International Journal of Quantum Chemistry

Article	Citations
Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells	83
Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID‐19 patients	74
The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations	63
Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐19	49
Molecular trees with extremal values of Sombor indices	49
Topological indices and QSPR modeling of some novel drugs used in the cancer treatment	43
Assessing conformer energies using electronic structure and machine learning methods	41
Prediction the structure, mechanical properties and melting point ofD8m‐Mo5SiB2andCmcm‐Mo5SiB2	38
First‐principle investigation of XSrH3 (X = K and Rb) perovskite‐type hydrides for hydrogen storage	37
Machine learning lattice parameters of monoclinic double perovskites	36
Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory	36
A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐	34
First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds	32
The strength of a chemical bond	31
Global optimization of chemical cluster structures: Methods, applications, and challenges	31
Particle formation and surface processes on atmospheric aerosols: A review of applied quantum chemical calculations	30
A comparative review of 50 analytical representation of potential energy interaction for diatomic systems: 100 years of history	29
More on Sombor indices of chemical graphs and their applications to the boiling point of benzenoid hydrocarbons	28
pysisyphus: Exploring potential energy surfaces in ground and excited states	28
Quantum computational quantification of protein–ligand interactions	27
Shannon entropy and Fisher information for screened Kratzer potential	27
Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study	27
Molecular representations for machine learning applications in chemistry	26
Electronic and thermo‐physical properties of double antiperovskites X6SOA2 (X = Na, K and A = Cl, Br, I): A non‐toxic and efficient energy storage materials	25
New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl3‐type aluminides	25

Highly improved carbon dioxide sensitivity and selectivity of black phosphorene sensor by vacancy doping: A quantum chemical perspective	25
Revisiting the generalized pseudospectral method: Radial expectation values, fine structure, and hyperfine splitting of confined atom	24
Theoretical infrared spectrum of the ethanol hexamer	23
Multiscale electrostatic embedding simulations for modeling structure and dynamics of molecules in solution: A tutorial review	23
Li‐decorated Al2C monolayer as a potential template for hydrogen storage: A first‐principles perspective	23
Edge Mostar index of chemical structures and nanostructures using graph operations	22
Assessment and development of DFT with the expanded CUAGAU‐2 set of group‐11 cluster systems	22
The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain	22
Analysis of environment response effects on excitation energies within subsystem‐based time‐dependent density‐functional theory	22
Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces	21
Calibration of computational Mössbauer spectroscopy to unravel active sites in FeNC catalysts for the oxygen reduction reaction	21
Ro‐vibrational energy and thermodynamic properties of molecules subjected to Deng–Fan potential through an improved approximation	21
Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods	21
Evidence for protein misfolding in the presence of nanoplastics	20
Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver	20
General cut method for computing Szeged‐like topological indices with applications to molecular graphs	20
Formation and superconducting properties of predicted ternary hydride ScYH6 under pressures	20
Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations	20
Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)	19
The expected values of Sombor indices in random hexagonal chains, phenylene chains and Sombor indices of some chemical graphs	19
The role of quantum chemistry in covalent inhibitor design	19
Large thermoelectric figure of merit in hexagonal phase of 2D selenium and tellurium	19
Exploring the potential of tetraazaacene derivatives as photovoltaic materials with enhanced photovoltaic parameters	18
Quantitative structure–property relationship of Ev‐degree and Ve‐degree based topological indices : physico‐chemical properties of benzene derivatives	18
Structural defects in graphene quantum dots: A review	18
SVECV‐f12: Benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers	18
Quantum embedding electronic structure methods	17
Strain‐tunable electronic properties and optical properties of Hf2CO2 MXene	17
Flat crown ethers with planar tetracoordinate carbon atoms	17
Shannon entropy as a predictor of avoided crossing in confined atoms	16
State preparation and evolution in quantum computing: A perspective from Hamiltonian moments	16
High‐precision calculation of relativistic corrections for hydrogen‐like atoms with screened Coulomb potentials	16
Theoretic quantum information entropies for the generalized hyperbolic potential	16
Quantitative structure–property relationship of edge weighted and degree‐based entropy of benzene derivatives	16
Salen type additives as corrosion mitigator for Ni–W alloys: Detailed electronic/atomic‐scale computational illustration	15
Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH2)2PbX3; X = Br, Cl]: Recent advances and pers	15
The connective eccentricity index of graphs and its applications to octane isomers and benzenoid hydrocarbons	15
Rotation vibration spectrum of potassium molecules via the improved generalized Pöschl‐Teller oscillator	15
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 mater	15
Frozen‐density embedding‐based many‐body expansions	15
The π‐hole tetrel bond between X2TO and CO2: Substituent effects and its potential adsorptivity for CO2	15
Acceleration of catalyst discovery with easy, fast, and reproducible computational alchemy	15
Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory	15
Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds	14
Structural, mechanical, electronic, and thermodynamic properties of pure tungsten metal under different pressures: A first‐principles study	14
First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys	14
Linear versus cubic regression models for analyzing generalized reverse degree based topological indices of certain latest corona treatment drug molecules	14
Accurate prediction of standard enthalpy of formation based on semiempirical quantum chemistry methods with artificial neural network and molecular descriptors	13
Mostar indices of SiO2 nanostructures and melem chain nanostructures	13
First‐principle study of the properties in BaTiO3 and the electronic structure of H2O adsorption on BaTiO3	13

1H and 13C NMR spectra of Strychnos alkaloids: Selected NMR updates	13
Microsolvation of heavy halides	13
First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi2	13
Topological analysis of para‐line graph of Remdesivir used in the prevention of corona virus	13
Time‐dependent density functional theory investigations on structural modification in carbazole‐based organic photosensitizers to improve electron injection in dye‐sensitized solar cell	13
Hydrogen bond interactions of hydrated aluminum nitrate with PVDF, PVDF‐TrFE, and PVDF‐HFP: A density functional theory‐based illustration	13
Relative information in excited‐state orbital‐free density functional theory	13
Density functional theory study of the electronic properties and quantum capacitance of pure and doped Zr2CO2 as electrode of supercapacitors	13
Bounds on the Zagreb indices for molecular (n,m)‐graphs	13
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians	13
Quantitative structure–properties relationship analysis of Eigen‐value‐based indices using COVID‐19 drugs structure	12
Mechanistic investigation on ethanol‐to‐butadiene conversion reaction over metal oxide clusters	12
Density functional theory study of CO2 capture and storage promotion using manipulation of graphyne by 3d and 4d transition metals	12
Computation of entropy measures for phthalocyanines and porphyrins dendrimers	12
The fire extinguishing mechanism of ultrafine composite dry powder agent containing Mg(OH)2	12
Embedded, graph‐theoretically defined many‐body approximations for wavefunction‐in‐DFT and DFT‐in‐DFT: Applications to gas‐ and condensed‐phase ab initio molecular dynamics, and	12
Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit	12
Catalytic activity of water molecules in gas‐phase glycine dimerization	11
Stability of the helium atom embedded in classical nonideal plasmas	11
Isobaric molar heat capacity model for the improved Tietz potential	11
Normal internal coordinates, force fields, and vibrational study of species derived from antiviral adamantadine	11
A molecular electron density theory study for [3 + 2] cycloaddition reactions of1‐pyrroline‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines	11
Inhibitory effect of Zn2+ on the chain‐initiation process of cumene oxidation	11
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+@GYs	11
Understanding the uniqueness of the stepwise [4 + 1] cycloaddition reaction between conjugated nitroalkenes and electrophilic carbene systems with a molecular electron density theory perspective	11
Schrödinger–Pauli theory of electrons: New perspectives	11
Computation of Mostar index for some graph operations	10
The information theory of the helium atom in screened Coulomb potentials	10
Molecular structural characterization of superphenalene and supertriphenylene	10
Analyzing the effects of magnetic and Aharonov‐Bohm (AB) flux fields on the energy spectra and thermal properties of N2, NO, CO and	10
Comparative analysis of information measures of the Dirichlet and Neumann two‐dimensional quantum dots	10
P‐doped g‐C3N4 as an efficient photocatalyst for CO2 conversion into value‐added materials: a joint experimental and theoretical study	10
A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters	10
Theoretical exploration on the vibrational and mechanical properties of M3C2/M3C2T2 MXenes	10
Robustness in ferromagnetic phase stability, half‐metallic behavior and transport properties of cobalt‐based full‐Heuslers compounds: A first principles approach	10
Multidimensional modeling assisted mining of GDB17 chemical database: A search for polymer donors for organic solar cells and machine learning assisted performance prediction	10
First‐principle study of doping effects (Ti, Cu, and Zn) on electrochemical performance of Li2MnO3 cathode materials for lithium‐ion batteries	10
Gas sensing properties of Mg‐doped graphene for H2S, SO2, SOF2, and SO2F2 based on DF	10
Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure	10
Magnetoelectronic properties of ferromagnetic compounds Rb2TaZ6 (Z = Cl, Br) for possible spintronic applications	10
Information and thermodynamic properties of a non‐Hermitian particle ensemble	10
Extremal values of vertex‐degree‐based topological indices of coronoid systems	9
An introduction to analysis of Rényi complexity ratio of quantum states for central potential	9
Turning chemistry into information for heterogeneous catalysis	9
Tailored multilevel approaches in vibrational structure theory: A route to quantum mechanical vibrational spectra for complex systems	9
Uncommonly accurate energies for the general quartic oscillator	9
Localization effect on Rényi complexity of Kratzer potential in the presence of Aharonov‐Bohm field	9
Molecular structure determination of solid carbon dioxide phase IV at high pressures and temperatures based on Møller‐Plesset perturbation theory	9
On entropy measures for molecular structure of remdesivir system and their applications	9
A systematic benchmarking of 31P and 19F NMR chemical shift predictions using different DFT/GIAO methods and applying linear regression to improv	9
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	9
The conformational space of a flexible amino acid at metallic surfaces	9
ADMET and quantitative structure property relationship analysis of anti‐Covid drugs against omicron variant with some degree‐based topological indices	9
Building capacity for undergraduate education and training in computational molecular science: A collaboration between the MERCURY consortium and the Molecular Sciences Software Institute	9
Arsenene, antimonene and bismuthene as anchoring materials for lithium‐sulfur batteries: A computational study	9
Chirality–helicity of cumulenes: A non‐scalar charge density derived perspective	9
Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight	9
Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction	9
Reactions of fullerene C60 with methyl methacrylate radicals: A density functional theory study	9
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study	9
A local similarity transformed equation of motion approach for calculating excited states	8
Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO3: A DFT study	8
Quantum mechanical modeling of Zn‐based spinel oxides: Assessing the structural, vibrational, and electronic properties	8
Electron density and its reduced density gradient in the study of π–π interactions	8
Structural, vibrational, mechanical, and optoelectronic properties of LiBH4 for hydrogen storage and optoelectronic devices: First‐principles study	8
Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields	8
Energy states, oscillator strengths and polarizabilities of many electron atoms confined by an impenetrable spherical cavity	8
Topological index analysis of a class of networks analogous to alicyclic hydrocarbons and their derivatives	8
The effects of strain and charge doping on the electronic properties of graphitic C3N5	8
Computing and comparative analysis of topological invariants of Y‐junction carbon nanotubes	8
Exact solutions of the rigid rotor in the electric field	8
Theoretical examination of covalency in berkelium(IV) carbonate complexes	8
Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory	8
First principles study of layered silicon carbide as anode in lithium ion battery	8
Performance of NO2‐rich multifunctionalized C60 derivatives as new high‐energy‐density nanomaterials	8
Control of chirality, bond flexing and anharmonicity in an electric field	8
Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radical	8
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering	8
Superatomic nature of metal encapsulated dodecahedrane: The case of M@C20H20 (M = Li, Na, Mg+)	8
Eccentricity‐based topological invariants of tightest nonadjacently configured stable pentagonal structure of carbon nanocones	7

Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cells	7
Effects of microstructural tailoring on Na storage performance of graphene	7
An explanation of the unusual strength of the hydrogen bond in small water clusters	7
First‐principles study on the methane adsorption properties by Ti‐modified graphyne	7
Ability ofB12N12fullerene like nano‐cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation	7
New implementation of spin‐orbit coupling calculation on multi‐configuration electron correlation theory	7
Fisher information and density functional theory	7
Microsolvation of Sr2+, Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings	7
Automating the IRC‐Analysis within Eyringpy	7
First‐principles quantum analysis of promising double perovskites Z2SiF6 (Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, stru	7
The catalytic performance of metal‐free defected carbon catalyst towards acetylene hydrochlorination revealed from first‐principles calculation	7
The KOALA program: Wavefunction frozen‐density embedding	7
Theoretical studies on how to tune the π‐hole pnicogen bonds by substitution and cooperative effects	7
Exploring the enhanced performance of Sb2S3/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory appro	7
Optical response of plasma processed quantum dot under the external fields	7
Bethe ansatz of electrons as a mean‐field wavefunction for chemical systems	7
Activity and stability descriptors of Ni based alloy catalysts for dry reforming of methane: A density functional theory study	7
Sustainable packaging of quantum chemistry software with the Nix package manager	7
Structural, electronic, and thermodynamic properties of TiO2/organic clusters: performance of DFTB method with different parameter sets	7
Crámer‐Raocomplexity of the confined two‐dimensional hydrogen	7
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
A theoretical assessment of the structural and electronic features of some retrochalcones	7
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies	7
Open Chemistry, JupyterLab, REST, and quantum chemistry	7
Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method	7
The basics of quantum computing for chemists	7
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: I. Ground state	7
Statistical properties of linear Majorana fermions	7
Density functional theory investigation of structure, stability, and glycerol/hydrogen adsorption on Cu, CuZn, and CuZnO clusters	7
Parameterization and validation of a new force field for Pt(II) complexes of 2‐(4′‐amino‐2′‐hydroxyphenyl)benzothiazole	7
Evaluation of the performances of different atomic charge and nonelectrostatic models in the finite‐difference Poisson–Boltzmann approach	7
Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys Ru2VGexSb1−x (x = 0, 0.5 an	7
A study of two‐dimensional coronene fractal structures with M‐polynomials	6
Density functional theory study of graphene adhesion on WX2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects	6
Designing of cyanobenzene based small molecules with suitable photovoltaic parameters for organic solar cells	6
A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6	6
Effects of 4d transition metals doping on the photocatalytic activities of anatase TiO2 (101) surface	6
Temperature‐dependent electronic properties for 4f states in cerium mononitride	6
A time‐dependent density functional study on optical response in all‐inorganic lead‐halide perovskite nanostructures	6
State‐selective cross sections from ring polymer molecular dynamics	6
The completeness properties of Gaussian‐type orbitals in quantum chemistry	6
Quantum‐phase transitions in 1D Heisenberg spin systems	6
Theoretical investigation of aromaticity and charge transfer in emission process of triarylmethyl radicals as OLED materials	6
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 environments	6
Accurate redox potentials for solvents in Li‐metal batteries and assessment of density functionals	6
IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption	6
Atomic charge distribution functions as a tool to analyze electronic structure of molecular and cluster systems	6
Structural investigation of carbon nanocone through topological coindices	6
Self‐catalytic mechanism of prebiotic reactions: From formamide to purine bases	6
Exponentially correlated Hylleraas‐configuration interaction nonrelativistic energy of the 1S ground state of the helium atom	6
On the study of influence of molecular arrangements and dipole moment on exciton binding energy in solid state	6
Strangely attractive: Collaboration and feedback in the field of molecular magnetism	6
Transition metals doped (3,3) armchair boron nitride nanosheet as dilute magnetic semiconductors materials for the spintronic application	6
Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution	6
Atomistic insights into lithium adsorption and migration on phosphorus‐doped graphene	6
Generalized quantum similarity index: An application to pseudoharmonic oscillator with isospectral potentials in 3D	6
Unusual substituent effects in the Tr···Te triel bond	6
Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye	6
Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions	6
Assessment of scalar relativistic effects on halogen bonding and σ‐hole properties	6
A viewpoint on population analyses	6
Mechanical behavior of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C under high pressure: Ab initio study	6
A DFT study on NHC‐catalyzed [4 + 2] annulation of 2H‐azirines with ketones: Mechanism and selectivity	6
A general penalty method for density‐to‐potential inversion	6
Cooperative effects between triel and halogen bonds in complexes of pyridine derivatives: An opposite effect of the nitrogen oxidation on triel and halogen bonds	6
A new database and benchmark of the bond energies of noble‐gas‐containing molecules	6
First principle investigations of long‐range magnetic exchange interactions via polyacene couplers	6
Theoretical investigation on transformation of Cr(II) to Cr(V) complexes bearing tetra‐N‐heterocyclic carbene and group transfer reactivity	6
Regulating electronic properties of BiOBr to enhance visible light response via 3d transition metals doping: DFT + U calculations	6
CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation	6
Quantum‐chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review	6
Calculation of information entropies for the 1s2 state of helium‐like ions	5
Revisiting (anti)aromaticity and chemical bond in planar BXNX clusters (x = 2‐11)	5
Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzene	5
Toward the design of efficient adsorbents for Hg2+ removal: Molecular and thermodynamic insights	5
Angular distributions and critical minima in the elastic scattering of electrons by atomic copper	5
Theoretical study of 8‐hydroxyquinoline derivatives as potential antennas in lanthanide complexes: Photophysical properties and elucidation of energy transfer pathways	5
Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study	5
Controllable fast light in quantum dot molecules assisted hybrid optomechanical system	5
Splitting dioxygen over distant binuclear transition metal cationic sites in zeolites. Effect of the transition metal cation	5
Carbon nanotube‐based titanium‐ and zirconium‐doped [M–N4] type ORR catalysts. First principle study	5
Numerical solution of Schrodinger equation for rotating Morse potential using matrix methods with Fourier sine basis and optimization using variational Monte‐Carlo approach	5
Comment on: Uncommonly accurate energies for the general quartic oscillator	5
Insight into incident photon to current conversion efficiency in chlorophylls	5
The electronic states and vibronic absorption spectrum of berberine in aqueous solution	5
The influence of cations on the dipole moments of neighboring polar molecules	5
N2 electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study	5
Iterative quantum phase estimation with variationally prepared reference state	5
Study of non‐adiabatic interactions among low‐lying electronic states of HeH2+ with its implication in its dissociation into various species	5
Theoretical investigation of an acid catalyst for viable release of H2 from BN nanotubes: A local pair natural orbital coupled cluster approach	5
Theoretical investigation on the mechanism and enantioselectivity of organocatalytic asymmetric Povarov reactions of anilines and aldehydes	5
An algorithm to correct for the CASSCF active space in multiscale QM/MM calculations based on geometry ensembles	5
Quantitative structure–property relationship for the critical temperature of saturated monobasic ketones, aldehydes, and ethers with molecular descriptors	5
Identification of decomposition reactions for HMDSO organosilicon using quantum chemical calculations	5
Incorporating dynamic correlation into the variational determination method of the second‐order reduced density matrix in the doubly occupied configuration interaction space	5