Computational and Theoretical Chemistry

Papers
(The H4-Index of Computational and Theoretical Chemistry is 33. 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 2021-08-01 to 2025-08-01.)
ArticleCitations
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study101
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery93
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation90
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system88
Polyyne-metal complexes for use in molecular wire applications: A DFT insight71
Editorial Board58
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug54
Editorial Board51
Charge fluctuation of simple substances in 3-dimensional lattices48
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers48
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment47
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values47
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions47
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles46
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode45
Theoretical study on the flash vacuum gas-phase pyrolysis reaction mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous45
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions42
Corrigendum to “The interplay and the formation of σ-hole in the π⋯LiX and pseudo-π⋯LiX (X = F, Cl and CN) lithium bonds involving unsaturated and homocyclic hydrocarbons” [Comput. Theoret. Chem. 118642
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties42
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations41
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF640
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation39
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations39
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems37
A DFT study of structural, electronic, optical, mechanical, thermoelectric, and magnetic properties of Pb-halide perovskites LiPbX3 (X = Cl, Br, and I) for photovoltaic applications37
Editorial Board37
Computational selection of singlet fission colorants36
Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer35
Theoretical study of photovoltaic performances of Ru, Rh and Ir half sandwich complexes containing N,N chelating ligands in Dye-Sensitized Solar Cells (DSSCs). DFT and TD-DFT investigation34
Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP34
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization33
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective33
Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory33
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