International Journal of Quantum Chemistry

(The TQCC of International Journal of Quantum Chemistry is 4. 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 2020-07-01 to 2024-07-01.)
Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells87
Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID‐19 patients80
Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐1951
Molecular trees with extremal values of Sombor indices50
First‐principle investigation of XSrH3 (X = K and Rb) perovskite‐type hydrides for hydrogen storage46
Topological indices and QSPR modeling of some novel drugs used in the cancer treatment45
A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐44
Assessing conformer energies using electronic structure and machine learning methods42
Prediction the structure, mechanical properties and melting point ofD8m‐Mo5SiB2andCmcm‐Mo5SiB239
First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds38
Machine learning lattice parameters of monoclinic double perovskites37
A comparative review of 50 analytical representation of potential energy interaction for diatomic systems: 100 years of history36
The strength of a chemical bond35
Global optimization of chemical cluster structures: Methods, applications, and challenges33
pysisyphus: Exploring potential energy surfaces in ground and excited states32
Electronic and thermo‐physical properties of double antiperovskites X6SOA2 (X = Na, K and A = Cl, Br, I): A non‐toxic and efficient energy storage materials31
Molecular representations for machine learning applications in chemistry30
More on Sombor indices of chemical graphs and their applications to the boiling point of benzenoid hydrocarbons30
Quantum computational quantification of protein–ligand interactions28
Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study27
The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain26
Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces25
Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations25
New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl3‐type aluminides25
Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver25
Multiscale electrostatic embedding simulations for modeling structure and dynamics of molecules in solution: A tutorial review24
Calibration of computational Mössbauer spectroscopy to unravel active sites in FeNC catalysts for the oxygen reduction reaction24
Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods24
Li‐decorated Al2C monolayer as a potential template for hydrogen storage: A first‐principles perspective24
Structural defects in graphene quantum dots: A review24
Formation and superconducting properties of predicted ternary hydride ScYH6 under pressures23
The role of quantum chemistry in covalent inhibitor design23
Linear versus cubic regression models for analyzing generalized reverse degree based topological indices of certain latest corona treatment drug molecules22
Assessment and development of DFT with the expanded CUAGAU‐2 set of group‐11 cluster systems22
The expected values of Sombor indices in random hexagonal chains, phenylene chains and Sombor indices of some chemical graphs21
SVECV‐f12: Benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers21
Ro‐vibrational energy and thermodynamic properties of molecules subjected to Deng–Fan potential through an improved approximation21
General cut method for computing Szeged‐like topological indices with applications to molecular graphs20
Exploring the potential of tetraazaacene derivatives as photovoltaic materials with enhanced photovoltaic parameters20
Quantitative structure–property relationship of Ev‐degree and Ve‐degree based topological indices : physico‐chemical properties of benzene derivatives20
Strain‐tunable electronic properties and optical properties of Hf2CO2 MXene18
The connective eccentricity index of graphs and its applications to octane isomers and benzenoid hydrocarbons18
Flat crown ethers with planar tetracoordinate carbon atoms17
Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory17
Quantum embedding electronic structure methods17
Theoretic quantum information entropies for the generalized hyperbolic potential16
High‐precision calculation of relativistic corrections for hydrogen‐like atoms with screened Coulomb potentials16
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians16
Computational engineering to enhance the photovoltaic by end‐capped and bridging core alterations: Empowering the future with solar energy through synergistic effect in D‐A mater16
Shannon entropy as a predictor of avoided crossing in confined atoms16
Quantitative structure–property relationship of edge weighted and degree‐based entropy of benzene derivatives16
Rotation vibration spectrum of potassium molecules via the improved generalized Pöschl‐Teller oscillator16
Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds16
Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH2)2PbX3; X = Br, Cl]: Recent advances and pers16
First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys16
State preparation and evolution in quantum computing: A perspective from Hamiltonian moments16
Acceleration of catalyst discovery with easy, fast, and reproducible computational alchemy15
Salen type additives as corrosion mitigator for Ni–W alloys: Detailed electronic/atomic‐scale computational illustration15
Quantitative structure–properties relationship analysis of Eigen‐value‐based indices using COVID‐19 drugs structure15
First‐principles quantum analysis of promising double perovskites Z2SiF6 (Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, stru15
Microsolvation of heavy halides14
First‐principle study of the properties in BaTiO3 and the electronic structure of H2O adsorption on BaTiO314
Isobaric molar heat capacity model for the improved Tietz potential14
Relative information in excited‐state orbital‐free density functional theory13
Mostar indices of SiO2 nanostructures and melem chain nanostructures13
First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi213
Topological analysis of para‐line graph of Remdesivir used in the prevention of corona virus13
A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters13
Effects of the atomic number of alkali atom and pore size of graphyne on the second‐order nonlinear optical response of superalkali salts of graphynes OM3+@GYs13
Gas sensing properties of Mg‐doped graphene for H2S, SO2, SOF2, and SO2F2 based on DF13
1H and 13C NMR spectra of Strychnos alkaloids: Selected NMR updates13
Accurate prediction of standard enthalpy of formation based on semiempirical quantum chemistry methods with artificial neural network and molecular descriptors13
The information theory of the helium atom in screened Coulomb potentials13
Density functional theory study of the electronic properties and quantum capacitance of pure and doped Zr2CO2 as electrode of supercapacitors13
The fire extinguishing mechanism of ultrafine composite dry powder agent containing Mg(OH)213
Mechanistic investigation on ethanol‐to‐butadiene conversion reaction over metal oxide clusters12
A molecular electron density theory study for [3 + 2] cycloaddition reactions of1‐pyrroline‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines12
Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit12
Computation of entropy measures for phthalocyanines and porphyrins dendrimers12
Information and thermodynamic properties of a non‐Hermitian particle ensemble12
Stability of the helium atom embedded in classical nonideal plasmas12
Multidimensional modeling assisted mining of GDB17 chemical database: A search for polymer donors for organic solar cells and machine learning assisted performance prediction11
Chirality–helicity of cumulenes: A non‐scalar charge density derived perspective11
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 cells11
Understanding the uniqueness of the stepwise [4 + 1] cycloaddition reaction between conjugated nitroalkenes and electrophilic carbene systems with a molecular electron density theory perspective11
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study11
Computation of Mostar index for some graph operations11
Catalytic activity of water molecules in gas‐phase glycine dimerization11
Normal internal coordinates, force fields, and vibrational study of species derived from antiviral adamantadine11
Theoretical exploration on the vibrational and mechanical properties of M3C2/M3C2T2 MXenes11
Analyzing the effects of magnetic and Aharonov‐Bohm (AB) flux fields on the energy spectra and thermal properties of N2, NO, CO and 11
Schrödinger–Pauli theory of electrons: New perspectives11
P‐doped g‐C3N4 as an efficient photocatalyst for CO2 conversion into value‐added materials: a joint experimental and theoretical study11
Comparative analysis of information measures of the Dirichlet and Neumann two‐dimensional quantum dots11
Molecular structural characterization of superphenalene and supertriphenylene11
First principles study of layered silicon carbide as anode in lithium ion battery11
Inhibitory effect of Zn2+ on the chain‐initiation process of cumene oxidation11
First‐principle study of doping effects (Ti, Cu, and Zn) on electrochemical performance of Li2MnO3 cathode materials for lithium‐ion batteries11
The basics of quantum computing for chemists10
Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction10
Statistical properties of linear Majorana fermions10
Robustness in ferromagnetic phase stability, half‐metallic behavior and transport properties of cobalt‐based full‐Heuslers compounds: A first principles approach10
Arsenene, antimonene and bismuthene as anchoring materials for lithium‐sulfur batteries: A computational study10
Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure10
Molecular structure determination of solid carbon dioxide phase IV at high pressures and temperatures based on Møller‐Plesset perturbation theory9
On entropy measures for molecular structure of remdesivir system and their applications9
The catalytic performance of metal‐free defected carbon catalyst towards acetylene hydrochlorination revealed from first‐principles calculation9
Turning chemistry into information for heterogeneous catalysis9
Electron density and its reduced density gradient in the study of π–π interactions9
Computing and comparative analysis of topological invariants of Y‐junction carbon nanotubes9
Localization effect on Rényi complexity of Kratzer potential in the presence of Aharonov‐Bohm field9
Extremal values of vertex‐degree‐based topological indices of coronoid systems9
An introduction to analysis of Rényi complexity ratio of quantum states for central potential9
New implementation of spin‐orbit coupling calculation on multi‐configuration electron correlation theory9
Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight9
Reactions of fullerene C60 with methyl methacrylate radicals: A density functional theory study9
Building capacity for undergraduate education and training in computational molecular science: A collaboration between the MERCURY consortium and the Molecular Sciences Software Institute9
Crámer‐Raocomplexity of the confined two‐dimensional hydrogen9
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering9
Superatomic nature of metal encapsulated dodecahedrane: The case of M@C20H20 (M = Li, Na, Mg+)9
A systematic benchmarking of 31P and 19F NMR chemical shift predictions using different DFT/GIAO methods and applying linear regression to improv9
Mechanical behavior of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C under high pressure: Ab initio study9
Performance of NO2‐rich multifunctionalized C60 derivatives as new high‐energy‐density nanomaterials9
ADMET and quantitative structure property relationship analysis of anti‐Covid drugs against omicron variant with some degree‐based topological indices9
Uncommonly accurate energies for the general quartic oscillator9
Quantum mechanical modeling of Zn‐based spinel oxides: Assessing the structural, vibrational, and electronic properties8
The KOALA program: Wavefunction frozen‐density embedding8
Energy states, oscillator strengths and polarizabilities of many electron atoms confined by an impenetrable spherical cavity8
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies8
Optical response of plasma processed quantum dot under the external fields8
Parameterization and validation of a new force field for Pt(II) complexes of 2‐(4′‐amino‐2′‐hydroxyphenyl)benzothiazole8
Control of chirality, bond flexing and anharmonicity in an electric field8
Structural, vibrational, mechanical, and optoelectronic properties of LiBH4 for hydrogen storage and optoelectronic devices: First‐principles study8
Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields8
Topological index analysis of a class of networks analogous to alicyclic hydrocarbons and their derivatives8
Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO3: A DFT study8
Atomistic insights into lithium adsorption and migration on phosphorus‐doped graphene8
Exploring the enhanced performance of Sb2S3/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory appro8
Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radical8
Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory8
The effects of strain and charge doping on the electronic properties of graphitic C3N58
Activity and stability descriptors of Ni based alloy catalysts for dry reforming of methane: A density functional theory study8
Theoretical studies on how to tune the π‐hole pnicogen bonds by substitution and cooperative effects7
On the study of influence of molecular arrangements and dipole moment on exciton binding energy in solid state7
Structural, electronic, and thermodynamic properties of TiO2/organic clusters: performance of DFTB method with different parameter sets7
Accurate redox potentials for solvents in Li‐metal batteries and assessment of density functionals7
A theoretical assessment of the structural and electronic features of some retrochalcones7
Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions7
DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds7
Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution7
Effects of microstructural tailoring on Na storage performance of graphene7
Structural investigation of carbon nanocone through topological coindices7
Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cells7
Effects of 4d transition metals doping on the photocatalytic activities of anatase TiO2 (101) surface7
Geometric evolution, electronic structure, and vibrational properties of ScGen (n = 6–17) anion clusters: A DFT insight7
Ability ofB12N12fullerene like nano‐cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation7
Unusual substituent effects in the Tr···Te triel bond7
Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys Ru2VGexSb1x (x = 0, 0.5 an7
Molecular electrostatic potential at nuclear position as a new concept in evaluation of the substitution effects of intramolecular B/N frustrated Lewis pairs in H2 splitting and 7
Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye7
Open Chemistry, JupyterLab, REST, and quantum chemistry7
First‐principles study on the methane adsorption properties by Ti‐modified graphyne7
Designing of cyanobenzene based small molecules with suitable photovoltaic parameters for organic solar cells7
Sustainable packaging of quantum chemistry software with the Nix package manager7
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: I. Ground state7
Fisher information and density functional theory7
Microsolvation of Sr2+, Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings7
Evaluation of the performances of different atomic charge and nonelectrostatic models in the finite‐difference Poisson–Boltzmann approach7
Automating the IRC‐Analysis within Eyringpy7
Development of various methods to the investigation of the spectral properties and collision dynamics of H‐like ions taking place in dense and hot plasma environments7
Eccentricity‐based topological invariants of tightest nonadjacently configured stable pentagonal structure of carbon nanocones7
Quantum chemical calculation, topological analysis, biological evaluation and molecular docking of allo‐ocimenol against breast cancer7
A viewpoint on population analyses7
The performance of hybrid and F12∗/F12c explicitly correlated coupled cluster methods for use in anharmonic vibrational frequency computations6
Temperature‐dependent electronic properties for 4f states in cerium mononitride6
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature6
State‐selective cross sections from ring polymer molecular dynamics6
Quantum‐phase transitions in 1D Heisenberg spin systems6
The electronic states and vibronic absorption spectrum of berberine in aqueous solution6
Density functional theory study of graphene adhesion on WX2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects6
On topological indices and entropies of diamond structure6
Quantum‐chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review6
Nonlinear response properties of atomic hydrogen under quantum plasma environment: A time‐dependent variation perturbation study on hyperpolarizability and two‐photon excitations6
Study of non‐adiabatic interactions among low‐lying electronic states of HeH2+ with its implication in its dissociation into various species6
A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H66
Generalized relativistic small‐core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications6
Role of molecular descriptors in quantitative structure‐property relationship analysis of kidney cancer therapeutics6
Cooperative effects between triel and halogen bonds in complexes of pyridine derivatives: An opposite effect of the nitrogen oxidation on triel and halogen bonds6
Single Si‐doped fullerene as a catalyst in the oxygen reduction reaction: A quantum chemical insight6
Exponentially correlated Hylleraas‐configuration interaction nonrelativistic energy of the 1S ground state of the helium atom6
Theoretical investigation on transformation of Cr(II) to Cr(V) complexes bearing tetra‐N‐heterocyclic carbene and group transfer reactivity6
Transition metals doped (3,3) armchair boron nitride nanosheet as dilute magnetic semiconductors materials for the spintronic application6
Generalized quantum similarity index: An application to pseudoharmonic oscillator with isospectral potentials in 3D6
Adsorption ability of Ga5N10 nanomaterial for removing metal ions contamination from drinking water by DFT6
Quality testing analysis of Ve‐degree based entropies by using benzene derivatives6
A study of two‐dimensional coronene fractal structures with M‐polynomials6
Theoretical investigation of aromaticity and charge transfer in emission process of triarylmethyl radicals as OLED materials6
Atomic charge distribution functions as a tool to analyze electronic structure of molecular and cluster systems6
First‐principles investigation of Rb2Ag(Ga/In)Br6 for thermoelectric and photovoltaic applications6
A user‐friendly, Python‐based quantum mechanics/Gromacs interface: gmx2qmmm6
Carbon nanotube‐based titanium‐ and zirconium‐doped [M–N4] type ORR catalysts. First principle study6
Numerical solution of Schrodinger equation for rotating Morse potential using matrix methods with Fourier sine basis and optimization using variational Monte‐Carlo approach6
Hierarchical equations of motion in the Libra software package6
A general penalty method for density‐to‐potential inversion6
Quantum chemical study on the sensing properties of Pt‐decorated BC3 nanotube toward metronidazole drug6
Topological aspects of cavity‐induced degeneracies in polyatomic molecules6
CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation6
First principle investigations of long‐range magnetic exchange interactions via polyacene couplers6
Discerning torquoselectivity in a series of cyclobutene ring‐opening reactions using quantum theory of atoms in molecules and stress tensor6
Regulating electronic properties of BiOBr to enhance visible light response via 3d transition metals doping: DFT + U calculations6
Quantum information of the modified Mobius squared plus Eckart potential6
IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption6
On the signless Laplacian Estrada index of uniform hypergraphs6
Assessment of scalar relativistic effects on halogen bonding and σ‐hole properties6
Calculation of information entropies for the 1s2 state of helium‐like ions6
Computational design and screening of promising energetic materials: The coplanar family of novel heterocycle‐based explosives6
Self‐catalytic mechanism of prebiotic reactions: From formamide to purine bases6
A DFT study on NHC‐catalyzed [4 + 2] annulation of 2H‐azirines with ketones: Mechanism and selectivity6
Computational insights into themulti‐Diels–Alderreactions of neutralC60and its Li+encapsulated analogue: A density functional theory study5
Binding properties of cucurbit[7]uril to neutral and protonated amino acids: A theoretical study5
Comment on: Uncommonly accurate energies for the general quartic oscillator5
Theoretical investigation on the mechanism and enantioselectivity of organocatalytic asymmetric Povarov reactions of anilines and aldehydes5
The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc2CF2 monolayer5
The influence of cations on the dipole moments of neighboring polar molecules5
Insight into incident photon to current conversion efficiency in chlorophylls5
Quantitative structure–property relationship for the critical temperature of saturated monobasic ketones, aldehydes, and ethers with molecular descriptors5
Strain effects on electronic, optical properties and carriers mobility of Cs2SnI6 vacancy‐ordered double perovskite: A promising photovoltaic material5
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
Controllable fast light in quantum dot molecules assisted hybrid optomechanical system5
Splitting dioxygen over distant binuclear transition metal cationic sites in zeolites. Effect of the transition metal cation5
Revisiting (anti)aromaticity and chemical bond in planar BXNX clusters (x = 2‐11)5
Terminal and bridging ligand effects on M(I)M(I) multiple bonding: ADFTinvestigation of the coordination in (X)[M2Cl]L2complexes (5
Structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) spinel ferrites: A density functional theory study5
Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes5
A study of two‐dimensional single atom‐supported MXenes as hydrogen evolution reaction catalysts using density functional theory and machine learning5
An algorithm to correct for the CASSCF active space in multiscale QM/MM calculations based on geometry ensembles5
Theoretical study of 8‐hydroxyquinoline derivatives as potential antennas in lanthanide complexes: Photophysical properties and elucidation of energy transfer pathways5
Combining ab initio and machine learning method to improve the prediction of diatomic vibrational energies5
N2 electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study5
Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model5
Iterative quantum phase estimation with variationally prepared reference state5
A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer5
Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzene5
Oriented external electric fields regulating the oxidation reaction of CH4 catalyzed by Mn‐corrolazine5
Topological indices and QSPR analysis of some chemical structures applied for the treatment of heart patients5
Angular distributions and critical minima in the elastic scattering of electrons by atomic copper5
Towards quantum state preparation with materials science: An analytical review5
Identification of decomposition reactions for HMDSO organosilicon using quantum chemical calculations5
Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study5
Face index of nanotubes and regular hexagonal lattices5