International Journal of Quantum Chemistry

Article	Citations
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Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems	50
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight	41
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots	40
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	40
Investigation of parameters affecting the high harmonic generation from monolayer WS2	36
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Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question	31
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Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster	30
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups	29
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity	28
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s)	26
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	26
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms	25
Evaluating Degree‐Based Topological Indices in QSPR Modeling of Anticancer Drugs Using Linear and Multilinear Regression	25
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	24
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption	23
Synthesis, Characterization, DFT Analysis, and Antimicrobial Evaluation of Thiazolo[4,5‐d]Pyrimidine and Thiazolo[4,5‐b]Pyridine Derivatives	23
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Sui	23
The Dynamical Studies for the S + + HD Reaction Us	21
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study	20
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods	19
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study	19

Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity	19
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Few electron systems confined in Gaussian potential wells and connection to Hooke atoms	16
Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes	16
Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?	16
Parameter andqasymptotics of Lq‐norms of hypergeometric orthogonal polynomials	16
A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions	16
Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel, Density Functional Theory—Study	15
ISI Energy Change Due to an Edge Deletion	15
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Refractory Metals Enhanced the Mechanical and Thermodynamic Properties of B‐Rich Region YB12 Borides	15
High Valent Mercury Hydrides	15
Is there a better way of representing stationary wave functions than basis expansion?	15
Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster th	15
Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron‐induced intramolecular proton transfer reactions in 8‐hydroxyquinoline	14
Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐Benzimidazole: A Potent Anti‐Breast C	14
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties	14
The nature of the NO bond in amine oxides	14
A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I	14
Theoretical Insights on Mandelic Acid and Its Fe(II) Co(II), Ni(II), and Cu(II) Mandelate Compounds	13
Quantum computational quantification of protein–ligand interactions	13
Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study	13
Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters	13
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Investigating the Optoelectronic Properties of 2‐D and 3‐D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach	13
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces	13
Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures	13
Limonene: A scented and versatile tropospheric free radical deactivator	13
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy	13
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	12
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Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi	12
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Solution of Schrödinger Equation for Simple Diatomic Molecules Using One‐Parameter 1s Slater‐Type Orbitals Wave Function	12
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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	12
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Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells	11
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Two three‐electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states	11
QSPR analysis for certain bio‐molecular architectures	11
Energy Insights on Dissociative Chemisorption of (H 2$$ {}_2 $$O) n=1,2,3$$ {}_{n=1,2,3} $$ on Rutile‐TiO 2$$ {}_2 $$(110)	11
A failure of double hybrid density functional method: Out‐of‐plane bending vibrations for the carbon‐carbon double‐bonded molecules	10
On the Search of a Modified STO‐3G Basis Set Optimized for Molecules	10
On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations	10

On Some Exponential Structure Descriptors and Their Applications to Benzenoid Hydrocarbons	10
Metastable aluminum boride: density functional theory study of prerequisites of formation	10
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DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes	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
Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries	10
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Dihydro‐1H‐Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro‐Optics: A DFT Study of Hyperpolaizability and Electronic Excitations	9
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Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study	9
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Generation of Database of Polymer Acceptors and Machine Learning‐Assisted Screening of Efficient Candidates	9
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Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model	8
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	8
A first principles study of nonlinear optical properties of a quinoline derivative	8
Atomic Level Tuning of Anionic [Au3]− Clusters With Pd Dopant for Catalytic Oxidation of NO Utilizing Molecular O2	8
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	8
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A computational study of MgmHn nanoclusters with n:m ≥ 2:1 for efficient hydrogen storage	8
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies	8
New insights into phosphorus biphilicity: Stereochemistry of monocyclic aminophosphoranes formation	8
Unveiling the zwitterionic and stepwise mechanism for the domino reactions of amidine with 1,2,4,5‐ and 1,2,3,5‐tetrazines	8
Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene	8
Ultralarge Hyperpolarizability, Novel Ladder‐Type Heteroarenes Electro‐Optic Chromophores: Influence of Fused Heterocyclic π‐System and Push–Pull Effect on Nonlinear Optical Properties	8
Structural, Elastic, and Thermodynamic Properties of MgSc 2 X 4	8
Modeling interactions between trypanothione and antimony‐oxide clusters	8
Intrinsic magnetism with high critical temperatures and piezoelectricity in 2D transition metal tetraborides	8
Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory	7
Theoretical Study of Halogen Anion Batteries With Ultra‐Thin InSe	7
Proton absorption and penetration behaviors in Pt‐supported graphene	7
Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene	7
First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study	7
The Effect of Conjugation Length and NN Location on the Nonlinear Optical Switching Properties of Azobenzene Derivatives	7
Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study	7
Theoretical designs of ORR/OER single‐atom catalysts TM@Ti2CT2 (T = O, S, Cl)	7
QuantumMonte Carlo: Reduction of time‐step error with the wave function correction method	7
TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction	7
Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties	7
Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures	7
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Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance	7
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Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals	7
Exploring Quantum Information Entropy in Double Hyperbolic Potentials Under the Fractional Schrödinger Framework	7
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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	7
Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions	6
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	6
First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds	6
Comparative study of chitosan derivatives through CoM‐polynomial	6
Monomer morphology selection rules for an accurate design of bulk heterojunction: An updated theoretical account	6
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Computational Study of Intra and Intermolecular Interactions in Hexamethylenetetramine Complexes With Halogens and Diatomic Interhalogens	6
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	6
Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction	6
A quantum chemical prediction on arc interruption capability of dielectric gases	6
Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study	6
Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background	6
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature	6
Does alkyl chain unsaturation affect tunability of the aryl alkyl imidazolium‐based ion pairs?	6
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Oxygen reduction activity of sulfur‐functionalized Ti3C2S2 supported single‐atom catalysts by first‐principles calculations	6
Quality testing analysis of Ve‐degree based entropies by using benzene derivatives	6
Optical Response of a Position‐Dependent Optomechanical System With N‐Type Four‐Level Atoms	6
DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds	6
Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes	6
Photothermally and optomechanically induced transparency in a hybrid optomechanical system	6
DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane	6
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering	6
Comparing Linear and Non‐Linear Optical Properties of Symmetrical and Unsymmetrical Xanthene Dyes: DFT and TD‐DFT Approach	6
Oriented electric field stabilized beryllium dimer	6
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Structure, stability and reactivity of inverse sandwich complexes M‐Be3‐M and M‐Zn3‐M (M = Li, Na, K, Cu, Ag, Au)	6
Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices	6
Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes	6
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters	6
A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives	5
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites	5
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	5
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SVECV‐f12: A composite scheme for accurate and cost‐effective evaluation of reaction barriers. II. Benchmarking using Karton's BH28 barrier heights database	5
A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes	5
Working equation of linear response time‐dependent density functional theory: First‐order polarization propagator approximation	5
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First‐Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water‐Splitting Material: Blue‐P/Hf2CO2 vdW Heterostructure	5
Study on the sensing characteristics of two‐dimensional material WTe2 to toxic gases HF and Cl2	5
Substantial second‐order nonlinear optical properties of novel hexamolybdate‐julolidine hybrids: A density functional theory (DFT) study	5
Effect of bridged spacers and auxiliary acceptors on Dye Sensitized Solar Cell sensitizers: A density functional theory‐based investigation	5
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The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package	5
A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer	5
Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process	5
Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model	5
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Modeling of the oxygen defect formation in YCrO3	5
Insights Into Solvent‐Polarity‐Related Photo‐Induced Excited State Behaviors for H2BP‐(OH)2DC Compound: A Theoretical Study	5
Selective separation of Am(III)/Eu(III) by effectively adjusting the aliphatic ring in bis‐1,2,4‐triazine ligands: A theoretical study	5
State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range	5
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Dynamically Tunable Terahertz Triple Plasmon‐Induced Transparency in a Patterned Graphene Metamaterial	5
Computational study of the alcoholysis for organophosphorus pesticides: The reaction of phoxim with methanol	5
Density Functional Theory Study on the Epoxidation of Propylene on Ag(100) Surface With Oxygen Coverage	5
Multiferroic Van der Waals Heterostructure CuInP2S6/CuCrP2S6: Electrically Switchable Electronic Properties and Band Alignment	5
Experimental nibble for computational chemists: On the construction and CO2 capture by different zeolite imidazole ester framework‐8 and ionic	5
Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation	5
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	5
Increasing the kinetic stability of a gas‐phase contact ion‐pair through enhancement of the carbocation stability	5
Determination of Molecular Symmetry Adapted Eigenroots in the Variational Quantum Eigensolver Framework	5
Comparative study of GQ and QG indices as potentially favorable molecular descriptors	5
Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method	5
Quantitative structure‐property relationshiptechniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods	5
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Density functional theory study of the adsorption of NO on CunX (n = 2–8; X = Cu, K) clusters	5
Probing Collins Conjecture with correlation energies and entanglement entropies for the ground and excited states in the helium iso‐electronic sequence	5
Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds	5
Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations	5
A Practical Guide to Predict Resonance Raman Spectra Using DFT Across Various Software Platforms	5
Adsorption and Gas Sensing Properties of h‐BN/WS2 Heterojunction for Toxic Gases: A DFT Study	5
Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell	5
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A quantum chemical and kinetics study on the unimolecular reactions of fuel radicals formed during the oxidation of n‐propylamine	4
First‐Principles Study of the Electronic Properties of Hachimoji‐DNA Bases	4
Exploring Particular Electronic and Optical Properties of CsLnZnTe3 Compounds (Ln = Dy, Er, ho, and tb), Promising Phosphors for Solar Photovoltaics and Optoelectronics: A Theore	4
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Influence of Iodine Substitutions on the Photophysical Properties of Rhenium(I) Tricarbonyl Complexes With Pyridine Schiff Base (PSB‐IHB)	4
Iterative quantum phase estimation with variationally prepared reference state	4
On degree based topological indices of self‐assembled tetraphenylethylene and terpyridine rosettes	4
The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain	4
Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine	4
Capturing experimental properties in computationally efficient faceted titania nanoparticle models	4
Fractional Approach for Diffusion Equations Arising From Oil Pollution Using the Fractional Natural Decomposition Method	4
Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc2CO2 MXene under uniaxial strain	4
P3CPenT as an organic hole transport layer for perovskite solar cells	4
Development of kinetic energy density functional using response function defined on the energy coordinate	4
An experimental and DFT investigations of fused ring anthracenyl chalcones with effective modification in acceptor moiety: Nonlinear optical and optical limiting response	4
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Aufbau principle and singlet‐triplet gap in spherical Hooke atoms	4
Chirality–helicity of cumulenes: A non‐scalar charge density derived perspective	4
Kirchhoff index and complexity of linear Möbius and cylinder octagonal‐quadrilateral networks with respect to Laplacians	4
Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross‐Linked Polyethylene and the Antioxidation Mechanism	4
Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path	4
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From the single‐structure to the multipath approaches: The reactions of the 2‐pentanone with H radical	4
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A density functional theory study of hydrogen storage on Ni and Pd doped hetero GeC nanotubes	4
Deoxygenation reactions of nitrous oxide assisted by oriented external electric field	4
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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	4
QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network	4
Computational Study of Noncovalent Interactions on Addition of Small Molecule Units With Benzenoid Aromatic Rings	4
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Comment on Mostar indices of SiO2 nanostructures and melem chain nanostructures	4
Aucubin as a Natural Therapeutic and Optical Material: A Computational Study on Its Structural, Spectroscopic, and Photonic Properties	4
Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods”	4
SurfinPES: Performing automated analysis of activation strain, energy decomposition, and reaction force	4
A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods	4
Enhancement of nonlinear optical properties of nanocarbon cluster C60 by aluminum doping	4
Thermomagnetic Models for the Improved Rosen–Morse Oscillator	4
Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn)	4
Δ‐SCF calculations of core electron binding energies in first‐row transition metal atoms	4
General expressions of molecular multicenter integrals for Slater‐type orbitals	4
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Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration	4
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Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory	4
Two‐dimensional ammonia‐linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study	4
Theoretically exploring the bonding properties of trivalent transuranic elements with 2‐(2‐amino‐2‐oxyethoxy) acetic acid	4