International Journal of Quantum Chemistry

Article	Citations
Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems	67
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight	66
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	61
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Investigation of parameters affecting the high harmonic generation from monolayer WS2	48
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster	47
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Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups	40
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity	39
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots	39
Diatomic Metal–Organic Framework Cathode Catalysts for Efficient Oxygen Electrocatalysis	33
Insight Into Selective Binding Mechanism of BRD4 to Inhibitors 21r, Lpd22, and XY221 Through Molec	33
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption	31
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question	30
The Dynamical Studies for the S + + HD Reaction Us	30
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity	28
Synthesis, Characterization, DFT Analysis, and Antimicrobial Evaluation of Thiazolo[4,5‐d]Pyrimidine and Thiazolo[4,5‐b]Pyridine Derivatives	27
Structural, Electronic and Magnetic Properties of Cr 2 Zn	27
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Evaluating Degree‐Based Topological Indices in QSPR Modeling of Anticancer Drugs Using Linear and Multilinear Regression	26
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms	23
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods	23
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	23
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The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	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
A 50‐Year Historical Perspective of the Extended Koopmans' Theorem, Its Exactness, and Future Prospects	21
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Parameter andqasymptotics of Lq‐norms of hypergeometric orthogonal polynomials	19
Limonene: A scented and versatile tropospheric free radical deactivator	19
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Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy	18
Refractory Metals Enhanced the Mechanical and Thermodynamic Properties of B‐Rich Region YB12 Borides	18
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces	18
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Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐Benzimidazole: A Potent Anti‐Breast C	18
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties	17
Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures	17
High Valent Mercury Hydrides	17
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A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I	16
Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes	16
Investigating the Optoelectronic Properties of 2‐D and 3‐D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach	16
A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions	16
Is there a better way of representing stationary wave functions than basis expansion?	16
The nature of the NO bond in amine oxides	16
Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study	16
Comment on “Role of Molecular Descriptors in Quantitative Structure‐Property Relationship Analysis of Kidney Cancer Therapeutics”	16
Theoretical Insights on Mandelic Acid and Its Fe(II) Co(II), Ni(II), and Cu(II) Mandelate Compounds	16
Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters	16
Solution of Schrödinger Equation for Simple Diatomic Molecules Using One‐Parameter 1s Slater‐Type Orbitals Wave Function	15
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Few electron systems confined in Gaussian potential wells and connection to Hooke atoms	15
Dehydrogenative Coupling of Hydrosilanes With Alcohols and Amines: A Concerted Asynchronous Mechanism With an Early Hidden Reaction Intermediate	15
ISI Energy Change Due to an Edge Deletion	15
Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel, Density Functional Theory—Study	14
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Fubini‐Study Metric Tensor Evolution and Reduced State Distinguishability in Geometry‐Aware Optimization for Reliable Near‐Term Variational Quantum Eigensolvers	14
Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi	14
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Quantum computational quantification of protein–ligand interactions	14
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	14
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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	13
Two three‐electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states	13
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On the Search of a Modified STO‐3G Basis Set Optimized for Molecules	12
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A failure of double hybrid density functional method: Out‐of‐plane bending vibrations for the carbon‐carbon double‐bonded molecules	11
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Metastable aluminum boride: density functional theory study of prerequisites of formation	11
Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries	10
QSPR analysis for certain bio‐molecular architectures	10

Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells	10
DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes	10
Energy Insights on Dissociative Chemisorption of (H 2O) n=1,2,3 on Rutile‐TiO 2(110)	10
On Some Exponential Structure Descriptors and Their Applications to Benzenoid Hydrocarbons	10
DFT‐based systematic study on the structural, optoelectronic, thermodynamic, vibrational, and mechanical behavior of Ruddlesden Popper perovskites Sr2XO4 (X	10
On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations	10
Study on Z‐Scheme GaN /Hf 2 CO 2	10
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Atomic Level Tuning of Anionic [Au3]− Clusters With Pd Dopant for Catalytic Oxidation of NO Utilizing Molecular O2	9
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Intrinsic magnetism with high critical temperatures and piezoelectricity in 2D transition metal tetraborides	9
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Structural, Elastic, and Thermodynamic Properties of MgSc 2 X 4	9
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A first principles study of nonlinear optical properties of a quinoline derivative	9
Generation of Database of Polymer Acceptors and Machine Learning‐Assisted Screening of Efficient Candidates	9
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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	9
Dihydro‐1H‐Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro‐Optics: A DFT Study of Hyperpolaizability and Electronic Excitations	9
Unveiling the zwitterionic and stepwise mechanism for the domino reactions of amidine with 1,2,4,5‐ and 1,2,3,5‐tetrazines	9
Ultralarge Hyperpolarizability, Novel Ladder‐Type Heteroarenes Electro‐Optic Chromophores: Influence of Fused Heterocyclic π‐System and Push–Pull Effect on Nonlinear Optical Properties	9
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies	8
Guidelines for Calculating the Enthalpies of Formation of Diazonium Salts	8
Fundamental Theoretical Difference in Ground‐State Spectra of 2‐Electron Systems Bound by Coulomb and Harmonic Potentials	8
Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory	8
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Modeling interactions between trypanothione and antimony‐oxide clusters	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
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
Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study	8
Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study	8
Theoretical Study of Halogen Anion Batteries With Ultra‐Thin InSe	8
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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
Compounds With Allene Moiety as a Component in the [3+2] Cycloaddition Reactions: A Molecular Electron Density Theory Study	8
Proton absorption and penetration behaviors in Pt‐supported graphene	8
Theoretical designs of ORR/OER single‐atom catalysts TM@Ti2CT2 (T = O, S, Cl)	8
QuantumMonte Carlo: Reduction of time‐step error with the wave function correction method	8
Structure, stability and reactivity of inverse sandwich complexes M‐Be3‐M and M‐Zn3‐M (M = Li, Na, K, Cu, Ag, Au)	7
Oxygen reduction activity of sulfur‐functionalized Ti3C2S2 supported single‐atom catalysts by first‐principles calculations	7
Quantum Chemical Insights Into Noncovalent Interactions Between Aromatic Heterocycles and Formic Acid	7
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Oriented electric field stabilized beryllium dimer	7
Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals	7
New insights into phosphorus biphilicity: Stereochemistry of monocyclic aminophosphoranes formation	7
Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene	7
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Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures	7
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Does alkyl chain unsaturation affect tunability of the aryl alkyl imidazolium‐based ion pairs?	7
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature	7
Monomer morphology selection rules for an accurate design of bulk heterojunction: An updated theoretical account	7
Optical Response of a Position‐Dependent Optomechanical System With N‐Type Four‐Level Atoms	7
TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction	7
First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study	7
Exploring Quantum Information Entropy in Double Hyperbolic Potentials Under the Fractional Schrödinger Framework	7
Quality testing analysis of Ve‐degree based entropies by using benzene derivatives	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
A Hybrid Convolutional Neural Network and Grid Extrapolation Approach for Predicting Solutions of the Electronic Schrödinger Equation	7
Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background	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
The Effect of Conjugation Length and NN Location on the Nonlinear Optical Switching Properties of Azobenzene Derivatives	7
Computational Study of Intra and Intermolecular Interactions in Hexamethylenetetramine Complexes With Halogens and Diatomic Interhalogens	7
Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties	7
Measurement Reduction in Orbital‐Optimized Variational Quantum Eigensolver via Orbital Compression	7
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	6
Multiferroic Van der Waals Heterostructure CuInP2S6/CuCrP2S6: Electrically Switchable Electronic Properties and Band Alignment	6
Quantitative structure‐property relationshiptechniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods	6
Comparative study of GQ and QG indices as potentially favorable molecular descriptors	6
The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package	6
Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes	6

Comparing Linear and Non‐Linear Optical Properties of Symmetrical and Unsymmetrical Xanthene Dyes: DFT and TD‐DFT Approach	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
Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction	6
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters	6
H 2 Vibrations in a Spherical Potential Well	6
Adsorption and Gas Sensing Properties of h‐BN/WS2 Heterojunction for Toxic Gases: A DFT Study	6
Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process	6
SVECV‐f12: A composite scheme for accurate and cost‐effective evaluation of reaction barriers. II. Benchmarking using Karton's BH28 barrier heights database	6
Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation	6
Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes	6
First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds	6
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A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives	6
Dynamically Tunable Terahertz Triple Plasmon‐Induced Transparency in a Patterned Graphene Metamaterial	6
Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study	6
A Comparative Analysis of Molecular Interactions and Ion Transport Between Dextrose and L‐Tyrosine in Ethaline‐ DES for Li‐Ion Batteries	6
Novel Domination‐Based Distance Topological Indices for QSPR Modeling of DFT HOMO‐LUMO Gaps in Nonlinear Catacondensed Benzenoid Hydrocarbons	6
A quantum chemical prediction on arc interruption capability of dielectric gases	6
Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices	6
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
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Modeling of the oxygen defect formation in YCrO3	5
A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods	5
Theoretical Study on the Design of a New Byproduct Free XLPE ‐Based Insulation Functional Network Based on Click Chemistry: A Viable Alternative to P	5
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Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations	5
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Determination of Molecular Symmetry Adapted Eigenroots in the Variational Quantum Eigensolver Framework	5
Insights Into Solvent‐Polarity‐Related Photo‐Induced Excited State Behaviors for H2BP‐(OH)2DC Compound: 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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Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell	5
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The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain	5
Capturing experimental properties in computationally efficient faceted titania nanoparticle models	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
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Selective separation of Am(III)/Eu(III) by effectively adjusting the aliphatic ring in bis‐1,2,4‐triazine ligands: A theoretical study	5
Computational study of the alcoholysis for organophosphorus pesticides: The reaction of phoxim with methanol	5
Effect of bridged spacers and auxiliary acceptors on Dye Sensitized Solar Cell sensitizers: A density functional theory‐based investigation	5
A Renewed Vision for the International Journal of Quantum Chemistry	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
Modulating the Charge Transfer and Optoelectronic Properties of Quinacridone‐Based A–D–A Solar Cell Materials by Benzothiadiazole Derivative Group Acceptors: A DFT	5
Global Diabatic Potential Energy Surfaces for the BH 2 and Dynamics Stud	5
Electron Distributions of Molecular Domains: Canonical Ensemble and Charge Transfer Electronegativity Relationship	5
Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc2CO2 MXene under uniaxial strain	5
Probing Collins Conjecture with correlation energies and entanglement entropies for the ground and excited states in the helium iso‐electronic sequence	5
Interpretable Machine Learning for Benchmarking DFT Electron Affinity Predictions: A Generalized Additive Model Approach	5
Deoxygenation reactions of nitrous oxide assisted by oriented external electric field	5
Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method	5
Density Functional Theory Study on the Epoxidation of Propylene on Ag(100) Surface With Oxygen Coverage	5
Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model	5
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites	5
Substantial second‐order nonlinear optical properties of novel hexamolybdate‐julolidine hybrids: A density functional theory (DFT) study	5
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Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds	5
Advancement of High‐Efficiency n‐Type ZnAlGaO Materials for Aerospace Thermoelectric Energy Harvesting	5
Experimental nibble for computational chemists: On the construction and CO2 capture by different zeolite imidazole ester framework‐8 and ionic	5
Density functional theory study of the adsorption of NO on CunX (n = 2–8; X = Cu, K) clusters	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
A quantum chemical investigation of energetic, geometric, mechanistic, and kinetic aspects of multiple proton transfer in cyclic H2O, H2S, and H2<	4
Quantum information of the modified Mobius squared plus Eckart potential	4
Quantum chemical modeling of electron‐deficient hollow TlkPb12–k and TlkBi20–k shells and related endohedral complexes (k = 1; 2)	4
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Static field ionization of the spherically confined hydrogen atom	4
Bond dissociation energies of the fifth‐row elements (InI): A quantum theoretical benchmark study	4
Isotope Effects on H 2 O ,	4
Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory	4
Aucubin as a Natural Therapeutic and Optical Material: A Computational Study on Its Structural, Spectroscopic, and Photonic Properties	4
Fractional Approach for Diffusion Equations Arising From Oil Pollution Using the Fractional Natural Decomposition Method	4
Two‐dimensional ammonia‐linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study	4
SurfinPES: Performing automated analysis of activation strain, energy decomposition, and reaction force	4
Not fully twisted, not fully planar, but intermediate torsions for ideal chromophore design: A computational study on p‐phenylene bridged pyridinium phenolate betaines	4
Pressure prediction of phase stability, anisotropic elasticity, and thermodynamic properties of Ti2AC (A = Cd, In) ternary compound	4
Computational Study of Noncovalent Interactions on Addition of Small Molecule Units With Benzenoid Aromatic Rings	4
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Exponential Harmonic Index and Its Applications in Structure Property Modeling	4
P3CPenT as an organic hole transport layer for perovskite solar cells	4
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Aufbau principle and singlet‐triplet gap in spherical Hooke atoms	4
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Regioselectivity of CH activation in cytochrome P450‐catalyzed intramolecular cyclization of alkylamine compounds	4
On computation of degree based entropy measures for terpyridine complex nanosheet	4
Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds	4
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