International Journal of Quantum Chemistry

Article	Citations
Cover Image, Volume 121, Issue 18	71
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Cover Image, Volume 121, Issue 24	59
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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	47
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DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Sui	41
Exponentially correlated Hylleraas‐configuration interaction studies of atomic systems. II. Non‐relativistic energies of the 1 through 6 states of the Li+ ion	37
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study	30
Control of chirality, bond flexing and anharmonicity in an electric field	30
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	29
Investigation of parameters affecting the high harmonic generation from monolayer WS2	29
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question	28
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity	27
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms	26
Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions	25
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study	25
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians	25
Potential energy surface and band gap landscape of molybdenum and titanium disulfides	24
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s)	23
Computation of entropy measures for phthalocyanines and porphyrins dendrimers	23
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight	23
Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems	22

Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods	22
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	22
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity	21
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots	20
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster	20
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups	20
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption	19
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Cover Image, Volume 121, Issue 23	17
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Cover Image, Volume 121, Issue 20	16
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ISI Energy Change Due to an Edge Deletion	15
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Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters	15
Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures	14
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy	14
Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study	14
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties	14
A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions	14
First principle investigations of long‐range magnetic exchange interactions via polyacene couplers	14
Solution of Schrödinger Equation for Simple Diatomic Molecules Using One‐Parameter 1s Slater‐Type Orbitals Wave Function	14
The influence of cations on the dipole moments of neighboring polar molecules	14
Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?	13
The nature of the NO bond in amine oxides	13
Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field	13
A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I	13
Quantum computational quantification of protein–ligand interactions	12
Limonene: A scented and versatile tropospheric free radical deactivator	12
Is there a better way of representing stationary wave functions than basis expansion?	12
Investigating the Optoelectronic Properties of 2‐D and 3‐D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach	12
Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster th	12
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms	12
Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron‐induced intramolecular proton transfer reactions in 8‐hydroxyquinoline	12
Parameter andqasymptotics of Lq‐norms of hypergeometric orthogonal polynomials	12
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces	12
Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes	12
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Computational study of van der Waals interaction at the sub‐nanometer scale and its influence on the molecular behavior under confinement conditions in graphene‐2D h‐BN heterostructure	11
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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Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells	11
QSPR analysis for certain bio‐molecular architectures	11
Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel, Density Functional Theory—Study	11
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	11
Two three‐electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states	11
DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes	10

On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations	10
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	10
Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi	10
DFT‐based systematic study on the structural, optoelectronic, thermodynamic, vibrational, and mechanical behavior of Ruddlesden Popper perovskites Sr2XO4 (X	9
Accelerating the theoretical study of Li‐polysulfide adsorption on single‐atom catalysts via machine learning approaches	9
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Dipole transition‐matrix elements and oscillator strengths for the C4+doubly excited states with Coulomb and screened Coulomb (Debye–Hückel) potentials	9
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Comment on: Uncommonly accurate energies for the general quartic oscillator	9
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Structural stability and thermodynamic properties of (Y2O3)n (n = 1–15) clusters based on density functional theory	9
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Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study	9
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Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study	8
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Ultralarge Hyperpolarizability, Novel Ladder‐Type Heteroarenes Electro‐Optic Chromophores: Influence of Fused Heterocyclic π‐System and Push–Pull Effect on Nonlinear Optical Properties	8
A viewpoint on population analyses	8
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Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene	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
A computational study of MgmHn nanoclusters with n:m ≥ 2:1 for efficient hydrogen storage	7
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	7
Unveiling the zwitterionic and stepwise mechanism for the domino reactions of amidine with 1,2,4,5‐ and 1,2,3,5‐tetrazines	7
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Modeling interactions between trypanothione and antimony‐oxide clusters	7
Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study	7
The role of quantum chemistry in covalent inhibitor design	7
Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance	7
Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model	7
Molecular frame dipole moment of diatomic molecules within relativistic coupled‐cluster framework: A comparative study of expectation value versus energy derivative approach	7
Dihydro‐1H‐Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro‐Optics: A DFT Study of Hyperpolaizability and Electronic Excitations	7
A first principles study of nonlinear optical properties of a quinoline derivative	7
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Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene	7
Proton absorption and penetration behaviors in Pt‐supported graphene	7
Solvent‐dependent mechanistic aspects for the redox reaction of paraquat in basic solution	7
Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures	7
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies	7
Generation of Database of Polymer Acceptors and Machine Learning‐Assisted Screening of Efficient Candidates	7
Cover Image, Volume 121, Issue 19	7
Intrinsic magnetism with high critical temperatures and piezoelectricity in 2D transition metal tetraborides	7
Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory	7
QuantumMonte Carlo: Reduction of time‐step error with the wave function correction method	7
Density functional theory study of graphene adhesion on WX2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects	7
Theoretical Study of Halogen Anion Batteries With Ultra‐Thin InSe	7
DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane	6
First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds	6
First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study	6
Prediction the structure, mechanical properties and melting point ofD8m‐Mo5SiB2andCmcm‐Mo5SiB2	6
Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals	6
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Prediction on the high‐energy density covalent organic frameworks with diamond network	6
Optical Response of a Position‐Dependent Optomechanical System With N‐Type Four‐Level Atoms	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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New insights into phosphorus biphilicity: Stereochemistry of monocyclic aminophosphoranes formation	6
Quality testing analysis of Ve‐degree based entropies by using benzene derivatives	6
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Photothermally and optomechanically induced transparency in a hybrid optomechanical system	6
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature	6
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Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties	6
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	6
TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction	6
Theoretical designs of ORR/OER single‐atom catalysts TM@Ti2CT2 (T = O, S, Cl)	6
Cover Image, Volume 121, Issue 17	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
Oriented electric field stabilized beryllium dimer	6
Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study	5
Electronic and thermo‐physical properties of double antiperovskites X6SOA2 (X = Na, K and A = Cl, Br, I): A non‐toxic and efficient energy storage materials	5
Increasing the kinetic stability of a gas‐phase contact ion‐pair through enhancement of the carbocation stability	5
Comparative study of chitosan derivatives through CoM‐polynomial	5
The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package	5
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering	5
A quantum chemical prediction on arc interruption capability of dielectric gases	5
Structure, stability and reactivity of inverse sandwich complexes M‐Be3‐M and M‐Zn3‐M (M = Li, Na, K, Cu, Ag, Au)	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
Response to comment	5
Oxygen reduction activity of sulfur‐functionalized Ti3C2S2 supported single‐atom catalysts by first‐principles calculations	5
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters	5
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Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes	5
Does alkyl chain unsaturation affect tunability of the aryl alkyl imidazolium‐based ion pairs?	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
Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background	5
Adsorption and Gas Sensing Properties of h‐BN/WS2 Heterojunction for Toxic Gases: A DFT Study	5
Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions	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
Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices	5
Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction	5
Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes	5
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	5
Monomer morphology selection rules for an accurate design of bulk heterojunction: An updated theoretical account	5
A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives	5
On the line shape of the total rovibronic absorption in laser‐dressed diatomic molecules	5
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DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds	5
Exploring the enhanced performance of Sb2S3/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory appro	5
Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation	5
Enhancement of nonlinear optical properties of nanocarbon cluster C60 by aluminum doping	4
Δ‐SCF calculations of core electron binding energies in first‐row transition metal atoms	4
Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model	4
Bond dissociation energies of the fifth‐row elements (InI): A quantum theoretical benchmark study	4
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites	4
Theoretical Study of the Grafting Reaction of a New Antioxidant to Cross‐Linked Polyethylene and the Antioxidation Mechanism	4
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Modeling of the oxygen defect formation in YCrO3	4
Degree‐Based Hybrid Topological Indices and Entropies of Wavy Zigzag Nanoribbons	4
On degree based topological indices of self‐assembled tetraphenylethylene and terpyridine rosettes	4
Substantial second‐order nonlinear optical properties of novel hexamolybdate‐julolidine hybrids: A density functional theory (DFT) study	4
General expressions of molecular multicenter integrals for Slater‐type orbitals	4
Multilevel approach to the initial guess for self‐consistent field calculations	4
Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc2CO2 MXene under uniaxial strain	4
Experimental nibble for computational chemists: On the construction and CO2 capture by different zeolite imidazole ester framework‐8 and ionic	4
Deoxygenation reactions of nitrous oxide assisted by oriented external electric field	4
Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds	4
Computational study of the alcoholysis for organophosphorus pesticides: The reaction of phoxim with methanol	4
A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer	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
New implementation of spin‐orbit coupling calculation on multi‐configuration electron correlation theory	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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Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method	4
Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods”	4
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Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path	4
Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell	4
Thermomagnetic Models for the Improved Rosen–Morse Oscillator	4
The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain	4
A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes	4
Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn)	4
First‐principles study on the plutonium ions interaction with diamide molecules in acid solutions	4
Density functional theory study of the adsorption of NO on CunX (n = 2–8; X = Cu, K) clusters	4
A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐	4
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Topological index analysis of a class of networks analogous to alicyclic hydrocarbons and their derivatives	4
Complex conductivity dependent surface plasmon polaritons at the interface of metal and silver silica nanocomposites	4
State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range	4
Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine	4
First‐Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water‐Splitting Material: Blue‐P/Hf2CO2 vdW Heterostructure	4
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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	4
Probing Collins Conjecture with correlation energies and entanglement entropies for the ground and excited states in the helium iso‐electronic sequence	4
Effect of bridged spacers and auxiliary acceptors on Dye Sensitized Solar Cell sensitizers: A density functional theory‐based investigation	4
Kirchhoff index and complexity of linear Möbius and cylinder octagonal‐quadrilateral networks with respect to Laplacians	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
Capturing experimental properties in computationally efficient faceted titania nanoparticle models	4
Working equation of linear response time‐dependent density functional theory: First‐order polarization propagator approximation	4
Study on the sensing characteristics of two‐dimensional material WTe2 to toxic gases HF and Cl2	4
The strength of a chemical bond	4
A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods	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