International Journal of Quantum Chemistry

Article	Citations
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Gaussian basis functions for an orbital‐free‐related density functional theory of atoms	53
Investigation of parameters affecting the high harmonic generation from monolayer WS2	53
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	48
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity	39
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question	38
Cover Image, Volume 121, Issue 24	35
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods	32
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster	31
Issue Information	30
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption	28
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots	28
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups	26
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	25
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity	25
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Sui	25
Control of chirality, bond flexing and anharmonicity in an electric field	24
Potential energy surface and band gap landscape of molybdenum and titanium disulfides	23
Exponentially correlated Hylleraas‐configuration interaction studies of atomic systems. II. Non‐relativistic energies of the 1 through 6 states of the Li+ ion	23
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians	22
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study	21
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study	21
Computation of entropy measures for phthalocyanines and porphyrins dendrimers	21

Issue Information	20
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s)	20
Cover Image, Volume 121, Issue 18	18
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight	18
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	18
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Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems	17
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Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field	16
High Valent Mercury Hydrides	16
Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster th	15
Issue Information	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	15
Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?	15
Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel, Density Functional Theory—Study	14
Is there a better way of representing stationary wave functions than basis expansion?	14
Parameter andqasymptotics of Lq‐norms of hypergeometric orthogonal polynomials	14
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms	14
Quantum computational quantification of protein–ligand interactions	14
Limonene: A scented and versatile tropospheric free radical deactivator	14
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces	14
Cover Image, Volume 121, Issue 23	13
Cover Image, Volume 121, Issue 20	13
A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I	13
Issue Information	13
Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes	13
Investigating the Optoelectronic Properties of 2‐D and 3‐D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach	12
A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions	12
Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters	12
ISI Energy Change Due to an Edge Deletion	12
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy	12
Solution of Schrödinger Equation for Simple Diatomic Molecules Using One‐Parameter 1s Slater‐Type Orbitals Wave Function	12
Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures	11
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Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study	11
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The nature of the NO bond in amine oxides	11
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties	11
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On Some Exponential Structure Descriptors and Their Applications to Benzenoid Hydrocarbons	10
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Accelerating the theoretical study of Li‐polysulfide adsorption on single‐atom catalysts via machine learning approaches	10
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Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries	10
Structural stability and thermodynamic properties of (Y2O3)n (n = 1–15) clusters based on density functional theory	10

Dipole transition‐matrix elements and oscillator strengths for the C4+doubly excited states with Coulomb and screened Coulomb (Debye–Hückel) potentials	9
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	9
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Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells	9
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DFT‐based systematic study on the structural, optoelectronic, thermodynamic, vibrational, and mechanical behavior of Ruddlesden Popper perovskites Sr2XO4 (X	9
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	9
Issue Information	9
Metastable aluminum boride: density functional theory study of prerequisites of formation	9
QSPR analysis for certain bio‐molecular architectures	9
Two three‐electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states	9
Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi	9
Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study	9
On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations	9
DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes	9
A failure of double hybrid density functional method: Out‐of‐plane bending vibrations for the carbon‐carbon double‐bonded molecules	9
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Dihydro‐1H‐Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro‐Optics: A DFT Study of Hyperpolaizability and Electronic Excitations	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
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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	8
Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model	8
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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
Issue Information	8
Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study	8
Intrinsic magnetism with high critical temperatures and piezoelectricity in 2D transition metal tetraborides	8
A viewpoint on population analyses	8
A first principles study of nonlinear optical properties of a quinoline derivative	8
Modeling interactions between trypanothione and antimony‐oxide clusters	7
Exploring Quantum Information Entropy in Double Hyperbolic Potentials Under the Fractional Schrödinger Framework	7
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Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene	7
Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory	7
Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures	7
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Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties	7
QuantumMonte Carlo: Reduction of time‐step error with the wave function correction method	7
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Proton absorption and penetration behaviors in Pt‐supported graphene	7
Quality testing analysis of Ve‐degree based entropies by using benzene derivatives	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
Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance	7
First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study	7
New insights into phosphorus biphilicity: Stereochemistry of monocyclic aminophosphoranes formation	7
Generation of Database of Polymer Acceptors and Machine Learning‐Assisted Screening of Efficient Candidates	7
Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene	7
Ultralarge Hyperpolarizability, Novel Ladder‐Type Heteroarenes Electro‐Optic Chromophores: Influence of Fused Heterocyclic π‐System and Push–Pull Effect on Nonlinear Optical Properties	7
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Theoretical Study of Halogen Anion Batteries With Ultra‐Thin InSe	7
Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study	7
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Density functional theory study of graphene adhesion on WX2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects	6
TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction	6
Comparing Linear and Non‐Linear Optical Properties of Symmetrical and Unsymmetrical Xanthene Dyes: DFT and TD‐DFT Approach	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
Oxygen reduction activity of sulfur‐functionalized Ti3C2S2 supported single‐atom catalysts by first‐principles calculations	6
Cover Image, Volume 121, Issue 19	6
Theoretical designs of ORR/OER single‐atom catalysts TM@Ti2CT2 (T = O, S, Cl)	6
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Optical Response of a Position‐Dependent Optomechanical System With N‐Type Four‐Level Atoms	6
DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane	6
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature	6
On the line shape of the total rovibronic absorption in laser‐dressed diatomic molecules	6
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Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals	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
First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds	6
Oriented electric field stabilized beryllium dimer	6
Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions	5
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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Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study	5
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering	5
Multiferroic Van der Waals Heterostructure CuInP2S6/CuCrP2S6: Electrically Switchable Electronic Properties and Band Alignment	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
Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes	5
A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives	5
Quantitative structure‐property relationshiptechniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods	5
Comparative study of GQ and QG indices as potentially favorable molecular descriptors	5
A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes	5
Structure, stability and reactivity of inverse sandwich complexes M‐Be3‐M and M‐Zn3‐M (M = Li, Na, K, Cu, Ag, Au)	5
Insights Into Solvent‐Polarity‐Related Photo‐Induced Excited State Behaviors for H2BP‐(OH)2DC Compound: A Theoretical Study	5
Prediction on the high‐energy density covalent organic frameworks with diamond network	5
Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method	5
DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds	5
Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes	5
Increasing the kinetic stability of a gas‐phase contact ion‐pair through enhancement of the carbocation stability	5
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters	5
Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background	5
SVECV‐f12: A composite scheme for accurate and cost‐effective evaluation of reaction barriers. II. Benchmarking using Karton's BH28 barrier heights database	5
The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package	5
Photothermally and optomechanically induced transparency in a hybrid optomechanical system	5
A quantum chemical prediction on arc interruption capability of dielectric gases	5
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Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model	5
Does alkyl chain unsaturation affect tunability of the aryl alkyl imidazolium‐based ion pairs?	5
Working equation of linear response time‐dependent density functional theory: First‐order polarization propagator approximation	5
Study of the Torquoselectivity of a Set of Unusual Ring‐Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the Methodologies of Natural Bond Orbital Analysis an	5
Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction	5
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Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	5
Adsorption and Gas Sensing Properties of h‐BN/WS2 Heterojunction for Toxic Gases: A DFT Study	5
Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation	5
Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell	5
Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices	5
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P3CPenT as an organic hole transport layer for perovskite solar cells	4
Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn)	4
Kirchhoff index and complexity of linear Möbius and cylinder octagonal‐quadrilateral networks with respect to Laplacians	4
QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network	4
Probing Collins Conjecture with correlation energies and entanglement entropies for the ground and excited states in the helium iso‐electronic sequence	4
Degree‐Based Hybrid Topological Indices and Entropies of Wavy Zigzag Nanoribbons	4
Topological index analysis of a class of networks analogous to alicyclic hydrocarbons and their derivatives	4
Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods”	4
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Experimental nibble for computational chemists: On the construction and CO2 capture by different zeolite imidazole ester framework‐8 and ionic	4
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A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐	4
A Practical Guide to Predict Resonance Raman Spectra Using DFT Across Various Software Platforms	4
DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5‐Trimethyl‐1,3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer Agent	4
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Computational study of the alcoholysis for organophosphorus pesticides: The reaction of phoxim with methanol	4
On degree based topological indices of self‐assembled tetraphenylethylene and terpyridine rosettes	4
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Bond dissociation energies of the fifth‐row elements (InI): A quantum theoretical benchmark study	4
The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain	4
General expressions of molecular multicenter integrals for Slater‐type orbitals	4
Young‐type interference in soft lepton scattering of diatomic homonuclear molecules	4
Influence of Iodine Substitutions on the Photophysical Properties of Rhenium(I) Tricarbonyl Complexes With Pyridine Schiff Base (PSB‐IHB)	4
Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross‐Linked Polyethylene and the Antioxidation Mechanism	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
Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds	4
A density functional theory study of hydrogen storage on Ni and Pd doped hetero GeC nanotubes	4
Modeling of the oxygen defect formation in YCrO3	4
Study on the sensing characteristics of two‐dimensional material WTe2 to toxic gases HF and Cl2	4
First‐Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water‐Splitting Material: Blue‐P/Hf2CO2 vdW Heterostructure	4
A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods	4
Selective separation of Am(III)/Eu(III) by effectively adjusting the aliphatic ring in bis‐1,2,4‐triazine ligands: A theoretical study	4
Adsorption Characteristics of Various Gases on Li‐ and Na‐Decorated C24N24 Nanocages: A Computational Study	4
A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer	4
Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory	4
From the single‐structure to the multipath approaches: The reactions of the 2‐pentanone with H radical	4
Capturing experimental properties in computationally efficient faceted titania nanoparticle models	4
Iterative quantum phase estimation with variationally prepared reference state	4
Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path	4
Δ‐SCF calculations of core electron binding energies in first‐row transition metal atoms	4
Complex conductivity dependent surface plasmon polaritons at the interface of metal and silver silica nanocomposites	4
Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La3+ Hydration	4
Deoxygenation reactions of nitrous oxide assisted by oriented external electric field	4
Cellmetry: A first‐principle pKa determination by plane‐wave functions	4
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites	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
Determination of Molecular Symmetry Adapted Eigenroots in the Variational Quantum Eigensolver Framework	4
Density functional theory study of the adsorption of NO on CunX (n = 2–8; X = Cu, K) clusters	4
Effect of bridged spacers and auxiliary acceptors on Dye Sensitized Solar Cell sensitizers: A density functional theory‐based investigation	4
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Substantial second‐order nonlinear optical properties of novel hexamolybdate‐julolidine hybrids: A density functional theory (DFT) study	4
Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc2CO2 MXene under uniaxial strain	4
State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range	4
Thermomagnetic Models for the Improved Rosen–Morse Oscillator	4