International Journal of Quantum Chemistry

Article	Citations
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Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question	55
Cover Image, Volume 121, Issue 24	49
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods	42
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster	38
Issue Information	36
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption	33
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups	31
Investigation of parameters affecting the high harmonic generation from monolayer WS2	30
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity	30
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	28
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms	28
Exponentially correlated Hylleraas‐configuration interaction studies of atomic systems. II. Non‐relativistic energies of the 1 through 6 states of the Li+ ion	26
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians	26
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study	25
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study	25
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s)	25
Computation of entropy measures for phthalocyanines and porphyrins dendrimers	23
Issue Information	23
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	22
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight	22
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity	22
Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems	21

DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Sui	20
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots	20
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	19
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ISI Energy Change Due to an Edge Deletion	17
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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	16
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy	15
The nature of the NO bond in amine oxides	15
A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I	15
Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study	15
Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures	15
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties	15
High Valent Mercury Hydrides	15
Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?	14
Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron‐induced intramolecular proton transfer reactions in 8‐hydroxyquinoline	14
Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster th	14
Issue Information	14
Cover Image, Volume 121, Issue 23	13
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms	13
Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters	13
Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes	13
Parameter andqasymptotics of Lq‐norms of hypergeometric orthogonal polynomials	13
Solution of Schrödinger Equation for Simple Diatomic Molecules Using One‐Parameter 1s Slater‐Type Orbitals Wave Function	13
Issue Information	13
Limonene: A scented and versatile tropospheric free radical deactivator	13
A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions	13
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces	12
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Cover Image, Volume 121, Issue 20	12
Refractory Metals Enhanced the Mechanical and Thermodynamic Properties of B‐Rich Region YB12 Borides	12
Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel, Density Functional Theory—Study	12
Quantum computational quantification of protein–ligand interactions	12
Is there a better way of representing stationary wave functions than basis expansion?	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	11
Dipole transition‐matrix elements and oscillator strengths for the C4+doubly excited states with Coulomb and screened Coulomb (Debye–Hückel) potentials	11
On Some Exponential Structure Descriptors and Their Applications to Benzenoid Hydrocarbons	11
On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations	11
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Accelerating the theoretical study of Li‐polysulfide adsorption on single‐atom catalysts via machine learning approaches	11
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Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi	10
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QSPR analysis for certain bio‐molecular architectures	10
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DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes	10

Metastable aluminum boride: density functional theory study of prerequisites of formation	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
A failure of double hybrid density functional method: Out‐of‐plane bending vibrations for the carbon‐carbon double‐bonded molecules	9
Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells	9
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Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies	9
Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene	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
Energy Insights on Dissociative Chemisorption of (H 2$$ {}_2 $$O) n=1,2,3$$ {}_{n=1,2,3} $$ on Rutile‐TiO 2$$ {}_2 $$(110)	9
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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	9
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Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries	9
Two three‐electron bonds in two triatomic molecules? The cases of C2O and N2C in their ground states	9
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A computational study of MgmHn nanoclusters with n:m ≥ 2:1 for efficient hydrogen storage	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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A viewpoint on population analyses	8
A first principles study of nonlinear optical properties of a quinoline derivative	8
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Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model	8
Unveiling the zwitterionic and stepwise mechanism for the domino reactions of amidine with 1,2,4,5‐ and 1,2,3,5‐tetrazines	8
Intrinsic magnetism with high critical temperatures and piezoelectricity in 2D transition metal tetraborides	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	7
Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study	7
Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study	7
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Theoretical designs of ORR/OER single‐atom catalysts TM@Ti2CT2 (T = O, S, Cl)	7
Density functional theory study of graphene adhesion on WX2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects	7
Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance	7
Proton absorption and penetration behaviors in Pt‐supported graphene	7
QuantumMonte Carlo: Reduction of time‐step error with the wave function correction method	7
Dihydro‐1H‐Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro‐Optics: A DFT Study of Hyperpolaizability and Electronic Excitations	7
Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory	7
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Theoretical Study of Halogen Anion Batteries With Ultra‐Thin InSe	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
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
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TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction	7
Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals	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
Modeling interactions between trypanothione and antimony‐oxide clusters	7
Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background	6
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Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices	6
Optical Response of a Position‐Dependent Optomechanical System With N‐Type Four‐Level Atoms	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
DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds	6
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First Principle Investigations of Cesium Based Cubic CsSiX3 (X = Cl and F) Perovskites for Solar Conversion Applications: A DFT Study	6
The Effect of Conjugation Length and NN Location on the Nonlinear Optical Switching Properties of Azobenzene Derivatives	6
Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures	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
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature	6
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering	6
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Quality testing analysis of Ve‐degree based entropies by using benzene derivatives	6
Exploring Quantum Information Entropy in Double Hyperbolic Potentials Under the Fractional Schrödinger Framework	6
Structure, stability and reactivity of inverse sandwich complexes M‐Be3‐M and M‐Zn3‐M (M = Li, Na, K, Cu, Ag, Au)	6
Comparative study of chitosan derivatives through CoM‐polynomial	6
Oriented electric field stabilized beryllium dimer	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
On the line shape of the total rovibronic absorption in laser‐dressed diatomic molecules	6
Comparative study of GQ and QG indices as potentially favorable molecular descriptors	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
SVECV‐f12: A composite scheme for accurate and cost‐effective evaluation of reaction barriers. II. Benchmarking using Karton's BH28 barrier heights database	5

Photothermally and optomechanically induced transparency in a hybrid optomechanical system	5
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Does alkyl chain unsaturation affect tunability of the aryl alkyl imidazolium‐based ion pairs?	5
A quantum chemical prediction on arc interruption capability of dielectric gases	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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A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐	5
Working equation of linear response time‐dependent density functional theory: First‐order polarization propagator approximation	5
Adsorption and Gas Sensing Properties of h‐BN/WS2 Heterojunction for Toxic Gases: A DFT Study	5
Determination of Molecular Symmetry Adapted Eigenroots in the Variational Quantum Eigensolver Framework	5
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Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study	5
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	5
Comparing Linear and Non‐Linear Optical Properties of Symmetrical and Unsymmetrical Xanthene Dyes: DFT and TD‐DFT Approach	5
Transition metal embedded in two‐dimensional bi‐BN as high activity single atom electrocatalyst for oxygen reduction reactions	5
Multiferroic Van der Waals Heterostructure CuInP2S6/CuCrP2S6: Electrically Switchable Electronic Properties and Band Alignment	5
A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives	5
A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes	5
Insights Into Solvent‐Polarity‐Related Photo‐Induced Excited State Behaviors for H2BP‐(OH)2DC Compound: A Theoretical Study	5
Modeling of the oxygen defect formation in YCrO3	5
State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range	5
Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation	5
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters	5
The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package	5
Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds	5
Quantitative structure‐property relationshiptechniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods	5
First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds	5
Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes	5
DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane	5
Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes	5
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Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method	5
First‐Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water‐Splitting Material: Blue‐P/Hf2CO2 vdW Heterostructure	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
Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell	4
The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain	4
Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine	4
QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network	4
Complex conductivity dependent surface plasmon polaritons at the interface of metal and silver silica nanocomposites	4
Cellmetry: A first‐principle pKa determination by plane‐wave functions	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
Degree‐Based Hybrid Topological Indices and Entropies of Wavy Zigzag Nanoribbons	4
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A density functional theory study of hydrogen storage on Ni and Pd doped hetero GeC nanotubes	4
Kirchhoff index and complexity of linear Möbius and cylinder octagonal‐quadrilateral networks with respect to Laplacians	4
Density functional theory study of the adsorption of NO on CunX (n = 2–8; X = Cu, K) clusters	4
Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations	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
Probing Collins Conjecture with correlation energies and entanglement entropies for the ground and excited states in the helium iso‐electronic sequence	4
Adsorption Characteristics of Various Gases on Li‐ and Na‐Decorated C24N24 Nanocages: A Computational Study	4
Enhancement of nonlinear optical properties of nanocarbon cluster C60 by aluminum doping	4
Deoxygenation reactions of nitrous oxide assisted by oriented external electric field	4
P3CPenT as an organic hole transport layer for perovskite solar cells	4
A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer	4
Young‐type interference in soft lepton scattering of diatomic homonuclear molecules	4
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Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods”	4
Study on the sensing characteristics of two‐dimensional material WTe2 to toxic gases HF and Cl2	4
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
Iterative quantum phase estimation with variationally prepared reference state	4
Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc2CO2 MXene under uniaxial strain	4
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites	4
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Selective separation of Am(III)/Eu(III) by effectively adjusting the aliphatic ring in bis‐1,2,4‐triazine ligands: A theoretical study	4
Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path	4
Effect of bridged spacers and auxiliary acceptors on Dye Sensitized Solar Cell sensitizers: A density functional theory‐based investigation	4
Capturing experimental properties in computationally efficient faceted titania nanoparticle models	4
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Topological index analysis of a class of networks analogous to alicyclic hydrocarbons and their derivatives	4
Influence of Iodine Substitutions on the Photophysical Properties of Rhenium(I) Tricarbonyl Complexes With Pyridine Schiff Base (PSB‐IHB)	4
Bond dissociation energies of the fifth‐row elements (InI): A quantum theoretical benchmark study	4
On degree based topological indices of self‐assembled tetraphenylethylene and terpyridine rosettes	4
Δ‐SCF calculations of core electron binding energies in first‐row transition metal atoms	4
Thermomagnetic Models for the Improved Rosen–Morse Oscillator	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
General expressions of molecular multicenter integrals for Slater‐type orbitals	4
Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn)	4
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A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods	4
Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model	4
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Substantial second‐order nonlinear optical properties of novel hexamolybdate‐julolidine hybrids: A density functional theory (DFT) study	4
DFT Analysis of Transition Metal (TM) Substitutions on Cu‐Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy	3
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A theoretical investigation ofZnZnandBeBeone electron bond	3
HfSe2 Monolayer as a Two‐Dimensional Anode Material for Magnesium‐Ion Batteries: First‐Principles Study	3
Single Water Molecules Release Hydrogen on the Surface of Ga5 and Ga4Be Clusters	3
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Phosphorus, cobalt‐phosphorus, and nickel‐phosphorus clusters: Growth behavior, electronic, and magnetic properties	3
Topological characterizations on hexagonal and rectangular tessellations of antikekulenes and its computed spectral, nuclear magnetic resonance and electron spin resonance characterizations	3
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