Profil

Neural Network Atomistic Potential for Pyrophyllite Clay Simulations

A Portable Data Set for Borophene Growth Modeling with Reactive Neural Network Potentials

Theoretical study of the Ca + − He ionic system with spin–orbit coupling

Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties

Conformational preferences of the flexible galactofuranose sugar in gas-phase

On-the-fly investigation of XUV excited large molecular ions using a high harmonic generation light source

Tight Binding and Density Functional Theory of Tailoring Electronic Properties in Al1−xInxN/AlN/GaN High Electron Mobility Transistors (HEMTs)

O -Acetylated sugars in the gas phase: stability, migration, positional isomers and conformation

Insights into theoretical detection of CO2, NO, CO, O2, and O3 gases molecules using Zinc phthalocyanine with peripheral mono and tetra quinoleinoxy substituents: Molecular geometries, Electronic properties, and Vibrational analysis

Controlled ultrafast ππ*-πσ* dynamics in tryptophan-based peptides with tailored micro-environment

Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping

Non long‐range corrected density functionals incorrectly describe the intensity of the C-H stretching band in polycyclic aromatic hydrocarbons

Spectroscopic characterization and binding interaction of heavy metal onto the surface receptor of the azobenzene: DFT and experimental approach

Blue Highly Fluorescent Boranil Derived From Anil Ligand: Synthesis, Characterization, Experimental and Theoretical Evaluation of Solvent Effect on Structures and Photophysical Properties

Combining Quantum Mechanics and Machine-Learning Calculations for Anharmonic Corrections to Vibrational Frequencies