International Journal of Quantum Chemistry

Article	Citations
Cover Image, Volume 121, Issue 18	69
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Cover Image, Volume 121, Issue 24	54
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Potential energy surface and band gap landscape of molybdenum and titanium disulfides	48
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster	47
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity	42
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Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight	39
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods	37
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity	33
Issue Information	30
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study	29
Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions	29
Control of chirality, bond flexing and anharmonicity in an electric field	27
Exponentially correlated Hylleraas‐configuration interaction studies of atomic systems. II. Non‐relativistic energies of the 1 through 6 states of the Li+ ion	27
Deciphering the Influence of Alkylene Bridged and Chelating Mode on Pd—C and Pd—X (X = Cl, Br, and I) Bonding Interaction Within Bis‐(NHC)‐Palladium Complexes Using Quantum Chemistry Tools	26
Investigation of parameters affecting the high harmonic generation from monolayer WS2	26
Issue Information	25
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups	25
Computation of entropy measures for phthalocyanines and porphyrins dendrimers	24
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study	23
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots	23
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question	23
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms	23

Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems	22
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption	22
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Sui	21
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	20
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	20
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s)	20
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians	19
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Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field	17
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Cover Image, Volume 121, Issue 12	17
Cover Image, Volume 121, Issue 23	16
Issue Information	16
Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes	15
Parameter andqasymptotics of Lq‐norms of hypergeometric orthogonal polynomials	15
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms	15
Cover Image, Volume 121, Issue 20	15
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The nature of the NO bond in amine oxides	14
Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster th	14
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A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I	14
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Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures	13
A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions	13
First principle investigations of long‐range magnetic exchange interactions via polyacene couplers	13
Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel, Density Functional Theory—Study	13
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces	12
Is there a better way of representing stationary wave functions than basis expansion?	12
Quantum computational quantification of protein–ligand interactions	12
Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?	12
Solution of Schrödinger Equation for Simple Diatomic Molecules Using One‐Parameter 1s Slater‐Type Orbitals Wave Function	12
Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron‐induced intramolecular proton transfer reactions in 8‐hydroxyquinoline	12
ISI Energy Change Due to an Edge Deletion	12
Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters	12
Limonene: A scented and versatile tropospheric free radical deactivator	12
Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study	11
Orientations of hexagonal chains with extremal values of the Randić index	11
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The influence of cations on the dipole moments of neighboring polar molecules	11
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties	11
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Theoretical study on initial decomposition paths of several [5,6,5]‐tricyclic, [5,7,5]‐tricyclic and [5,8,5]‐tricyclic heterocyclic energetic materials based on fused ring	11
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy	11
Investigating the Optoelectronic Properties of 2‐D and 3‐D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach	11
Metastable aluminum boride: density functional theory study of prerequisites of formation	11
Two three‐electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states	11
Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells	10
DFT‐based systematic study on the structural, optoelectronic, thermodynamic, vibrational, and mechanical behavior of Ruddlesden Popper perovskites Sr2XO4 (X	10
Accelerating the theoretical study of Li‐polysulfide adsorption on single‐atom catalysts via machine learning approaches	10

Structural stability and thermodynamic properties of (Y2O3)n (n = 1–15) clusters based on density functional theory	10
Comment on: Uncommonly accurate energies for the general quartic oscillator	10
Dipole transition‐matrix elements and oscillator strengths for the C4+doubly excited states with Coulomb and screened Coulomb (Debye–Hückel) potentials	9
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Issue Information	9
On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations	9
Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi	9
Issue Information	9
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A failure of double hybrid density functional method: Out‐of‐plane bending vibrations for the carbon‐carbon double‐bonded molecules	9
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Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries	8
Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model	8
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DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes	8
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Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study	8
QSPR analysis for certain bio‐molecular architectures	8
Issue Information	8
Computational study of van der Waals interaction at the sub‐nanometer scale and its influence on the molecular behavior under confinement conditions in graphene‐2D h‐BN heterostructure	8
Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene	8
A computational study of MgmHn nanoclusters with n:m ≥ 2:1 for efficient hydrogen storage	8
Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study	7
Generation of Database of Polymer Acceptors and Machine Learning‐Assisted Screening of Efficient Candidates	7
Ultralarge Hyperpolarizability, Novel Ladder‐Type Heteroarenes Electro‐Optic Chromophores: Influence of Fused Heterocyclic π‐System and Push–Pull Effect on Nonlinear Optical Properties	7
Molecular frame dipole moment of diatomic molecules within relativistic coupled‐cluster framework: A comparative study of expectation value versus energy derivative approach	7
Issue Information	7
Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules	7
Dihydro‐1H‐Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro‐Optics: A DFT Study of Hyperpolaizability and Electronic Excitations	7
The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells	7
SVECV‐f12: Benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers	7
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Unveiling the zwitterionic and stepwise mechanism for the domino reactions of amidine with 1,2,4,5‐ and 1,2,3,5‐tetrazines	7
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A first principles study of nonlinear optical properties of a quinoline derivative	7
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies	7
Theoretical designs of ORR/OER single‐atom catalysts TM@Ti2CT2 (T = O, S, Cl)	7
Intrinsic magnetism with high critical temperatures and piezoelectricity in 2D transition metal tetraborides	7
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A viewpoint on population analyses	7
Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals	6
Issue Information	6
Prediction the structure, mechanical properties and melting point ofD8m‐Mo5SiB2andCmcm‐Mo5SiB2	6
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Solvent‐dependent mechanistic aspects for the redox reaction of paraquat in basic solution	6
Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance	6
Issue Information	6
Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures	6
New insights into phosphorus biphilicity: Stereochemistry of monocyclic aminophosphoranes formation	6
Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene	6
Density functional theory study of graphene adhesion on WX2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects	6
Cover Image, Volume 121, Issue 19	6
Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties	6
Proton absorption and penetration behaviors in Pt‐supported graphene	6
Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory	6
Modeling interactions between trypanothione and antimony‐oxide clusters	6
Spectroscopic, DFT, In Silico, and Estimation of Biological Activity of 2,4‐Dichloro‐6,7‐Dimethoxyquinazoline as a Potential Anti‐Alzheimer's Disease Therapeutic Agent	6
TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction	6
Theoretical Study of Halogen Anion Batteries With Ultra‐Thin InSe	6
QuantumMonte Carlo: Reduction of time‐step error with the wave function correction method	6
Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study	6
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Quality testing analysis of Ve‐degree based entropies by using benzene derivatives	5
First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study	5
DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane	5
First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds	5
DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds	5
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering	5
Optical Response of a Position‐Dependent Optomechanical System With N‐Type Four‐Level Atoms	5
Issue Information	5
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus:II.Spin‐singlet (excited) and spin‐triplet (lowest) states of heli	5
Cover Image, Volume 121, Issue 17	5
Exploring the enhanced performance of Sb2S3/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory appro	5
Oriented electric field stabilized beryllium dimer	5
The role of quantum chemistry in covalent inhibitor design	5
Electronic and thermo‐physical properties of double antiperovskites X6SOA2 (X = Na, K and A = Cl, Br, I): A non‐toxic and efficient energy storage materials	5

Comparative study of chitosan derivatives through CoM‐polynomial	5
Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices	5
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature	5
Oxygen reduction activity of sulfur‐functionalized Ti3C2S2 supported single‐atom catalysts by first‐principles calculations	5
Does alkyl chain unsaturation affect tunability of the aryl alkyl imidazolium‐based ion pairs?	5
Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes	5
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On the line shape of the total rovibronic absorption in laser‐dressed diatomic molecules	5
Structure, stability and reactivity of inverse sandwich complexes M‐Be3‐M and M‐Zn3‐M (M = Li, Na, K, Cu, Ag, Au)	5
Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background	5
Comparative study of GQ and QG indices as potentially favorable molecular descriptors	5
Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions	5
Study of the Torquoselectivity of a Set of Unusual Ring‐Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the Methodologies of Natural Bond Orbital Analysis an	5
Photothermally and optomechanically induced transparency in a hybrid optomechanical system	5
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Prediction on the high‐energy density covalent organic frameworks with diamond network	5
Monomer morphology selection rules for an accurate design of bulk heterojunction: An updated theoretical account	5
Experimental nibble for computational chemists: On the construction and CO2 capture by different zeolite imidazole ester framework‐8 and ionic	4
Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process	4
Selective separation of Am(III)/Eu(III) by effectively adjusting the aliphatic ring in bis‐1,2,4‐triazine ligands: A theoretical study	4
Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method	4
Quantitative structure‐property relationshiptechniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods	4
Adsorption and Gas Sensing Properties of h‐BN/WS2 Heterojunction for Toxic Gases: A DFT Study	4
Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation	4
A quantum chemical prediction on arc interruption capability of dielectric gases	4
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Computational study of the alcoholysis for organophosphorus pesticides: The reaction of phoxim with methanol	4
Substantial second‐order nonlinear optical properties of novel hexamolybdate‐julolidine hybrids: A density functional theory (DFT) study	4
Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds	4
Effect of bridged spacers and auxiliary acceptors on Dye Sensitized Solar Cell sensitizers: A density functional theory‐based investigation	4
Multilevel approach to the initial guess for self‐consistent field calculations	4
Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes	4
Working equation of linear response time‐dependent density functional theory: First‐order polarization propagator approximation	4
Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study	4
SVECV‐f12: A composite scheme for accurate and cost‐effective evaluation of reaction barriers. II. Benchmarking using Karton's BH28 barrier heights database	4
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The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package	4
Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell	4
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Automating the IRC‐Analysis within Eyringpy	4
Fisher information and density functional theory	4
First‐Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water‐Splitting Material: Blue‐P/Hf2CO2 vdW Heterostructure	4
State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range	4
A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes	4
Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations	4
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites	4
Increasing the kinetic stability of a gas‐phase contact ion‐pair through enhancement of the carbocation stability	4
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	4
Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction	4
A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives	4
Response to comment	4
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters	4
Modeling of the oxygen defect formation in YCrO3	4
First‐principles study on the plutonium ions interaction with diamide molecules in acid solutions	4
DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5‐Trimethyl‐1,3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer Agent	4
Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model	4
QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network	3
Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn)	3
The strength of a chemical bond	3
Deoxygenation reactions of nitrous oxide assisted by oriented external electric field	3
An experimental and DFT investigations of fused ring anthracenyl chalcones with effective modification in acceptor moiety: Nonlinear optical and optical limiting response	3
Theoretically exploring the bonding properties of trivalent transuranic elements with 2‐(2‐amino‐2‐oxyethoxy) acetic acid	3
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Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory	3
A quantum chemical and kinetics study on the unimolecular reactions of fuel radicals formed during the oxidation of n‐propylamine	3
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A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs+ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties	3
Degree‐Based Hybrid Topological Indices and Entropies of Wavy Zigzag Nanoribbons	3
Kirchhoff index and complexity of linear Möbius and cylinder octagonal‐quadrilateral networks with respect to Laplacians	3
From the single‐structure to the multipath approaches: The reactions of the 2‐pentanone with H radical	3
A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer	3
Study on the sensing characteristics of two‐dimensional material WTe2 to toxic gases HF and Cl2	3
Young‐type interference in soft lepton scattering of diatomic homonuclear molecules	3
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Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In2TiX6 (X = Br, I) via first principles analys	3
Cellmetry: A first‐principle pKa determination by plane‐wave functions	3
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Bond dissociation energies of the fifth‐row elements (InI): A quantum theoretical benchmark study	3
P3CPenT as an organic hole transport layer for perovskite solar cells	3
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New implementation of spin‐orbit coupling calculation on multi‐configuration electron correlation theory	3
General expressions of molecular multicenter integrals for Slater‐type orbitals	3
Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods”	3
Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross‐Linked Polyethylene and the Antioxidation Mechanism	3
Enhancement of nonlinear optical properties of nanocarbon cluster C60 by aluminum doping	3
Slow light effect in hybrid optomechanical system	3
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Iterative quantum phase estimation with variationally prepared reference state	3
A density functional theory study of hydrogen storage on Ni and Pd doped hetero GeC nanotubes	3
Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration	3
BF2 complexes of pyridyl‐isoindoline‐1‐ones as an efficient corrosion inhibitor for mild steel in 1 M HCl and the application for surgical instruments anticorrosion	3
Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine	3
Issue Information	3