International Journal of Quantum Chemistry

Article	Citations
	65
Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems	58
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight	53
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods	46
Insight Into Selective Binding Mechanism of BRD4 to Inhibitors 21r, Lpd22, and XY221 Through Molec	45
Diatomic Metal–Organic Framework Cathode Catalysts for Efficient Oxygen Electrocatalysis	43
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots	41
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	38
Issue Information	34
Investigation of parameters affecting the high harmonic generation from monolayer WS2	33
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster	31
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups	30
Issue Information	30
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question	27
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity	27
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s)	27
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	26
The Dynamical Studies for the S + + HD Reaction Us	26
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	22
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption	21
Synthesis, Characterization, DFT Analysis, and Antimicrobial Evaluation of Thiazolo[4,5‐d]Pyrimidine and Thiazolo[4,5‐b]Pyridine Derivatives	21
Structural, Electronic and Magnetic Properties of Cr 2 Zn	20
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	20
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity	20

	19
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Sui	19
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms	18
A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions	18
Parameter andqasymptotics of Lq‐norms of hypergeometric orthogonal polynomials	18
	18
Issue Information	18
ISI Energy Change Due to an Edge Deletion	17
Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study	17
Is there a better way of representing stationary wave functions than basis expansion?	17
Solution of Schrödinger Equation for Simple Diatomic Molecules Using One‐Parameter 1s Slater‐Type Orbitals Wave Function	16
A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I	16
Theoretical Insights on Mandelic Acid and Its Fe(II) Co(II), Ni(II), and Cu(II) Mandelate Compounds	16
High Valent Mercury Hydrides	16
Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures	16
The nature of the NO bond in amine oxides	16
	16
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties	16
Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron‐induced intramolecular proton transfer reactions in 8‐hydroxyquinoline	16
Refractory Metals Enhanced the Mechanical and Thermodynamic Properties of B‐Rich Region YB12 Borides	15
Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐Benzimidazole: A Potent Anti‐Breast C	15
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces	15
Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes	15
Limonene: A scented and versatile tropospheric free radical deactivator	15
Quantum computational quantification of protein–ligand interactions	15
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy	15
Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters	15
Investigating the Optoelectronic Properties of 2‐D and 3‐D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach	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
Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi	14
	14
Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel, Density Functional Theory—Study	14
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	14
	14
Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster th	14
	14
Issue Information	14
On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations	13
	13
Metastable aluminum boride: density functional theory study of prerequisites of formation	13
QSPR analysis for certain bio‐molecular architectures	13
Two three‐electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states	13
	12
Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells	12
Accelerating the theoretical study of Li‐polysulfide adsorption on single‐atom catalysts via machine learning approaches	12
	12
Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries	11
DFT‐based systematic study on the structural, optoelectronic, thermodynamic, vibrational, and mechanical behavior of Ruddlesden Popper perovskites Sr2XO4 (X	11
A failure of double hybrid density functional method: Out‐of‐plane bending vibrations for the carbon‐carbon double‐bonded molecules	11
Energy Insights on Dissociative Chemisorption of (H 2O) n=1,2,3 on Rutile‐TiO 2(110)	11

	10
On Some Exponential Structure Descriptors and Their Applications to Benzenoid Hydrocarbons	10
	10
	10
DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes	10
	10
On the Search of a Modified STO‐3G Basis Set Optimized for Molecules	10
Issue Information	10
Dihydro‐1H‐Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro‐Optics: A DFT Study of Hyperpolaizability and Electronic Excitations	9
Cover Image	9
Issue Information	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
Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene	9
Issue Information	9
Issue Information	9
Intrinsic magnetism with high critical temperatures and piezoelectricity in 2D transition metal tetraborides	9
Generation of Database of Polymer Acceptors and Machine Learning‐Assisted Screening of Efficient Candidates	9
	9
A computational study of MgmHn nanoclusters with n:m ≥ 2:1 for efficient hydrogen storage	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
Modeling interactions between trypanothione and antimony‐oxide clusters	8
Proton absorption and penetration behaviors in Pt‐supported graphene	8
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies	8
A first principles study of nonlinear optical properties of a quinoline derivative	8
Structural, Elastic, and Thermodynamic Properties of MgSc 2 X 4	8
Atomic Level Tuning of Anionic [Au3]− Clusters With Pd Dopant for Catalytic Oxidation of NO Utilizing Molecular O2	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
Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory	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
Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study	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
New insights into phosphorus biphilicity: Stereochemistry of monocyclic aminophosphoranes formation	8
Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study	8
Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties	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
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
	7
Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene	7
Computational Study of Intra and Intermolecular Interactions in Hexamethylenetetramine Complexes With Halogens and Diatomic Interhalogens	7
Issue Information	7
Theoretical Study of Halogen Anion Batteries With Ultra‐Thin InSe	7
Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance	7
The Effect of Conjugation Length and NN Location on the Nonlinear Optical Switching Properties of Azobenzene Derivatives	7
Issue Information	7
Oriented electric field stabilized beryllium dimer	7
First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study	7
	7
	7
Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals	7
Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures	7
TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction	7
Comparative study of chitosan derivatives through CoM‐polynomial	7
Issue Information	7
	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
QuantumMonte Carlo: Reduction of time‐step error with the wave function correction method	7
Theoretical designs of ORR/OER single‐atom catalysts TM@Ti2CT2 (T = O, S, Cl)	7
	7
A quantum chemical prediction on arc interruption capability of dielectric gases	6
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters	6
Dynamically Tunable Terahertz Triple Plasmon‐Induced Transparency in a Patterned Graphene Metamaterial	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
The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package	6
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	6
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature	6
Photothermally and optomechanically induced transparency in a hybrid optomechanical system	6
Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes	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
Comparing Linear and Non‐Linear Optical Properties of Symmetrical and Unsymmetrical Xanthene Dyes: DFT and TD‐DFT Approach	6
Does alkyl chain unsaturation affect tunability of the aryl alkyl imidazolium‐based ion pairs?	6
Modulating the Charge Transfer and Optoelectronic Properties of Quinacridone‐Based A–D–A Solar Cell Materials by Benzothiadiazole Derivative Group Acceptors: A DFT	6
Adsorption and Gas Sensing Properties of h‐BN/WS2 Heterojunction for Toxic Gases: A DFT Study	6
Issue Information	6
A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives	6
Quantum Chemical Insights Into Noncovalent Interactions Between Aromatic Heterocycles and Formic Acid	6
Comparative study of GQ and QG indices as potentially favorable molecular descriptors	6
Oxygen reduction activity of sulfur‐functionalized Ti3C2S2 supported single‐atom catalysts by first‐principles calculations	6
Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices	6

DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds	6
DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane	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
Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study	6
Multiferroic Van der Waals Heterostructure CuInP2S6/CuCrP2S6: Electrically Switchable Electronic Properties and Band Alignment	6
Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation	6
Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction	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
A Hybrid Convolutional Neural Network and Grid Extrapolation Approach for Predicting Solutions of the Electronic Schrödinger Equation	6
Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes	6
Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions	6
First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds	6
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering	6
Structure, stability and reactivity of inverse sandwich complexes M‐Be3‐M and M‐Zn3‐M (M = Li, Na, K, Cu, Ag, Au)	6
Global Diabatic Potential Energy Surfaces for the BH 2 and Dynamics Stud	5
Issue Information	5
Thermomagnetic Models for the Improved Rosen–Morse Oscillator	5
Issue Information	5
Deoxygenation reactions of nitrous oxide assisted by oriented external electric field	5
Capturing experimental properties in computationally efficient faceted titania nanoparticle models	5
Experimental nibble for computational chemists: On the construction and CO2 capture by different zeolite imidazole ester framework‐8 and ionic	5
A Practical Guide to Predict Resonance Raman Spectra Using DFT Across Various Software Platforms	5
Cover Image	5
Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model	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
Issue Information	5
Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds	5
Determination of Molecular Symmetry Adapted Eigenroots in the Variational Quantum Eigensolver Framework	5
Quantitative structure‐property relationshiptechniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods	5
Computational study of the alcoholysis for organophosphorus pesticides: The reaction of phoxim with methanol	5
Influence of Iodine Substitutions on the Photophysical Properties of Rhenium(I) Tricarbonyl Complexes With Pyridine Schiff Base (PSB‐IHB)	5
The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain	5
Issue Information	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
Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path	5
	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
	5
Effect of bridged spacers and auxiliary acceptors on Dye Sensitized Solar Cell sensitizers: A density functional theory‐based investigation	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
State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range	5
Insights Into Solvent‐Polarity‐Related Photo‐Induced Excited State Behaviors for H2BP‐(OH)2DC Compound: A Theoretical Study	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
General expressions of molecular multicenter integrals for Slater‐type orbitals	5
Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations	5
Density Functional Theory Study on the Epoxidation of Propylene on Ag(100) Surface With Oxygen Coverage	5
	5
Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell	5
Interpretable Machine Learning for Benchmarking DFT Electron Affinity Predictions: A Generalized Additive Model Approach	5
A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes	5
First‐Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water‐Splitting Material: Blue‐P/Hf2CO2 vdW Heterostructure	5
Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method	5
Modeling of the oxygen defect formation in YCrO3	5
Advancement of High‐Efficiency n‐Type ZnAlGaO Materials for Aerospace Thermoelectric Energy Harvesting	5
SurfinPES: Performing automated analysis of activation strain, energy decomposition, and reaction force	4
Kirchhoff index and complexity of linear Möbius and cylinder octagonal‐quadrilateral networks with respect to Laplacians	4
Aucubin as a Natural Therapeutic and Optical Material: A Computational Study on Its Structural, Spectroscopic, and Photonic Properties	4
On degree based topological indices of self‐assembled tetraphenylethylene and terpyridine rosettes	4
Issue Information	4
Bond dissociation energies of the fifth‐row elements (InI): A quantum theoretical benchmark study	4
First‐Principles Study of the Electronic Properties of Hachimoji‐DNA Bases	4
	4
On computation of degree based entropy measures for terpyridine complex nanosheet	4
First‐Principles Investigation of P‐Doped γ‐Graphyne as an Anode Material for Lithium‐Ion Batteries	4
Regioselectivity of CH activation in cytochrome P450‐catalyzed intramolecular cyclization of alkylamine compounds	4
Issue Information	4
	4
A quantum chemical investigation of energetic, geometric, mechanistic, and kinetic aspects of multiple proton transfer in cyclic H2O, H2S, and H2<	4
Density functional theory study of the adsorption of NO on CunX (n = 2–8; X = Cu, K) clusters	4
Aufbau principle and singlet‐triplet gap in spherical Hooke atoms	4
Iterative quantum phase estimation with variationally prepared reference state	4
Issue Information	4
Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration	4
Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In2TiX6 (X = Br, I) via first principles analys	4
Development of kinetic energy density functional using response function defined on the energy coordinate	4
Static field ionization of the spherically confined hydrogen atom	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
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
Fractional Approach for Diffusion Equations Arising From Oil Pollution Using the Fractional Natural Decomposition Method	4
Issue Information	4
A quantum chemical and kinetics study on the unimolecular reactions of fuel radicals formed during the oxidation of n‐propylamine	4
Quantum‐Mechanical Definition of the Classical Scalar Potential in Schrödinger‐Pauli and Schrödinger Theory	4
	4
P3CPenT as an organic hole transport layer for perovskite solar cells	4
Two‐dimensional ammonia‐linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study	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
Issue Information	4
Computing and analyzing the normalized Laplacian spectrum and spanning tree of the strong prism of the dicyclobutadieno derivative of linear phenylenes	4
Enhancement of nonlinear optical properties of nanocarbon cluster C60 by aluminum doping	4
	4