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	53
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight	49
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity	39
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots	38
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study	37
Computation of entropy measures for phthalocyanines and porphyrins dendrimers	34
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms	31
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	30
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s)	29
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Investigation of parameters affecting the high harmonic generation from monolayer WS2	28
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question	28
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Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster	25
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods	25
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Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity	23
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups	23
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	22
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	22
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study	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

Li‐decorated black phosphorene: A promising platform for gas molecule adsorption	21
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Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes	18
Parameter andqasymptotics of Lq‐norms of hypergeometric orthogonal polynomials	17
Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters	16
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms	16
Solution of Schrödinger Equation for Simple Diatomic Molecules Using One‐Parameter 1s Slater‐Type Orbitals Wave Function	16
A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions	16
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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	15
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Refractory Metals Enhanced the Mechanical and Thermodynamic Properties of B‐Rich Region YB12 Borides	15
Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?	15
ISI Energy Change Due to an Edge Deletion	15
Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster th	15
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Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures	14
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces	14
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties	14
Is there a better way of representing stationary wave functions than basis expansion?	14
High Valent Mercury Hydrides	14
Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel, Density Functional Theory—Study	13
The nature of the NO bond in amine oxides	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
A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I	13
Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐Benzimidazole: A Potent Anti‐Breast C	13
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy	13
Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron‐induced intramolecular proton transfer reactions in 8‐hydroxyquinoline	13
Limonene: A scented and versatile tropospheric free radical deactivator	13
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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	12
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
Metastable aluminum boride: density functional theory study of prerequisites of formation	11
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On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations	11
QSPR analysis for certain bio‐molecular architectures	11
Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi	11
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Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells	11
Accelerating the theoretical study of Li‐polysulfide adsorption on single‐atom catalysts via machine learning approaches	11
Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries	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
DFT‐based systematic study on the structural, optoelectronic, thermodynamic, vibrational, and mechanical behavior of Ruddlesden Popper perovskites Sr2XO4 (X	11

Two three‐electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states	11
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On Some Exponential Structure Descriptors and Their Applications to Benzenoid Hydrocarbons	10
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DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes	10
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A failure of double hybrid density functional method: Out‐of‐plane bending vibrations for the carbon‐carbon double‐bonded molecules	10
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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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Intrinsic magnetism with high critical temperatures and piezoelectricity in 2D transition metal tetraborides	9
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies	9
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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Generation of Database of Polymer Acceptors and Machine Learning‐Assisted Screening of Efficient Candidates	9
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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	9
Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model	9
QuantumMonte Carlo: Reduction of time‐step error with the wave function correction method	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
Modeling interactions between trypanothione and antimony‐oxide clusters	8
Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study	8
A viewpoint on population analyses	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
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
Proton absorption and penetration behaviors in Pt‐supported graphene	8
New insights into phosphorus biphilicity: Stereochemistry of monocyclic aminophosphoranes formation	8
A computational study of MgmHn nanoclusters with n:m ≥ 2:1 for efficient hydrogen storage	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
Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene	8
Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory	8
Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals	7
TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction	7
Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures	7
Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions	7
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Quality testing analysis of Ve‐degree based entropies by using benzene derivatives	7
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Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties	7
Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene	7
Theoretical Study of Halogen Anion Batteries With Ultra‐Thin InSe	7
Theoretical designs of ORR/OER single‐atom catalysts TM@Ti2CT2 (T = O, S, Cl)	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
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First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study	7
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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The Effect of Conjugation Length and NN Location on the Nonlinear Optical Switching Properties of Azobenzene Derivatives	7
Optical Response of a Position‐Dependent Optomechanical System With N‐Type Four‐Level Atoms	7
Exploring Quantum Information Entropy in Double Hyperbolic Potentials Under the Fractional Schrödinger Framework	7
Density functional theory study of graphene adhesion on WX2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects	7
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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
Does alkyl chain unsaturation affect tunability of the aryl alkyl imidazolium‐based ion pairs?	6
Monomer morphology selection rules for an accurate design of bulk heterojunction: An updated theoretical account	6
DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds	6
Oxygen reduction activity of sulfur‐functionalized Ti3C2S2 supported single‐atom catalysts by first‐principles calculations	6
Quantitative structure‐property relationshiptechniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods	6
Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study	6
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature	6
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters	6
DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane	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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On the line shape of the total rovibronic absorption in laser‐dressed diatomic molecules	6
Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes	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
Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes	6
First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds	6
Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices	6
Comparative study of chitosan derivatives through CoM‐polynomial	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
Photothermally and optomechanically induced transparency in a hybrid optomechanical system	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
Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background	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
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering	6
A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes	5
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites	5
A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer	5
Working equation of linear response time‐dependent density functional theory: First‐order polarization propagator approximation	5
First‐Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water‐Splitting Material: Blue‐P/Hf2CO2 vdW Heterostructure	5
State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range	5
Comparative study of GQ and QG indices as potentially favorable molecular descriptors	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
Probing Collins Conjecture with correlation energies and entanglement entropies for the ground and excited states in the helium iso‐electronic sequence	5
Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation	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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Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model	5
Substantial second‐order nonlinear optical properties of novel hexamolybdate‐julolidine hybrids: A density functional theory (DFT) study	5
A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods	5
Study on the sensing characteristics of two‐dimensional material WTe2 to toxic gases HF and Cl2	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
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
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
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The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package	5
A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐	5
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Modeling of the oxygen defect formation in YCrO3	5
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	5
Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method	5
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The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain	5
Insights Into Solvent‐Polarity‐Related Photo‐Induced Excited State Behaviors for H2BP‐(OH)2DC Compound: A Theoretical Study	5
Computational study of the alcoholysis for organophosphorus pesticides: The reaction of phoxim with methanol	5
Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell	5
Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc2CO2 MXene under uniaxial strain	5
A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives	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
Experimental nibble for computational chemists: On the construction and CO2 capture by different zeolite imidazole ester framework‐8 and ionic	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
Determination of Molecular Symmetry Adapted Eigenroots in the Variational Quantum Eigensolver Framework	5
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QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network	4
Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path	4
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
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Influence of Iodine Substitutions on the Photophysical Properties of Rhenium(I) Tricarbonyl Complexes With Pyridine Schiff Base (PSB‐IHB)	4
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Bond dissociation energies of the fifth‐row elements (InI): A quantum theoretical benchmark study	4
P3CPenT as an organic hole transport layer for perovskite solar cells	4
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
Development of kinetic energy density functional using response function defined on the energy coordinate	4
Chirality–helicity of cumulenes: A non‐scalar charge density derived perspective	4
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Quantum information of the modified Mobius squared plus Eckart potential	4
Kirchhoff index and complexity of linear Möbius and cylinder octagonal‐quadrilateral networks with respect to Laplacians	4
Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine	4
On degree based topological indices of self‐assembled tetraphenylethylene and terpyridine rosettes	4
General expressions of molecular multicenter integrals for Slater‐type orbitals	4
Δ‐SCF calculations of core electron binding energies in first‐row transition metal atoms	4
Deoxygenation reactions of nitrous oxide assisted by oriented external electric field	4
Fractional Approach for Diffusion Equations Arising From Oil Pollution Using the Fractional Natural Decomposition Method	4
From the single‐structure to the multipath approaches: The reactions of the 2‐pentanone with H radical	4
SurfinPES: Performing automated analysis of activation strain, energy decomposition, and reaction force	4
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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
Not fully twisted, not fully planar, but intermediate torsions for ideal chromophore design: A computational study on p‐phenylene bridged pyridinium phenolate betaines	4
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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	4
Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration	4
Density functional theory study of the adsorption of NO on CunX (n = 2–8; X = Cu, K) clusters	4
Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory	4
Thermomagnetic Models for the Improved Rosen–Morse Oscillator	4
Capturing experimental properties in computationally efficient faceted titania nanoparticle models	4
Enhancement of nonlinear optical properties of nanocarbon cluster C60 by aluminum doping	4
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Iterative quantum phase estimation with variationally prepared reference state	4
Complex conductivity dependent surface plasmon polaritons at the interface of metal and silver silica nanocomposites	4
Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross‐Linked Polyethylene and the Antioxidation Mechanism	4
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Aufbau principle and singlet‐triplet gap in spherical Hooke atoms	4
Computational Study of Noncovalent Interactions on Addition of Small Molecule Units With Benzenoid Aromatic Rings	4
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Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn)	4