Journal of Computational Chemistry

Article	Citations
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems	816
LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory	531
All‐electron scalar relativistic basis sets for the elements Rb–Xe	106
DFT‐D4 counterparts of leading meta‐generalized‐gradient approximation and hybrid density functionals for energetics and geometries	63
How accurate are TD‐DFT excited‐state geometries compared to DFT ground‐state geometries?	57
CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening	48
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures	44
AutoMeKin2021: An open‐source program for automated reaction discovery	41
Atomistic simulation reveals structural mechanisms underlying D614G spike glycoprotein‐enhanced fitness in SARS‐COV‐2	41
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional	35
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation	34
New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems	34
XEDA, a fast and multipurpose energy decomposition analysis program	33
Massively parallel quantum chemical density matrix renormalization group method	33
Electrophilicity index revisited	28
Comparison of many‐particle representations for selected‐CI I: A tree based approach	27
A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications	27
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	25
Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density	25
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations	24
Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach	24
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	24
Photochemistry in the strong coupling regime: A trajectory surface hopping scheme	24
Sensing mechanism elucidation of a europium(III) metal–organic framework selective to aniline: A theoretical insight by means of multiconfigurational calculations	24
PyUNIxMD: A Python‐based excited state molecular dynamics package	23

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals	23
CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field	23
Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach	22
The SHARK integral generation and digestion system	21
Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents	21
Exploration of potential inhibitors for tuberculosis via structure‐based drug design, molecular docking, and molecular dynamics simulation studies	20
On the strength of hydrogen bonding within water clusters on the coordination limit	20
Encapsulation of Mg2 inside a C60 cage forms an electride	20
Advances in vibrational configuration interaction theory ‐ part 2: Fast screening of the correlation space	20
Exhaustive search of the configurational space of heat‐shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking	20
Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study	20
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations	20
Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation	20
Automation of AMOEBA polarizable force field for small molecules: Poltype 2	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
A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited states	19
Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters	18
Advances in vibrational configuration interaction theory ‐ part 1: Efficient calculation of vibrational angular momentum terms	18
Elucidating the binding mechanism of thione‐containing mercaptopurine and thioguanine drugs to small gold clusters	18
Data set and fitting dependencies when estimating protein mutant stability: Toward simple, balanced, and interpretable models	17
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files	17
ProteinUnet—An efficient alternative to SPIDER3‐single for sequence‐based prediction of protein secondary structures	17
Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications	16
IGMPlot: A program to identify, characterize, and quantify molecular interactions	16
HCVpred: A web server for predicting the bioactivity of hepatitis C virus NS5B inhibitors	16
Assessing the validity of DLPNO‐CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions	16
Double hybrid DFT calculations with Slater type orbitals	15
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
QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity	15
SEQCROW: AChimeraXbundle to facilitate quantum chemical applications to complex molecular systems	15
Interatomic exchange‐correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case	15
Judicious design functionalized 3D‐COF to enhance CO2 adsorption and separation	14
iSPECTRON: A simulation interface for linear and nonlinear spectra with ab‐initio quantum chemistry software	14
MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all‐atom molecular dynamics simulations	14
Repurposing fusion inhibitor peptide against SARS‐CoV‐2	14
Estimating the ligand‐binding affinity via λ‐dependent umbrella sampling simulations	14
CSiGaAl2−/0andCGeGaAl2−/0having planar tetracoordinate carbon atoms in their global minimum energy structures	14
Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM	13
Assessment of DLPNO‐CCSD(T)‐F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method	13
Study of mechanical, optical, and thermoelectric characteristics of Ba2XMoO6 (X = Zn, Cd) double perovskite for energy harvesting	13
Conformers of dehydrogenated glycine isomers	13
Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux	13
Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation	13
Photophysical properties of heavy atom containing tetrasulfonyl phthalocyanines as possible photosensitizers in photodynamic therapy	12
Temperature‐dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite CH3NH3PbI3	12
Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding	12
Modeling the effect of ion‐induced shock waves and DNA breakage with the reactive CHARMM force field	12
MOCASSIN: Metropolis and kinetic Monte Carlo for solid electrolytes	12
A strategy for proline and glycine mutations to proteins with alchemical free energy calculations	12

Superposition of waves or densities: Which is the nature of chemical resonance?	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
Prediction of lattice energy of benzene crystals: A robust theoretical approach	12
Chalcogen–mercury bond formation and disruption in model Rabenstein's reactions: A computational analysis	12
Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution	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
Structural, electronic, magnetic and thermoelectric properties of Tl2NbX6 (X = Cl, Br) variant perovskites calculated via density functional theory	12
Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy	11
Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts	11
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions	11
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	11
Parameterizing elastic network models to capture the dynamics of proteins	11
Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD‐DFT	11
Polarizable continuum models provide an effective electrostatic embedding model for fragment‐based chemical shift prediction in challenging systems	11
Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)	11
SuSMoST: Surface Science Modeling and Simulation Toolkit	11
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory	11
Instanton calculations of tunneling splittings in chiral molecules	11
MCML: Combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation	10
Alchemical free energy calculations via metadynamics: Application to the theophylline‐RNA aptamer complex	10
Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory	10
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory	10
A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde	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
The effect of different cutoff schemes in molecular simulations of proteins	10
Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule	10
Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for CO2 adsorption and activation	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
Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves	10
Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations	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
The explicit role of electron exchange in the hydrogen bonded molecular complexes	10
A theoretical study on the alkali metal carboxylate‐promoted L‐Lactide polymerization	9
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	9
Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine	9
Strategies for the optimization of the structure of crystalline compounds	9
Comparative DFT study of vibrational, electronic, and optical properties of energetic alkali metal salts based on nitrogen‐rich 5‐aminotetrazole	9
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process	9
Conformational and electronic study of dopamine interacting with the D2 dopamine receptor	9
QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations	9
The active E4 structure of nitrogenase studied with different DFT functionals	9
CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study	9
A computational approach for modeling electronic circular dichroism of solvated chromophores	9
Optimization of parallel implementation ofUNRESpackage for coarse‐grained simulations to treat large proteins	9
First‐principles based theoretical investigation of impact of polyolefin structure on photooxidation behavior	9
Accurate prediction of norbornadiene cycle enthalpies by DLPNO‐CCSD(T1)/CBS method	9
Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic‐type reactions	9
Generalized–ensemble method study: A helix‐mimetic compound inhibits protein–protein interaction by long‐range and short‐range intermolecular interactions	9
A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study	9
Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications	9
A reaction route network for methanol decomposition on a Pt(111) surface	9
Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes	9
Iodido equatorial ligands influence on the mechanism of action of Pt(IV) and Pt(II) anti‐cancer complexes: A DFT computational study	9
Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: Inn−, InnSi−, and	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
Interaction of graphene with antipsychotic drugs: Is there any charge transfer process?	9
Assessment of local coupled cluster methods for excited states of BODIPY/Aza‐BODIPY families	9
TUPÃ: Electric field analyses for molecular simulations	9
De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network	8
Anionic behavior and single‐molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analyses	8
New strontium titanate polymorphs under high pressure	8
PASSerRank: Prediction of allosteric sites with learning to rank	8
Introducing Pep McConst—A user‐friendly peptide modeler for biophysical applications	8
External fields in conceptual density functional theory	8
Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures	8
Stabilization of group 14 elements E = C, Si, Ge by hetero‐bileptic ligands cAAC, MCOn with push‐pull mechanism	8
Evaluation of replica exchange with repulsive scaling approach for docking glycosaminoglycans	8
On the many‐body nature of intramolecular forces in FFLUX and its implications	8
Nonrigid water octamer: Computations with the 8‐cube	8
The role of electric field on decomposition of CL‐20/HMX cocrystal: A reactive molecular dynamics study	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
Conformational distributions of helical perfluoroalkyl substances and impacts on stability	8

Improving the heterointerface in hybrid organic–inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations	8
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra	8
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians	8
Overlapping electron density and the global delocalization of π‐aromatic fragments as the reason of conductivity of the biphenylene network	8
Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites	8
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector‐based embedding approach	8
Simulation of ligand dissociation kinetics from the protein kinase PYK2	7
Assessment of long‐range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts	7
XGBoost‐based intelligence yield prediction and reaction factors analysis of amination reaction	7
Comprehensive 3D‐RISM analysis of the hydration of small molecule binding sites in ligand‐free protein structures	7
Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics	7
TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on CspiroO bond dissociation and recovery	7
Divalent NI Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical Methods	7
Algorithm to minimize MPI communications in the parallelized fast multipole method combined with molecular dynamics calculations	7
Developing a variation of 3D‐QSAR/MD method in drug design	7
Toward efficient generation, correction, and properties control of unique drug‐like structures	7
The CH···HC interaction in biphenyl is a delocalized, molecular‐wide and entirely non‐classical interaction: Results from FALDI analysis	7
Polarization energies in the fragment molecular orbital method	7
Graphene‐induced planarization of cyclooctatetraene derivatives	7
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs	7
Bonding situations in tricoordinated beryllium phenyl complexes	7
Potential energy function for a photo‐switchable lipid molecule	7
Orbital energies and nuclear forces in DFT: Interpretation and validation	7
Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density	7
Quantum computing in pharma: A multilayer embedding approach for near future applications	7
Electronic structures of NbGen−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group	7
Quadruple chemical bonding in the diatomic anions TcN−, RuC−, RhB−, and PdBe−	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
Transport of hydrated nitrate and nitrite ions through graphene nanopores in aqueous medium	6
Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method	6
Kylin 1.0: An ab‐initio density matrix renormalization group quantum chemistry program	6
A self‐consistent coulomb bath model using density fitting	6
A molecular dynamics study of a fully zwitterionic copolymer/ionic liquid‐based electrolyte: Li+ transport mechanisms and ionic interactions	6
A DLPNO‐CCSD(T) benchmarking study of intermolecular interactions of ionic liquids	6
Encapsulation effect of π‐conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single‐walled carbon nanotubes	6
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry	6
Estimating reaction parameters in mechanism‐enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach	6
A QM/MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathways	6
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants	6
ClassicalGSG: Prediction of logP using classical molecular force fields and geometric scattering for graphs	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
Prediction of self‐diffusion coefficients of chemically diverse pure liquids by all‐atom molecular dynamics simulations	6
An automated method for graph‐based chemical space exploration and transition state finding	6
Dipolar 1,3‐cycloaddition of thioformaldehydeS‐methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronicO3,	6
Dependence of the substituent energy on the level of theory	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
Searching for local order parameters to classify water structures at triple points	6
The physical nature of the ultrashort spike–ring interaction in iron maiden molecules	6
Trajectory on‐the‐fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone	6
Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be2MgnQ (Q = 0, −1; n = 1–11) clusters DFT study	6
Refined metadynamics through canonical sampling using time‐invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions	6
Absorption and emission properties of 5‐phenyl tris(8‐hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential	6
Momentum removal to obtain the position‐dependent diffusion constant in constrained molecular dynamics simulation	6
EDA‐NOCV analysis of carbene‐borylene bonded dinitrogen complexes for deeper bonding insight: A fair comparison with a metal‐dinitrogen system	6
Cr2Gen− (n = 15–20) clusters with two Cr atoms exhibited antiferromagnetic coupling	6
Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network	6
Benchmark of density functional theory methods for the study of organic polysulfides	6
An ETS‐NOCV‐based computational strategies for the characterization of concerted transition states involving CO2	6
Tuning the quasi‐harmonic treatment of crystalline ionic liquids within the density functional theory	6
An inexpensive density functional theory‐based protocol to predict accurate 19F‐NMR chemical shifts	6
Explicit solvent repulsive scaling replica exchange molecular dynamics (RS‐REMD) in molecular modeling of protein‐glycosaminoglycan complexes	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
Fitting continuum wavefunctions with complex Gaussians: Computation of ionization cross sections	6
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	6
Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation	6
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
σ‐Hole intermolecular interactions between carbon oxides and dihalogens: Ab‐initio investigations	5
Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study	5
A molecular evolution algorithm for ligand design in DOCK	5
Mixed‐solvent molecular dynamics simulation‐based discovery of a putative allosteric site on regulator of G protein signaling 4	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
Phase diagrams of the Ziff–Gulari–Barshad model on random networks	5
MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations	5
GAMaterial—A genetic‐algorithm software for material design and discovery	5
Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis	5
Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling	5
Picture‐word order compound protein interaction: Predicting compound‐protein interaction using structural images of compounds	5
Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation	5
Towards optimal boundary integral formulations of the Poisson–Boltzmann equation for molecular electrostatics	5
Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals	5
A tiny charge‐scaling in the OPLS‐AA + L‐OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols	5
A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack	5
The Ad‐MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA	5
The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles	5
Exploration of high dimensional free energy landscapes by a combination of temperature‐accelerated sliced sampling and parallel biasing	5
Thermal conductivity and conductance of protein in aqueous solution: Effects of geometrical shape	5
Optimization of density fitting auxiliary Slater‐type basis functions for time‐dependent density functional theory	5
A new protocol for the identification of singlet fission sensitizers through computational screening	5
High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of H5C2NO2	5
Quantum chemical rovibrational analysis of aminoborane and its isotopologues	5
Mechanistic details of metal‐free cyclization reaction of organophosphorus oxide with alkynes mediated by 2,6‐lutidine and Tf2O	5