
Prediction of acid pKa values in the solvent acetone based on COSMO‐RS	5
The Ad‐MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA	5
The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments	5
The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles	5
Modeling the spectral properties of poly(x‐phenylenediamine) conducting polymers using a combined TD‐DFT and electrostatic embedding approach	5
Hydration of divalent lanthanides, Sm2+ and Eu2+: A molecular dynamics study with polarizable AMOEBA force field	5
Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency	5
Protein secondary structure motifs: A kinematic construction	5
Dependence of the substituent energy on the level of theory	5
Molecular adsorption on coinage metal subnanoclusters: ADFT+D3investigation	5
The numerical evaluation of Slater integrals on graphics processing units	5
Composition‐selective full inclusion host–guest interaction of azobenzene‐containing photoresponsive nanoring with fullerene C60	5
ModelingUV–Visspectra of low dimensional materials using electrostatic embedding: The case ofCdSe	5
A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation	5
Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules	5
Taking the Monte‐Carlo gamble: How not to buckle under the pressure!	5
High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of H5C2NO2	5
The stability of oxygen‐centered radicals and its response to hydrogen bonding interactions	5
Insights into molecular cluster materials with adamantane‐like core structures by considering dimer interactions	5
Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules	5
Pseudopotentials for coarse‐grained cross‐link‐assisted modeling of protein structures	5
Benchmark ab initio proton affinity and gas‐phase basicity of α‐alanine based on coupled‐cluster theory and statistical mechanics	5
Decoding the reaction mechanism of the cyclocondensation of ethyl acetate2‐oxo‐2‐(4‐oxo‐4H‐pyrido [1.2‐a] pyrimidin‐3‐yl) polyazaheterocycle and ethylenediamine using bond evolution	5
porE: A code for deterministic and systematic analyses of porosities	5
Electrostatically embedded molecules‐in‐molecules approach and its application to molecular clusters	5
Confining CO2 inside sI clathrate‐hydrates: The impact of the CO2–water interaction on quantized dynamics	5
Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine (ILE)N, 1 ≤ N ≤ 6, in water solution	5
Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods	5
Excited states of ortho‐nitrobenzaldehyde as a challenging case for single‐ and multi‐reference electronic structure theory	5
Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+	5
Screening seven‐electron boron‐centered radicals for dinitrogen activation	5
Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	5
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for mor	5
Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules	5
The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)	5
New developments in the GDIS simulation package: Integration of VASP and USPEX	5
An improved Poisson‐Nernst‐Planck ion channel model and numerical studies on effects of boundary conditions, membrane charges, and bulk concentrations	5
Accelerating the 3D reference interaction site model theory of molecular solvation with treecode summation and cut‐offs	5
ESCASA: Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance‐assisted protein structure modeling. I. Backbone and H<	5
Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters	4
The nature of persistent interactions in two model β‐grasp proteins reveals the advantage of symmetry in stability	4
Unveiling gas‐phase oxidative coupling of methane via data analysis	4