Spectrum‐Based Topological Indices and Their QSPR Studies of Nonsteroidal Anti‐Inflammatory Drugs

2024-9-14

Mechanism of Iron‐Catalyzed C—H Alkenylation of Pivalophenone Derivatives With Unsymmetric Internal Alkynes

2024-9-11

Issue Information

2024-9-6

Theoretical Prediction on the Reaction of Dimeric Ca Hydride [(<scp>BDI</scp>)Ca(μ‐H)]₂ With 1,3‐Cyclopentadiene to Produce [(<scp>BDI</scp>)Ca(μ‐<scp>C₅H₅</scp>)]₂: The Decisive Role of Aromatization

2024-9-4

Neighborhood Degree Based Topological Indices of Nanotube via Direct and NM‐Polynomial

2024-9-4

Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods”

2024-8-28

Resistance Distance and Kirchhoff Index of Cayley Graphs on Generalized Quaternion Groups

2024-8-28

Computationally Effective Approach for Studies of Mechanism and Thermodynamics of Heterogeneous Catalytic Processes on Metal Oxides

2024-8-28

Thermomagnetic Models for the Improved Rosen–Morse Oscillator

2024-8-28

Computational Study of Noncovalent Interactions on Addition of Small Molecule Units With Benzenoid Aromatic Rings

2024-8-17

Issue Information

2024-8-16

Optical Response of a Position‐Dependent Optomechanical System With <i>N</i>‐Type Four‐Level Atoms

2024-8-14

Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional <scp>Ba₂ZnAs₂</scp> and <scp>Ba₂ZnSb₂</scp>

2024-8-9

Interaction of H, <scp>H₂</scp>, and <scp>MgH₂</scp> With Graphene and Possible Application to Hydrogen Storage—A Density Functional Computational Investigation

2024-8-9

Unveiling the Structure and Dynamics of Ac³⁺ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations

2024-8-9

Adsorption and Gas Sensing Properties of <scp>h‐BN/WS₂</scp> Heterojunction for Toxic Gases: A <scp>DFT</scp> Study

2024-8-8

Effect of <scp>DFT</scp> Methods and Dispersion Correction Models in <scp>ONIOM</scp> Methodology on the Activation Energy of Butadiene Polymerization on a Neodymium‐Based Ziegler–Natta Catalyst

2024-8-8

Issue Information

2024-8-6

Effect of pressure on the phase stability, elastic anisotropy, and physical properties of <scp>CuZr</scp> structures

2024-8-1

Pharmacoinformatics and quantum chemicals‐based analysis of aromatic molecule decanal as a potent drug against breast cancer

2024-7-31

The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots

2024-7-31

Approximate solutions for diatomic molecules under combined potentials in a global monopole and Aharonov–Bohm flux field

2024-7-31

Theoretical study on the effect of shear deformation on <scp>WSe₂</scp> as a cathode material for calcium ion batteries

2024-7-29

Synergistic adsorption of ethyl xanthate and butyl xanthate on pyrite surfaces: A <scp>DFT</scp> study

2024-7-29

<scp>Quantitative structure‐property relationship</scp> techniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods

2024-7-29

Two‐dimensional ammonia‐linked <scp>COF</scp> structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study

2024-7-29

Aromaticity of tropylium derivatives: When and why might captodative structures be preferred over the isomeric push‐pull structures?

2024-7-25

Differences in carbonyl groups and boron acceptors in <scp>MR</scp>‐<scp>TADF</scp> and full‐color emission merging strategies: A theoretical study

2024-7-23

Hydrogenation of hexene catalyzed by a ruthenium (<scp>II</scp>) complex with <i>N</i>‐heterocyclic carbene ligands

2024-7-23

Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

2024-7-22

Model two states dynamics of photo‐detachment [F‐H‐F]−$$ {}^{-} $$ induced by an optimally designed polychromatic field

2024-7-22

A DFT study to explore structural, elastic, mechanical, phonon, electronic and optical properties of halide perovskites AgXF3(X=Be,Ca)$$ {\mathrm{AgXF}}_3\left(\mathrm{X}=\mathrm{Be},\mathrm{Ca}\right) $$ with PBEsol, TB‐mBJ and SCAN functionals

2024-7-17

Issue Information

2024-7-16

Influence of mono‐ and bi‐vacancy doped alkaline‐earth metals on the optoelectronic properties of monolayer defective state <scp>MoTe₂</scp>: A first‐principles study

2024-7-14

Unveiling the energetic complexity of noncovalent interactions in halogenated dimers

2024-7-11

A quantum chemical investigation of energetic, geometric, mechanistic, and kinetic aspects of multiple proton transfer in cyclic <scp>H₂O</scp>, <scp>H₂S</scp>, and <scp>H₂O</scp>‐<scp>H₂S</scp> clusters

2024-7-5

Issue Information

2024-7-5

Recent mathematical advances in coupled cluster theory

2024-7-5

Computing Molecular Descriptors of Boron Icosahedral sheet

2024-7-5

Integrated quantum chemical calculations, predictive toxicity assessment, absorption, distribution, metabolism, excretion and toxicity profiling and molecular docking analysis to unveil the therapeutic potential of non‐oxovanadium(<scp>IV</scp>) and organotin(<scp>IV</scp>) complexes targeting breast cancer cells

2024-6-24

On the wavefunction cutoff factors of atomic hydrogen confined by an impenetrable spherical cavity

2024-6-24

<scp>Li</scp>‐decorated black phosphorene: A promising platform for gas molecule adsorption

2024-6-23

Exploring charge transfer effects on linear, non‐linear optical, and dye‐sensitized solar cell properties: A <scp>DFT</scp> and <scp>TD‐DFT</scp> investigation of carbazole and aniline‐based dyes

2024-6-23

Effects of Fe and <scp>Li₂MnO₃</scp>‐like domains on structural stability in Co‐free Li‐rich layered oxide cathodes

2024-6-23