Theoretical Chemistry Accounts

Article	Citations
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study	48
Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes	28
Electrostatic potentials at the nuclei of atoms and molecules	25
Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models	23
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study	20
Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study	20
Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions	19
DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)	17
Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models	16
Mode specificity of a multi-channel reaction prototype: F + CH3OH → HF + CH3O/CH2OH	15
Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization	15
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory	14
A new active learning approach for global optimization of atomic clusters	14
Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective	13
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer	13
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	12
Computational study of noncovalent interactions within the various complexes of para aminosalicylic acid and Cr2+, Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+ cations: exploration of the enhancing effect of the c	12
Structural design and physicochemical specifications exploring of the new di-cationic ionic liquids (D-ILs) composed of para-xylyl linked N-Methylimidazolium cation and various anions: a full M06–2X c	12
On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study	11
Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers	11
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters	11
Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study	11
Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties	10
Theoretical investigation of the mechanism and regioselectivity of the 3-isopropyl-1,6-dimethyl-naphthalene and ar-himachalene in nitration reaction: a MEDT study	10
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study	10

Conformational changes for porphyrinoid derivatives: an information-theoretic approach study	10
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates	10
Exploration of the mechanism, chemospecificity, regiospecificity and stereoselectivity of the cycloaddition reaction between 9α-hydroxyparthenolide and nitrilimine: MEDT study	9
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective	9
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle	9
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping	9
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	9
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method	9
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	9
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	8
Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study	8
Charge transfer excitations and constrained density functional theory	8
A revised formulation of the generalized subsystem vibrational analysis (GSVA)	8
Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study	8
Probing solvation electrostatics at the air–water interface	8
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate	8
Reliability and performances of real-time time-dependent auxiliary density functional theory	8
Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation	8
QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor	8
Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems	7
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	7
Hammett constants from density functional calculations: charge transfer and perturbations	7
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment	7
Insights into the mechanism and stereoselectivity of the [3+2] cycloaddition reaction between N-methyl-C-(4-hydroxylphenyl) nitrone and maleic anhydride with a molecular electron density theory perspe	7
Benchmarking density functional theory methods for modelling cationic metal–argon complexes	7
Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex	7
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study	7
Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels–Alder reactions with benzene: a density functional theory study	7
Variational properties of auxiliary density functionals	7
Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method	7
Interaction of hydrogen with palladium–copper nanoalloys	7
The eigenvalue problem of one-dimensional Dirac operator	7
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction	7
Electron binding energies from static linear response calculations	7
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl	7
Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride	7
Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase	6
Growth of rare gases on coronene	6
Microkinetic modelling in computational homogeneous catalysis and beyond	6
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities	6
Study of self-assembly system of norfloxacin molecularly imprinted polymers based on simulated design	6
X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics	6
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy	6
An alternative approach to compute atomic hardness	6
Using the Gini coefficient to characterize the shape of computational chemistry error distributions	6
A theoretical study of radical scavenging antioxidant activity of 3-styrylchromone derivatives using DFT based on quantum chemical descriptors	6
Trends of chemical ordering in Pt-based nanoalloys	6
Comparison of different approaches to derive classical bonded force-field parameters for a transition metal cofactor: a case study for non-heme iron site of ectoine synthase	6
Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework	6
Features of molecular structure of small non-IPR fullerenes: the two isomers of C50	6

Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes	6
Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran	6
Unveiling the mechanism, selectivity, solvent and temperature effects on the [3 + 2] cycloaddition reaction of N-methyl-C-(2-furyl) nitrone with maleimide derivatives from the molecular electron densi	6
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	5
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	5
Excitation energies through Becke’s exciton model within a Cartesian-grid KS DFT	5
Exceptional bifurcated chalcogen bonding interaction between Ph2N2O2 and only one σ–hole on XCY (X=S, Se, Te and Y=O, S, Se, Te): a DFT study	5
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	5
Hückeloid model for planar boranes	5
Theoretical analysis of the influence of C–H$$\cdots $$O bonds on the NMR constants of uracil in DMSO	5
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	5
Photoexcitation of cresyl violet dye in aqueous solution: TD-DFT study	5
On the growth behavior, structures, energy, and magnetic properties of bimetallic $$\hbox {M}_{{n}}\hbox {Pd}_{{n}}$$ (M = Co, Ni; n = 1–10) clusters	5
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme	5
Understanding the impact of correlation on bond length alternation in polyenes	5
The sequence of amino acids as the basis for the model of biological activity of peptides	5
Copper and neurodegenerative disorders: potential drugs for possible successful treatment	5
Application of coverage-dependent micro-kinetic study to investigate direct H2O2 synthesis mechanism on Pd(111) surface	5
Edge resolvability of crystal cubic carbon structure	5
Elaborating and modulating the excited state intramolecular proton transfer behavior for 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol	5
Understanding the regioselectivity of the copper(I)- and ruthenium(II)- catalyzed [3 + 2] cycloadditions of azido derivative of ribose with terminal alkyne: a theoretical study	5
On the dominant local metric dimension of certain polyphenyl chain graphs	5
Kinetic insights into ethynyl radical with isobutane and neopentane	5
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions	5
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	4
Study on graphene-like monolayer ZnS1−xOx: structural and optoelectronic properties	4
On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations	4
Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons	4
Dynamical simulation of collision-induced dissociation of pyrene dimer cation	4
Electronic transitions in Rb2+ dimers solvated in helium	4
Antioxidant activity of Trolox derivatives toward methylperoxyl radicals: thermodynamic and kinetic theoretical study	4
Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH2OO with H2O molecule	4
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	4
Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach	4
Aromaticity of Cope and Claisen rearrangements	4
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer	4
Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study	4
A theoretical method to assess cyclability of intercalation electrode materials using DFT	4
Electronic excited states of benzene in interaction with water clusters: influence of structure and size	4
Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S)	4
From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations	4
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study	4
Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene	4
Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method	4
First principles calculation of enhanced absorptions of Sr3MgSi2O8-δSδ in UV region induced by sulfide ions substituting for oxygen ions	4
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	4
Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations	4
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study	4
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters	4
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles	4
A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields	4
Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations	4
Nuclear magnetic resonance parameters in Zn2, Cd2 and Hg2 dimers: relativistic calculations	4
The promoting mechanism of SO42− on CeO2 for selective catalytic reduction of NO by NH3: A DFT study	4
Distance degree vector and scalar sequences of corona and lexicographic products of graphs with applications to dynamic NMR and dynamics of nonrigid molecules and proteins	4
Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state	4
A theoretical study on aza-Michael additions	4
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]	3
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds	3
Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part	3
Explicit solvation effects on low-index Fe surfaces and small particles as adsorbents of Arsenic species: a DFT study	3
Experimental spectroscopic and molecular docking investigations of the anticancer drugs aprepitant and capecitabine	3
Dielectric behavior of water in [bmim] [$$\hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study	3
Sodium and lithium ions in aerosol: thermodynamic and rayleigh light scattering properties	3
Self-interaction-correction and electron removal energies	3
Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions	3
A kinetic perspective of charge transfer reactions: the downfall of hard/soft acid/base interactions	3
CH4–N2, NH3–N2, H2O–N2 and HF–N2 complexes: Ab initio studies and comparisons—transition to hydrogen bonding	3
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes	3
Adsorption studies of air pollutants on α-SbP with density functional theory	3
Chemical fixation of CO2 with propylene oxide catalyzed by Trimethylsulfonium bromide in the presence of HBr: a computational study	3
The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach	3
CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight	3
DFT investigation on the effect of the permutation of some electron donating and accepting groups in the charge transfer process within 2-((E)-[2-hydroxyphenyl)imino] methyl)phenol	3
Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction	3
Treating nuclei in molecules with quantum mechanical respect	3
Theoretical investigation of the mechanism of ethanol to propene catalyzed by phosphorus-modified FAU zeolite	3
Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations	3
Pauli energy and information-theoretic approach for evaluating dynamic and nondynamic electron correlation	3
Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case	3

First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals	3
On the doping of the Ga12As12 cluster with groups p and d atomic impurities	3
Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks	3
Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study	3
Density-functional theory studies of vanadium oxide clusters and their cations	3
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	3
Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface	3
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters	3
Insight into solvent-polarity-regulated photoinduced excited state behaviors for E-HBT fluorophore: a theoretical investigation	3
Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis	3
Bond orders in metalloporphyrins	3
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO	3
Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons	3
Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au$$_{20}^{-}$$	3
Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study	3
Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments	3
The ethanol–metal interaction in bimetallic clusters of Pt and Rh	3
Newly designed melatonin analogues with potential neuroprotective effects	3
Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method	3
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters	3
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis	3
Ab initio study of the structural and electronic properties of Al/Mg-doped NaMO2 (M = V, Cr and Ni) for sodium-ion batteries application	3
BO2 substituted novel alkyl biphenyl liquid crystalline series: dependence of geometrical and electronic properties on the alkyl chain length	3
The metastable structures of anthracene-argon clusters inside helium nanodroplets	2
Comparison of DAFH and FALDI-like approaches	2
Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach	2
The reliability of the small-core lanthanide effective core potentials	2
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study	2
A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4)	2
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional	2
Relativistic effects for the superheavy reaction Og + 2Ts2 → OgTs4 (Td or D4h): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs4 and prediction of the	2
First-principle investigation of structures and energy properties of $$({\textbf {Pt}}_{3}{} {\textbf {Cu}})_{{\varvec{n}}}$$, n = 10–11 nanoclusters	2
Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory	2
Adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunction based on DFT study	2
Quest of new molecular frameworks for photoinduced carbon monoxide-releasing molecules: a computational prospective	2
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry	2
Including tunneling into the classical cross sections and rate constants for the N(2D) + H2 (v = 0, j = 0) reaction	2
Ab initio calculation of the excited states of nitropyrenes	2
Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure	2
Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines	2
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	2
Impact of nuclear quantum effects on the $$^{13}$$C nuclear shielding of linear carboxylates in water	2
Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene	2
Expression for effective dielectric permittivity of polar liquid at molecular scale	2
DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes	2
Theoretical investigation of the structure and spectroscopy of uranium oxide species	2
Energy, orbital and structural stacking landscape of a purine homodimer system	2
Ab initio study of thermophysical properties of β-PbO2 under high temperature and pressure	2
The fluorescence mechanism of a probe based on benzothiazole group to detect HClO	2
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation	2
A scale of atomic magnetizability	2
Theoretical study of the reaction mechanism between triphenylphosphine with dialkyl acetylenedicarboxylates in the presence of benzotriazole	2
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	2
A theoretical study of the comparison of gas-phase electronic properties and structure of pyridinium-based ionic liquids with different anions (chloride, bromide and iodide)	2
Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation	2
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches	2
Tuning the electronic effects in designing ligands for the inhibition of rotamase activity of FK506 binding protein	2
Rotational thermodynamic parameters for symmetric-top, linear-top and spherical-top molecules: classical versus quantum approach and New analytical partition functions	2
Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation	2
Molecular dynamics simulations of sodium nanoparticle deposition on magnesium oxide	2
Alkali metal chlorides in DMSO–methanol binary mixtures: insights into the structural properties through molecular dynamics simulations	2
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	2
Investigating the helium purification performance of Si-RHO zeolite membrane at the atomistic scale	2
Density functional study on electrochemical reduction of carbon dioxide to C1 products using zinc oxide catalyst	2
Rigid, strained, and flexible: a DFT study of a backbone-affected monohydride formation of salen and salan complexes	2
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	2
Charge and energy sharing in the fragmentation of astrophysically relevant carbon clusters	2
Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method	2
A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb)-doped bismuth ferrite oxide (BiFeO3) for CO gas adsorption	2
First-principles calculations on the structures and electronic properties of the TMW2On (TM = Mn–Ni, n = 1–6) clusters	2
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective	2
A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms	2
Dramatic effect of the nature of R on the intrinsic acidity and basicity of potential astrochemical R–C≡COH and R–C≡CSH compounds	2
On the short and long phosphorescence lifetimes of aromatic carbonyls	2
First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups	2
Exploring an intermolecular Ge/B frustrated Lewis pair from a multicentre Zintl Lewis base	2
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	2
Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization	2
Reconsideration of chemical indices in conceptual density functional theory	2
Hydrogenations of Isocyanic Acid: A Computational Study on Four Possible Concerted Paths for Formamide Formation	2
Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families	2
Computational design of a molecularly imprinted polymer to cyhalothrin	1
Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery	1
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	1
Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures	1
Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study	1
Optical activities of helical polymers: a crystal orbital theory based on Wannier functions	1
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	1
Finite difference representation of information-theoretic approach in density functional theory	1
Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble	1
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	1
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	1
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study	1
On the stabilization of the Li$$^+$$-Li$$^+$$ interaction by microsolvation with rare-gas atoms	1
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	1