Theoretical Chemistry Accounts

Article	Citations
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study	33
Favipiravir tautomerism: a theoretical insight	31
Electrostatic potentials at the nuclei of atoms and molecules	21
Quantitative assessment of intramolecular hydrogen bonds in neutral histidine	20
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study	19
Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models	19
Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane	18
Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes	18
Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation	18
Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)$$_3$$(Dmp)(His124)(Trp122)]$$^+$$ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study	17
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	17
Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr3+, Cu2+ and Cd2+metal ions: a theoretical study	16
Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions	14
Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization	14
Mode specificity of a multi-channel reaction prototype: F + CH3OH → HF + CH3O/CH2OH	14
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory	13
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	13
Theoretical investigation on the non-covalent interactions of acetaminophen complex in different solvents: study of the enhancing effect of the cation–π interaction on the intramolecular hydrogen bond	12
A new active learning approach for global optimization of atomic clusters	12
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+)	12
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	11
Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques	10
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters	10
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	10
Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study	10

1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study	10
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer	9
Exploration of the mechanism, chemospecificity, regiospecificity and stereoselectivity of the cycloaddition reaction between 9α-hydroxyparthenolide and nitrilimine: MEDT study	9
Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties	9
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	9
Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies	9
Bonding analysis of the effect of strain on trigger bonds in organic-cage energetic materials	9
On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study	9
A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins	9
Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)0,1	8
W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene	8
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study	8
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	8
Reliability and performances of real-time time-dependent auxiliary density functional theory	8
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle	8
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective	8
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates	8
Theoretical O–CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules	8
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method	8
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate	8
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	8
Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study	7
Conformational changes for porphyrinoid derivatives: an information-theoretic approach study	7
Hammett constants from density functional calculations: charge transfer and perturbations	7
Variational properties of auxiliary density functionals	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
Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems	7
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	7
Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation	7
DNA cleavage by endonuclease I-DmoI: a QM/MM study and comparison with experimental data provide indications on the environmental effects	7
Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study	7
Charge transfer excitations and constrained density functional theory	7
Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase	7
The eigenvalue problem of one-dimensional Dirac operator	7
Theoretical study of the adsorption of diphenylalanine on pristine graphene	7
A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H2O complex	7
A DFT and wave function theory study of hydrogen adsorption on small beryllium oxide clusters	7
Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers	7
Theoretical investigation of the mechanism and regioselectivity of the 3-isopropyl-1,6-dimethyl-naphthalene and ar-himachalene in nitration reaction: a MEDT study	7
Benchmarking density functional theory methods for modelling cationic metal–argon complexes	7
Coordination’s preference and electronic structure of N-heterocyclic carbene–monometallic complexes: DFT evaluation of σ-bonding and π-backbonding interactions	6
Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework	6
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	6
Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels–Alder reactions with benzene: a density functional theory study	6
QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor	6
Study of self-assembly system of norfloxacin molecularly imprinted polymers based on simulated design	6
Rate rules for hydrogen abstraction reaction kinetics of polycyclic aromatic hydrocarbons and vinyl radical	6
Interaction of hydrogen with palladium–copper nanoalloys	6
A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster	6
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT	6

Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes	6
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach	6
Probing solvation electrostatics at the air–water interface	6
The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit	6
Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations	6
Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride	6
The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X = F or Cl): intermolecular strength, molecular orbital interactions and prediction of	6
Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex	6
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study	6
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment	6
Mechanism of hydrogen generation on stable Mo-edge of 2H-MoS2 in water from density functional theory	6
X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics	6
Growth of rare gases on coronene	5
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping	5
The sequence of amino acids as the basis for the model of biological activity of peptides	5
Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule	5
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction	5
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions	5
Theoretical analysis of the influence of C–H$$\cdots $$O bonds on the NMR constants of uracil in DMSO	5
DFT benchmark study of the O–O bond dissociation energy in peroxides validated with high-level ab initio calculations	5
Understanding the impact of correlation on bond length alternation in polyenes	5
Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method	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
Features of molecular structure of small non-IPR fullerenes: the two isomers of C50	5
Using the Gini coefficient to characterize the shape of computational chemistry error distributions	5
Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage	5
A new method for optimizing a set of nonlinear parameters: application in total Hartree–Fock atomic energy calculations	5
A theoretical study of radical scavenging antioxidant activity of 3-styrylchromone derivatives using DFT based on quantum chemical descriptors	5
Trends of chemical ordering in Pt-based nanoalloys	5
A revised formulation of the generalized subsystem vibrational analysis (GSVA)	5
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	5
An alternative approach to compute atomic hardness	5
A theoretical investigation of the $${{\rm SO}}({{B}^{3}\Sigma ^{-}{-}{X}^{3}\Sigma ^{-}}$$) vibronic transition using accurate analytical potential energy functions	5
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	5
Copper and neurodegenerative disorders: potential drugs for possible successful treatment	5
Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO	5
Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran	5
Elaborating and modulating the excited state intramolecular proton transfer behavior for 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol	5
A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abs	5
Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behavior	5
A DFT study on the molecular mechanism of the conjugated nitroalkenes polymerization process initiated by selected unsaturated nucleophiles	4
Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene	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
What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?	4
Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations	4
Two-dimensional Si3C: a promising high-capacity anode material for sodium-ion batteries	4
Electronic excited states of benzene in interaction with water clusters: influence of structure and size	4
Excitation energies through Becke’s exciton model within a Cartesian-grid KS DFT	4
Benchmark studies on protonated benzene (BZH+) and water (Wn, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods	4
Nuclear magnetic resonance parameters in Zn2, Cd2 and Hg2 dimers: relativistic calculations	4
High-temperature rate constants for CH3OCOH + OH reactions: the effects of multiple structures and paths	4
Rethinking the description of water product in polyatomic OH/OD + XH (X ≡ D, Br, NH2 and GeH3) reactions: theory/experimental comparison	4
Searching for distinct classes of atomic and molecular states using convergence and separability criteria	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
Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au)	4
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	4
Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study	4
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl	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
Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics	4
Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S)	4
Hückeloid model for planar boranes	4
Catalytic ethylene oxidation by Cu–Au core–shell nanoclusters: a computational study	4
Heats of formation for aluminium compounds with EnAt1 and EnAt2	4
Application of coverage-dependent micro-kinetic study to investigate direct H2O2 synthesis mechanism on Pd(111) surface	4
Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach	4
First principles calculation of enhanced absorptions of Sr3MgSi2O8-δSδ in UV region induced by sulfide ions substituting for oxygen ions	4
Electron binding energies from static linear response calculations	4
Hypothesis for coordination number of critical fluid molecules expressed in model potential and critical temperature for simple substances	4
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles	4
On the growth behavior, structures, energy, and magnetic properties of bimetallic $$\hbox {M}_{{n}}\hbox {Pd}_{{n}}$$ (M = Co, Ni; n = 1–10) clusters	4
Structures and vertical detachment energies of water cluster anions (H2O)−n with n = 6–11	4
Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations	4
Electronic transitions in Rb2+ dimers solvated in helium	4
The promoting mechanism of SO42− on CeO2 for selective catalytic reduction of NO by NH3: A DFT study	4
Structure, stability and bonding features of AlnSim clusters	4
Photoexcitation of cresyl violet dye in aqueous solution: TD-DFT study	3
BO2 substituted novel alkyl biphenyl liquid crystalline series: dependence of geometrical and electronic properties on the alkyl chain length	3
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study	3

On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations	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
Self-interaction-correction and electron removal energies	3
Explicit solvation effects on low-index Fe surfaces and small particles as adsorbents of Arsenic species: a DFT study	3
Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part	3
From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations	3
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study	3
Dielectric behavior of water in [bmim] [$$\hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study	3
Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions	3
Determination of molecular properties for moscovium halides (McF and McCl)	3
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes	3
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis	3
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	3
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer	3
Edge resolvability of crystal cubic carbon structure	3
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme	3
Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis	3
Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: a DFT study	3
Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case	3
Sodium and lithium ions in aerosol: thermodynamic and rayleigh light scattering properties	3
Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study	3
Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method	3
Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH	3
Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks	3
Antioxidant activity of Trolox derivatives toward methylperoxyl radicals: thermodynamic and kinetic theoretical study	3
Density-functional theory studies of vanadium oxide clusters and their cations	3
Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method	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
Aromaticity of Cope and Claisen rearrangements	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
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	3
Benchmarking lattice energy of a model 1D molecular HF crystal	3
Bond orders in metalloporphyrins	3
Treating nuclei in molecules with quantum mechanical respect	3
Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au$$_{20}^{-}$$	3
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters	3
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	3
Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study	3
A kinetic perspective of charge transfer reactions: the downfall of hard/soft acid/base interactions	3
Three-center two-electron bonds in the boranes B2H6 and B3H8− from the quantum interference perspective	3
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	3
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation	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
Influence of explicit water molecules on the charge migration dynamics of peptidomimetics: a DFT study	2
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters	2
The fluorescence mechanism of a probe based on benzothiazole group to detect HClO	2
CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight	2
A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms	2
Quest of new molecular frameworks for photoinduced carbon monoxide-releasing molecules: a computational prospective	2
Theoretical design and rotational conformation analysis of molecular bevel gear with triptycene as rotator	2
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities	2
Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families	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
Study on graphene-like monolayer ZnS1−xOx: structural and optoelectronic properties	2
Radiative association of P and Cl atoms	2
Impact of nuclear quantum effects on the $$^{13}$$C nuclear shielding of linear carboxylates in water	2
The ethanol–metal interaction in bimetallic clusters of Pt and Rh	2
Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface	2
Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method	2
A scale of atomic magnetizability	2
Kinetic insights into ethynyl radical with isobutane and neopentane	2
Ab initio study of thermophysical properties of β-PbO2 under high temperature and pressure	2
Mechanism and kinetic investigations of 5-fluorouracil tautomeric conversions in the gas phase: DFT and CBS-QB3 methods using multichannel Rice–Ramsperger–Kassel–Marcus steady-state approximation theo	2
Evaluation of the electronic structure and charge transfer in the Cu2O22+ core using multiconfigurational methods	2
Electron nuclear dynamics with plane wave basis sets: complete theory and formalism	2
First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups	2
Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH2OO with H2O molecule	2
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO	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
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	2
Investigating the helium purification performance of Si-RHO zeolite membrane at the atomistic scale	2
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	2
Molecular hydration of carbohydrates: quantum chemical study of xylofuranose–(H2O)n clusters	2
The metastable structures of anthracene-argon clusters inside helium nanodroplets	2
First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals	2
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	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
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study	2
Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method	2
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	2
CH4–N2, NH3–N2, H2O–N2 and HF–N2 complexes: Ab initio studies and comparisons—transition to hydrogen bonding	2
Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory	2
Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation	2
Including tunneling into the classical cross sections and rate constants for the N(2D) + H2 (v = 0, j = 0) reaction	2
An ab initio study of some hydrogen-bonded complexes of chloroform and bromoform: red-shifted or blue-shifted hydrogen bonds?	2
Pauli energy and information-theoretic approach for evaluating dynamic and nondynamic electron correlation	2
Theoretical investigation on the substituent effects of the C–H/π interaction	2
The investigation on ibuprofen methyl ester isomerization as a fundamental stage in the preparation of antipyretic medicine (R)-ibuprofen: a computational insight	2
A theoretical study on aza-Michael additions	2
Modeling of carbon nanospheres poly (9-vinylcarbazole) composites interaction: effect of diameter, distance and CNSs number	2
Chemical fixation of CO2 with propylene oxide catalyzed by Trimethylsulfonium bromide in the presence of HBr: a computational study	2
On the dominant local metric dimension of certain polyphenyl chain graphs	2
Expression for effective dielectric permittivity of polar liquid at molecular scale	2