International Journal of Quantum Chemistry

Papers
(The TQCC of International Journal of Quantum Chemistry is 3. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-02-01 to 2025-02-01.)
ArticleCitations
On reactivity of superatom Be8C with nucleophiles to produce hydrogen56
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Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO2 surface52
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Algebraic and complexity‐like properties of Jacobi polynomials: Degree and parameter asymptotics44
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Computing and comparative analysis of topological invariants of Y‐junction carbon nanotubes42
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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‐linking30
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Investigation of the Structural, Mechanical, Thermal, and Magneto‐Electronic Properties of Promising Ferrite Spinel Oxides XFe2O4 (X = Ge and Sm): A First‐Principle Ap29
First principle studies on structural, electronic, elastic, optical, and thermoelectric properties of XGeCl3 (X = Rb/Cs): Promising compounds for green energy applicat28
Pharmacoinformatics and quantum chemicals‐based analysis of aromatic molecule decanal as a potent drug against breast cancer27
Computational Investigation of the Ru‐Mediated Preparation of Benzothiazoles From N‐Arylthioureas: Elucidation of the Reaction Mechanism and the Origin of Differing Substrate Reactivity27
Computational Study on SnS2 as Anode Material for Magnesium Ion Battery26
Insights Into Guanine Radical Cation Deprotonation Using the Quantum Mechanics and Quantum Mechanics/Molecular Mechanics (ABEEM) Methods26
A quantum chemical prediction on arc interruption capability of dielectric gases22
Linear and second‐order nonlinear optical properties of non‐fullerene acceptor derivatives with A–D–A structure22
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Controllable fast light in quantum dot molecules assisted hybrid optomechanical system21
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Molint 1.0: A framework for the computation of molecular integrals and their derivatives for density‐fitted methods20
Probing the spin states of tetra‐coordinated iron(II) porphyrins by their vibrational and pre K‐edge x‐ray absorption spectra20
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A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives18
Investigation of parameters affecting the high harmonic generation from monolayer WS218
Cover Image, Volume 121, Issue 2417
Conversions of localized excess electrons and spin states under external electric field: Inter‐cage electron‐transfer isomer (C20F20)3&K17
Anisotropy in elasticity, sound velocity, thermal conductivity, and thermodynamics properties of dodecaboride Zr0.5Y0.5B1217
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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 appr17
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s) 16
Gaussian basis functions for an orbital‐free‐related density functional theory of atoms16
Group‐IV‐based selective CH bond activation of a diamondoid—A density functional theory study16
Theoretical study of decomposition of formic acid over Pd catalyst anchored on N‐doped graphene15
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Open‐circuit voltage loss and dielectric constants as new descriptors in machine learning study on organic photovoltaics13
Comparative study of GQ and QG indices as potentially favorable molecular descriptors13
Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective13
Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods13
A DFT and Mössbauer spectroscopy investigation of spin‐crossover iron(II) complexes with 2,6‐bis(1H‐imidazol‐2‐yl)pyridines12
Aluminum–nitrogen co‐doping improves the blue emission of ZnO films: A combined theoretical–experimental study12
Potential energy surface and band gap landscape of molybdenum and titanium disulfides12
Theoretical study on the differences in donor‐acceptor interaction and electron transition mechanism in Pd(II) and Pt(II) complexes12
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Mechanism of ring‐opening polymerization of l‐lactide by lanthanide aryloxide: A theoretical study on the effect of the aryloxide ligands on the process11
Preparation and photocatalytic properties of Bi2WO6/Ag/ZnO composite nanomaterials11
Benchmarking time‐dependent density functional theory predictions of emission spectra and CIE color: A rainbow of error11
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Exponentially correlated Hylleraas‐configuration interaction studies of atomic systems. II. Non‐relativistic energies of the 1 through 6 states of the Li+ ion11
Density functional theory study on interatomic forces and electronic properties of ConMoP(n = 1 ~ 5) cluster11
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Long‐bonding and effects of carbon hybridization on the bonding of MNgC compounds (M = Cu, Ag, Au)11
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Evaluation of novel pyridoxal isonicotinoyl hydrazone (PIH) derivatives as potential anti‐tuberculosis agents: An in silico investigation10
Cover Image, Volume 121, Issue 1810
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Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications10
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Response to comment10
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Examining conductance values in the biphenyl molecular switch with reduced density matrices9
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Study of drug structures using topological descriptors and multi‐criteria decision making9
Quantum states and static field ionization of a cylindrical confined hydrogen atom: A diffusion Monte Carlo study9
In silico design of two‐photon fluorescent probes for detecting nitric oxide9
DFT study on the effects of substituents on the structure and properties of dithiophosphate collectors9
Optical response of position dependent hybrid optomechanical system9
Combining ab initio and machine learning method to improve the prediction of diatomic vibrational energies9
Anomeric‐Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes9
Effects of modifications of the heteroatoms on fine‐tuning the photophysical proprieties of A‐π‐D‐π‐A small molecules for photovoltaic applications8
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TD‐DFT modeling of electronic spectra of biliverdins in different environments8
Effect of BN substitution on structure, reactivity and spectroscopic properties of polyarylenevinylene systems: A computational insight8
The reaction path of cyclooctatetraene dimerization revisited8
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Plasmon's Fizeau‐dragging effect at the interface of atomic and nano‐composites media8
1H,4H‐1,4‐diborabuckminsterfullerene with pyridine molecules and ytterbium endo‐atom8
Intermolecular interaction characteristics of the Boron‐nitrogen rings, and with hexagonal boron nitride: A special molecular adsorption and weak interaction8
Theoretical insights into the effect of surface structure and anion ordering on the properties of SrTaO2N for photocatalytic water splitting8
Microscopic quantum mechanical Marcus theory for chemical reactions and its relationship to theButler‐Volmerequation used in redox flow battery analysis8
Temperature effects, energy shifts, and band entropies of Si semiconductors8
Noncovalent interactions of 1,4‐dithiafulvene and nitroaromatics: A combined DFT and ab initio molecular dynamics (AIMD) study7
Computational mechanistic studies of the carbon–carbon double bond difunctionalization via epoxidation and subsequent aminolysis in vegetable oils7
Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions7
Integrated quantum chemical calculations, predictive toxicity assessment, absorption, distribution, metabolism, excretion and toxicity profiling and molecular docking analysis to unveil the therapeuti7
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption7
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SVECV‐f12: A composite scheme for accurate and cost‐effective evaluation of reaction barriers. II. Benchmarking using Karton's BH28 barrier heights database7
Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question7
Geometry and electronic properties of alkali metal (rubidium) doped boron clusters7
Investigation of SGS alloys CoNbMnZ (Z = As, Sb) suitable for dissipationless spintronic devices and thermoelectric technology7
Sensing properties of nonmetal doped blue phosphorene toward NO and NO2 molecules: A first‐principles study7
Anion complexes of diborane derivatives inserted to benzene7
Effects of Fe and Li2MnO3‐like domains on structural stability in Co‐free Li‐rich layered oxide cathodes7
Effect of strain on the thermoelectric properties of three‐dimensional PtS2: A first‐principles study7
Inhibitory effect of Zn2+ on the chain‐initiation process of cumene oxidation7
The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots7
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study7
Theoretical and experimental studies on the thermal decomposition and fire‐extinguishing performance of 1,1,2,3,3,3‐hexafluoro‐1‐propene (R1216)7
ADMET and quantitative structure property relationship analysis of anti‐Covid drugs against omicron variant with some degree‐based topological indices7
Exploring Zn doped ηCu6Sn5: Structural stability, fracture toughness and thermal conductivity7
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Molecular engineering of inorganic halide perovskites and HTMs for photovoltaic applications7
Cover Image, Volume 121, Issue 87
Increasing the kinetic stability of a gas‐phase contact ion‐pair through enhancement of the carbocation stability7
State preparation and evolution in quantum computing: A perspective from Hamiltonian moments7
Electron density and its reduced density gradient in the study of π–π interactions6
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Quantum‐chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review6
Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO)n nanoclusters6
First‐Principles Calculation of SnSe2 Material as Anode Material of Zinc Ion Battery6
A theoretical assessment of the structural and electronic features of some retrochalcones6
Automating the IRC‐Analysis within Eyringpy6
Adsorption and Gas Sensing Properties of h‐BN/WS2 Heterojunction for Toxic Gases: A DFT Study6
Accurate redox potentials for solvents in Li‐metal batteries and assessment of density functionals6
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 Tools6
Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems6
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 potential6
Quantum computing hardware in the cloud: Should a computational chemist care?6
Controlling molecular orientation by laser pulses with two different envelope shapes6
The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package6
Stability and electronic properties of hydrogenated C3B structure6
Can metal halides be electron donors in σ‐hole and π‐hole tetrel bonds? Cooperativity with an alkaline‐earth bond6
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians6
Effect of geometrical and electronic alteration on the n → π* vertical excitation energy and thermodynamic stability of locked azobenzene (LAB) with protein confine6
Isobaric molar heat capacity model for the improved Tietz potential6
Control of chirality, bond flexing and anharmonicity in an electric field6
Cn, CnH and their anions: Quest for linearity with n≤8 even versus odd, and beyond6
Computationally unraveling the mechanism and selectivity of five and six membered N‐heterocyclic carbene‐catalyzed alkyne hydrochalcogenation5
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations5
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Topological indices and QSPR modeling of some novel drugs used in the cancer treatment5
Structural defects in graphene quantum dots: A review5
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment5
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties5
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Quantitative structure‐property relationshiptechniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods5
Erratum to: Introducing the γ function in quantum theory, Int. J. Quantum. Chem. 120 e26221 (2020)5
Atomistic simulations of ∑3 [110](111) grain boundary in diamond: Structure, stability, and properties5
Exploring the Multifunctional Properties of Tm‐Doped AlxGa1−xN Alloys: From Potoluminescence to Spintronic5
Adsorption ability of Ga5N10 nanomaterial for removing metal ions contamination from drinking water by DFT5
First‐principles quantum analysis of promising double perovskitesZ2SiF6(Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, struct5
Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices5
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‐hexy5
Strain effects on electronic, optical properties and carriers mobility of Cs2SnI6 vacancy‐ordered double perovskite: A promising photovoltaic material5
Obtaining the molar heat capacities and entropies of HCl and HBr by combining density functional theory and machine learning algorithm5
Correction to “The hyper‐Wiener index of diamond nanowires”5
An In‐Depth Study on the Relativistic Thomas–Fermi Model: Improvements and Numerical Simulations5
H2 promoting effect in Cr/PNP‐catalyzed ethylene tetramerization: A density functional theory study5
Structural stability, elasticity and minimum thermal conductivity of M‐doped Mg17Al12 (M = Ga, In, Ge, Sn, Pb) compounds: A first‐principles predictions5
Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups5
Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules5
Theoretical study on the electronic properties and quantum capacitance ofZr2CO2MXenewith atomic swap5
Predicting the multiple parameters of organic acceptors through machine learning using RDkit descriptors: An easy and fast pipeline5
Computation of entropy measures for phthalocyanines and porphyrins dendrimers5
Linear versus cubic regression models for analyzing generalized reverse degree based topological indices of certain latest corona treatment drug molecules5
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices5
Face index of nanotubes and regular hexagonal lattices5
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Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell5
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Insight into the electronic, optical, thermodynamic, and thermoelectric properties of novel chalcogenides: An ab initio study5
Molecular trees with extremal values of Sombor indices5
Reply to the comment on “Fisher information of a vector potential for time‐dependent Feinberg–Horodecki”4
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Benchmarking quantum chemistry compound methods for the temperature‐dependent thermochemical data of SixHy and SixFy series4
On analysis of entropy measures for titanium dioxide via rational curve fitting methods4
Exploring the potential of fluoro‐flavonoid derivatives as anti‐lung cancer agents: DFT, molecular docking, and molecular dynamics techniques4
A comparative study on nonlinear optical properties of zinc porphyrins analogs: Coordination atoms and group effects4
Pressure‐induced enhancement of mechanical performance in ZrC system4
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Theoretical NMR and IR spectroscopic analyses of the preferred conformers of the neurotransmitter anandamide4
Computational study of the atmospheric oxidation and global warming potential of thionyl fluoride4
Cover Image, Volume 121, Issue 124
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The Interaction Between Fluorinated Additives and Imidazolyl Ionic Liquid Electrolytes in Lithium Metal Batteries: A First‐Principles Study4
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Interference in photo‐detachment of triatomic negative ion near a hard reflecting surface4
Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy‐defective arsenene: A first‐principles study4
Tuning the Triplet Formation Efficiency by Heavy‐Atom Substitution in 3‐Hydroxythiochromone4
First principle investigations of long‐range magnetic exchange interactions via polyacene couplers4
Lowest electronic states of neutral and ionic LiN4
Electron and positron elastic scattering by non‐central potentials: Matrix elements and symmetry properties in the first Born approximation4
A theoretical simulation of the magnetic properties of nanocomposites based on graphene nanoflakes4
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites4
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First‐principles study on the CH4 adsorption performance of Mn‐modified N‐doped graphdiyne4
Limonene: A scented and versatile tropospheric free radical deactivator4
ISI Energy Change Due to an Edge Deletion4
Stereo‐dependent dimerization, boiling points, diffusion coefficients, and dielectric constants of E/Z‐HFO‐1234ze4
Working equation of linear response time‐dependent density functional theory: First‐order polarization propagator approximation4
On the second maximum Wiener polarity index of chemical trees of a fixed order4
The optoelectronic application of CsSnI3 upon substitution with Pb: A DFT approach4
Substantial second‐order nonlinear optical properties of novel hexamolybdate‐julolidine hybrids: A density functional theory (DFT) study4
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Multilevel approach to the initial guess for self‐consistent field calculations4
A wavefunction model to chemical bonding4
Cut method for the multivariable Szeged‐like polynomial with application to hyaluronic acid4
Microsolvation of Sr2+, Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings4
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Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations4
Investigating the magneto‐electronic, structural, mechanical, and thermodynamic properties of filled skutterudite NdRu4Sb12 and EuRu4Sb124
Metadynamics simulations on the key factors of handedness induction of quinoline oligoamide foldamers with a terminal chiral group3
Reaction mechanism between Gen (n = 2–5) clusters and single water molecule based on density functional theory3
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Li4EPc: A metallo‐organic electride comprising metal‐nitrogen bonds3
Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field3
Analyzing the effects of magnetic and Aharonov‐Bohm (AB) flux fields on the energy spectra and thermal properties of N2, NO, CO and 3
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Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes3
Theoretical investigation on two‐dimensional monofluorinated phenylethylammonium perovskite3
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An experimental vibrational spectroscopic and density functional theory computational study on 2,4‐dioxopyrimidine in solvation phase3
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Computational study of the alcoholysis for organophosphorus pesticides: The reaction of phoxim with methanol3
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Cover Image, Volume 121, Issue 133
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Transition metals doped (3,3) armchair boron nitride nanosheet as dilute magnetic semiconductors materials for the spintronic application3
Fully relativistic study on electron impact elastic scattering from Nq+ (q = 1–3), Na+, Arq+ (q = 1–3, 7–8), and Xeq+ (3
Rovibrational calculations without model Hamiltonians: The infrared and microwave spectra of thiopropynal3
Modulating hydrogen bonding through Lewis acid complexation3
First‐principles study on the plutonium ions interaction with diamide molecules in acid solutions3
Rank of a matrix of block graphs3
Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron‐induced intramolecular proton transfer reactions in 8‐hydroxyquinoline3
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms3
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Magneto‐structural correlations of oximato‐bridged dinuclear copper(II) complex: A theoretical perspective3
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Quantitative structure–property relationship for the critical temperature of saturated monobasic ketones, aldehydes, and ethers with molecular descriptors3
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Effects of ligands on excitation energies of [UO2X4]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster th3
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Theoretical study of 8‐hydroxyquinoline derivatives as potential antennas in lanthanide complexes: Photophysical properties and elucidation of energy transfer pathways3
Solvent effects on the spectroscopic properties of cannabinoids derivatives: A theoretical study using PCM3
Chemical mechanism and atmospheric degradation of C4F9N initiated by OH radical: Ab initio kinetic exploration3
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Computational design of rasagiline derivatives: Searching for enhanced antioxidant capability3
Conformational comparison of urea and thiourea near the CCSD(T) complete basis set limit3
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