International Journal of Quantum Chemistry

Article	Citations
On reactivity of superatom Be8C with nucleophiles to produce hydrogen	68
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Algebraic and complexity‐like properties of Jacobi polynomials: Degree and parameter asymptotics	50
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Theoretical study on the reaction mechanism of a new XLPE insulation material without cross‐linking byproducts: An alternative to peroxide cross‐linking	36
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
Insights Into Guanine Radical Cation Deprotonation Using the Quantum Mechanics and Quantum Mechanics/Molecular Mechanics (ABEEM) Methods	29
Density Functional Study on the Structures and Adsorption Properties of PtAgn (n = 1–16) Clusters	28
A quantum chemical prediction on arc interruption capability of dielectric gases	28
Increasing the kinetic stability of a gas‐phase contact ion‐pair through enhancement of the carbocation stability	27
Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective	26
Temperature effects, energy shifts, and band entropies of Si semiconductors	24
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Long‐bonding and effects of carbon hybridization on the bonding of MNgC compounds (M = Cu, Ag, Au)	23
Linear and second‐order nonlinear optical properties of non‐fullerene acceptor derivatives with A–D–A structure	23
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Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications	21
Benchmarking time‐dependent density functional theory predictions of emission spectra and CIE color: A rainbow of error	21

Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster	21
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Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation	20
Controllable fast light in quantum dot molecules assisted hybrid optomechanical system	20
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Probing the spin states of tetra‐coordinated iron(II) porphyrins by their vibrational and pre K‐edge x‐ray absorption spectra	19
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A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives	17
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question	17
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Investigation of parameters affecting the high harmonic generation from monolayer WS2	16
Cover Image, Volume 121, Issue 24	15
Anisotropy in elasticity, sound velocity, thermal conductivity, and thermodynamics properties of dodecaboride Zr0.5Y0.5B12	15
Variational functionals for excited state saddle points versus traditional Hylleraas–Undheim and McDonald higher “roots,” and a way to instantly improve a lowest state crude appr	15
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms	14
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Open‐circuit voltage loss and dielectric constants as new descriptors in machine learning study on organic photovoltaics	13
Comparative study of GQ and QG indices as potentially favorable molecular descriptors	13
Aluminum–nitrogen co‐doping improves the blue emission of ZnO films: A combined theoretical–experimental study	13
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s)	13
Theoretical study of decomposition of formic acid over Pd catalyst anchored on N‐doped graphene	13
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods	13
Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond	12
Theoretical study on the differences in donor‐acceptor interaction and electron transition mechanism in Pd(II) and Pt(II) complexes	12
Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process	12
Potential energy surface and band gap landscape of molybdenum and titanium disulfides	12
Exponentially correlated Hylleraas‐configuration interaction studies of atomic systems. II. Non‐relativistic energies of the 1 through 6 states of the Li+ ion	12
Cover Image, Volume 121, Issue 18	11
Response to comment	11
Combining ab initio and machine learning method to improve the prediction of diatomic vibrational energies	11
ADMET and quantitative structure property relationship analysis of anti‐Covid drugs against omicron variant with some degree‐based topological indices	11
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Theoretical and experimental studies on the thermal decomposition and fire‐extinguishing performance of 1,1,2,3,3,3‐hexafluoro‐1‐propene (R1216)	11
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters	11
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Cover Image, Volume 121, Issue 16	11
Optical response of position dependent hybrid optomechanical system	11
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study	11
Quantum states and static field ionization of a cylindrical confined hydrogen atom: A diffusion Monte Carlo study	11
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Effect of strain on the thermoelectric properties of three‐dimensional PtS2: A first‐principles study	10
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption	10
Molecular engineering of inorganic halide perovskites and HTMs for photovoltaic applications	10
DFT study on the effects of substituents on the structure and properties of dithiophosphate collectors	10
Integrated quantum chemical calculations, predictive toxicity assessment, absorption, distribution, metabolism, excretion and toxicity profiling and molecular docking analysis to unveil the therapeuti	10
Effects of Fe and Li2MnO3‐like domains on structural stability in Co‐free Li‐rich layered oxide cathodes	10
In silico design of two‐photon fluorescent probes for detecting nitric oxide	9

Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight	9
Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes	9
1H,4H‐1,4‐diborabuckminsterfullerene with pyridine molecules and ytterbium endo‐atom	9
Study of drug structures using topological descriptors and multi‐criteria decision making	9
The reaction path of cyclooctatetraene dimerization revisited	8
Microscopic quantum mechanical Marcus theory for chemical reactions and its relationship to theButler‐Volmerequation used in redox flow battery analysis	8
Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction	8
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TD‐DFT modeling of electronic spectra of biliverdins in different environments	8
Theoretical insights into the effect of surface structure and anion ordering on the properties of SrTaO2N for photocatalytic water splitting	8
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Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems	7
Inhibitory effect of Zn2+ on the chain‐initiation process of cumene oxidation	7
Investigation of SGS alloys CoNbMnZ (Z = As, Sb) suitable for dissipationless spintronic devices and thermoelectric technology	7
Correction to “The hyper‐Wiener index of diamond nanowires”	7
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots	7
Anion complexes of diborane derivatives inserted to benzene	7
Can metal halides be electron donors in σ‐hole and π‐hole tetrel bonds? Cooperativity with an alkaline‐earth bond	7
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Structures and Electronic Properties of TMPb16−/0/+ (TM = Sc, Y, Ti, Zr, Hf) Clusters	7
Investigation of the Structural, Mechanical, Thermal, and Magneto‐Electronic Properties of Promising Ferrite Spinel Oxides XFe2O4 (X = Ge and Sm): A First‐Principle Ap	7
Computation of entropy measures for phthalocyanines and porphyrins dendrimers	7
Stability and electronic properties of hydrogenated C3B structure	7
Exploring Zn doped η′‐Cu6Sn5: Structural stability, fracture toughness and thermal conductivity	7
Sensing properties of nonmetal doped blue phosphorene toward NO and NO2 molecules: A first‐principles study	7
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study	7
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Sui	7
Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions	7
Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices	7
Quantum‐chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review	7
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians	7
Erratum to: Introducing the γ function in quantum theory, Int. J. Quantum. Chem. 120 e26221 (2020)	6
Face index of nanotubes and regular hexagonal lattices	6
Atomistic simulations of ∑3 [110](111) grain boundary in diamond: Structure, stability, and properties	6
Theoretical study on the electronic properties and quantum capacitance ofZr2CO2MXenewith atomic swap	6
Automating the IRC‐Analysis within Eyringpy	6
Control of chirality, bond flexing and anharmonicity in an electric field	6
Adsorption and Gas Sensing Properties of h‐BN/WS2 Heterojunction for Toxic Gases: A DFT Study	6
The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package	6
Isobaric molar heat capacity model for the improved Tietz potential	6
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	6
Strain effects on electronic, optical properties and carriers mobility of Cs2SnI6 vacancy‐ordered double perovskite: A promising photovoltaic material	6
Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules	6
Structural stability, elasticity and minimum thermal conductivity of M‐doped Mg17Al12 (M = Ga, In, Ge, Sn, Pb) compounds: A first‐principles predictions	6
The influence of magnetic and Aharanov–Bohm fields on energy spectra of diatomic molecules in the framework of the Dirac equation with the generalized interaction potential	6
Effect of geometrical and electronic alteration on the n → π* vertical excitation energy and thermodynamic stability of locked azobenzene (LAB) with protein confine	6
Computing and comparative analysis of topological invariants of Y‐junction carbon nanotubes	6
Quantum computing hardware in the cloud: Should a computational chemist care?	6
Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study	6
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups	6
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	6
Adsorption ability of Ga5N10 nanomaterial for removing metal ions contamination from drinking water by DFT	6
A theoretical assessment of the structural and electronic features of some retrochalcones	6
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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	6
H2 promoting effect in Cr/PNP‐catalyzed ethylene tetramerization: A density functional theory study	6
State preparation and evolution in quantum computing: A perspective from Hamiltonian moments	5
Accurate redox potentials for solvents in Li‐metal batteries and assessment of density functionals	5
Electron density and its reduced density gradient in the study of π–π interactions	5
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Obtaining the molar heat capacities and entropies of HCl and HBr by combining density functional theory and machine learning algorithm	5
Predicting the multiple parameters of organic acceptors through machine learning using RDkit descriptors: An easy and fast pipeline	5
Linear versus cubic regression models for analyzing generalized reverse degree based topological indices of certain latest corona treatment drug molecules	5
Topological indices and QSPR modeling of some novel drugs used in the cancer treatment	5
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Exploring the Multifunctional Properties of Tm‐Doped AlxGa1−xN Alloys: From Potoluminescence to Spintronic	5
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Controlling molecular orientation by laser pulses with two different envelope shapes	5
Stereo‐dependent dimerization, boiling points, diffusion coefficients, and dielectric constants of E/Z‐HFO‐1234ze	5
Computational Study on SnS2 as Anode Material for Magnesium Ion Battery	5
Modeling of the photophysical and photovoltaic properties of an active layer based on the organic composite poly(2‐methoxy‐5‐(2‐ethyl‐hexyloxy)‐1,4‐phenylene‐vinylene) (MEH‐PPV)–poly(3‐hexy	5
First‐principles quantum analysis of promising double perovskitesZ2SiF6(Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, struct	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
Classification Method and Rational Adjustment of Asphalt Four Component Molecules Based on Quantum Chemical Calculation	5
Structural defects in graphene quantum dots: A review	5
Quantitative structure‐property relationshiptechniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods	5
Effects of modifications of the heteroatoms on fine‐tuning the photophysical proprieties of A‐π‐D‐π‐A small molecules for photovoltaic applications	5
Pharmacoinformatics and quantum chemicals‐based analysis of aromatic molecule decanal as a potent drug against breast cancer	5

Investigating the magneto‐electronic, structural, mechanical, and thermodynamic properties of filled skutterudite NdRu4Sb12 and EuRu4Sb12	5
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	5
First principle studies on structural, electronic, elastic, optical, and thermoelectric properties of XGeCl3 (X = Rb/Cs): Promising compounds for green energy applicat	5
First‐Principles Calculation of SnSe2 Material as Anode Material of Zinc Ion Battery	5
A DFT and Mössbauer spectroscopy investigation of spin‐crossover iron(II) complexes with 2,6‐bis(1H‐imidazol‐2‐yl)pyridines	5
Preparation and photocatalytic properties of Bi2WO6/Ag/ZnO composite nanomaterials	5
An In‐Depth Study on the Relativistic Thomas–Fermi Model: Improvements and Numerical Simulations	5
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Limonene: A scented and versatile tropospheric free radical deactivator	4
Transition metals doped (3,3) armchair boron nitride nanosheet as dilute magnetic semiconductors materials for the spintronic application	4
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Theoretical investigation on two‐dimensional monofluorinated phenylethylammonium perovskite	4
Li4EPc: A metallo‐organic electride comprising metal‐nitrogen bonds	4
Working equation of linear response time‐dependent density functional theory: First‐order polarization propagator approximation	4
Theoretical NMR and IR spectroscopic analyses of the preferred conformers of the neurotransmitter anandamide	4
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Computational Approach to the Study of Acidochromic Properties of Donor‐π‐Acceptor Systems Based on Dimethylamino‐Substituted Dyes With Intramolecular Charge Transfer	4
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QSPR analysis of anti‐asthmatic drugs using some new distance‐based topological indices: A comparative study	4
Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster th	4
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Interference in photo‐detachment of triatomic negative ion near a hard reflecting surface	4
Computational study of the atmospheric oxidation and global warming potential of thionyl fluoride	4
Quantitative structure–property relationship for the critical temperature of saturated monobasic ketones, aldehydes, and ethers with molecular descriptors	4
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Chemical mechanism and atmospheric degradation of C4F9N initiated by OH radical: Ab initio kinetic exploration	4
Microsolvation of Sr2+, Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings	4
Physical Mechanisms of Linear and Nonlinear Spectra of All‐Benzene Catenane and Trefoil Knots Based on the First Principle	4
Exploring Graphitic Carbon Nitride as Novel Drug Delivery System for Hesperetin (Anticancer Drug): Insights From DFT Calculations and Molecular Dynamics Simulations	4
Captodative Versus Push‐Pull Aromatic Cyclopentadienyl Derivatives	4
Cut method for the multivariable Szeged‐like polynomial with application to hyaluronic acid	4
A wavefunction model to chemical bonding	4
First‐principles study on the CH4 adsorption performance of Mn‐modified N‐doped graphdiyne	4
A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes	4
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Isomerism in secondary bonded complexes: Do structural rules apply?	4
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Model two states dynamics of photo‐detachment [F‐H‐F]− induced by an optimally designed polychromatic field	4
Fisher information and density functional theory	4
Cover Image, Volume 121, Issue 12	4
Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations	4
Density functional theory model of Li–S electrochemical system with explicit solvation of lithium polysulfides by sulfolane	3
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Pressure‐induced enhancement of mechanical performance in ZrC system	3
Magneto‐structural correlations of oximato‐bridged dinuclear copper(II) complex: A theoretical perspective	3
Fractional paradigms in quantum chemistry	3
An experimental vibrational spectroscopic and density functional theory computational study on 2,4‐dioxopyrimidine in solvation phase	3
Is there a better way of representing stationary wave functions than basis expansion?	3
A comparative study on nonlinear optical properties of zinc porphyrins analogs: Coordination atoms and group effects	3
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Orientations of hexagonal chains with extremal values of the Randić index	3
ISI Energy Change Due to an Edge Deletion	3
Towards quantum state preparation with materials science: An analytical review	3
First‐Principles Study on Electronic and Optical Properties of Novel Potential Photocatalytic Water‐Splitting Material: Blue‐P/Hf2CO2 vdW Heterostructure	3
Exploring of catalytic oxygen reduction reaction activity of lattice carbons of vanadium and niobium doped nitrogen codoped carbon nanotubes by density functional theory	3
Solvent effects on the spectroscopic properties of cannabinoids derivatives: A theoretical study using PCM	3
Ability ofB12N12fullerene like nano‐cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation	3
Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron‐induced intramolecular proton transfer reactions in 8‐hydroxyquinoline	3
Conformational comparison of urea and thiourea near the CCSD(T) complete basis set limit	3
Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry	3
Metadynamics simulations on the key factors of handedness induction of quinoline oligoamide foldamers with a terminal chiral group	3
Lowest electronic states of neutral and ionic LiN	3
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Electron and positron elastic scattering by non‐central potentials: Matrix elements and symmetry properties in the first Born approximation	3
Substantial second‐order nonlinear optical properties of novel hexamolybdate‐julolidine hybrids: A density functional theory (DFT) study	3
Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking sim	3
Theory study on catalytic hydrogenation of CO2 to formic acid over Si, N‐doped modified graphene quantum dots supported single atom Fe	3
Solution of Schrödinger Equation for Simple Diatomic Molecules Using One‐Parameter 1s Slater‐Type Orbitals Wave Function	3
Multilevel approach to the initial guess for self‐consistent field calculations	3
The Interaction Between Fluorinated Additives and Imidazolyl Ionic Liquid Electrolytes in Lithium Metal Batteries: A First‐Principles Study	3
Benchmarking quantum chemistry compound methods for the temperature‐dependent thermochemical data of SixHy and SixFy series	3
First principle investigations of long‐range magnetic exchange interactions via polyacene couplers	3
Analyzing the effects of magnetic and Aharonov‐Bohm (AB) flux fields on the energy spectra and thermal properties of N2, NO, CO and	3
The strength of a chemical bond	3
Computational design of rasagiline derivatives: Searching for enhanced antioxidant capability	3
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Rovibrational calculations without model Hamiltonians: The infrared and microwave spectra of thiopropynal	3
Reaction mechanism between Gen (n = 2–5) clusters and single water molecule based on density functional theory	3
Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes	3
Topological analysis of para‐line graph of Remdesivir used in the prevention of corona virus	3
Modulating hydrogen bonding through Lewis acid complexation	3
Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy‐defective arsenene: A first‐principles study	3
Prediction of Molar Entropy of Gaseous Molecules for a New Pὃschl‐Teller Potential Model	3
The optoelectronic application of CsSnI3 upon substitution with Pb: A DFT approach	3
Investigation of the Optoelectronic, γ‐Attenuation, and Thermodynamic Properties of Novel MnGa2P3H4NO14 for Energy Applications: A DFT	3
Termolecular Eley–Rideal pathway for catalytic oxidation of nitric oxide on [Pt2]0,± dimers using O2	3
On analysis of entropy measures for titanium dioxide via rational curve fitting methods	3
Exploring the potential of fluoro‐flavonoid derivatives as anti‐lung cancer agents: DFT, molecular docking, and molecular dynamics techniques	3
Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?	3
The interface effect on the lithiation of silicon/graphene composites: The first principles study	3
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Few electron systems confined in Gaussian potential wells and connection to Hooke atoms	3