Results 1 to 10 of about 1,066 (78)

Ab Initio Accuracy Neural Network Potential for Drug-Like Molecules [PDF]

Research
The advent of machine learning (ML) in computational chemistry heralds a transformative approach to one of the quintessential challenges in computer-aided drug design (CADD): the accurate and cost-effective calculation of atomic interactions.
Manyi Yang, Duo Zhang, Xinyan Wang, BoWen Li, Linfeng Zhang, Weinan E, Tong Zhu, Han Wang   +7 more
doaj   +2 more sources

Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential

npj Computational Materials, 2023
The prediction of atomistic fracture mechanisms in body-centred cubic (bcc) iron is essential for understanding its semi-brittle nature. Existing atomistic simulations of the crack-tip under mode-I loading based on empirical interatomic potentials yield ...
Lei Zhang, Gábor Csányi, Erik van der Giessen, Francesco Maresca   +3 more
doaj   +1 more source

Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment

مجلة بغداد للعلوم, 2008
The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical
Baghdad Science Journal
doaj   +1 more source

Development and application of semi-empirical interatomic potentials to study interface faceting and fracture

, 2022
Interfaces have a strong impact on the properties of materials. Multi- (mc-) and poly-crystalline Silicon is a prototype system that demonstrates the importance of interfaces, such as grain boundaries (GBs), on the materials electronic properties as well their technological implications.
openaire   +2 more sources

Semi-empirical interatomic potentials: recent advances and challenges [PDF]

Modelling and Simulation in Materials Science and Engineering, 2015
openaire   +1 more source

Semi-empirical and machine learned interatomic interaction potentials for zirconium: training, validation and application

The accuracy of interatomic interaction potentials--also known as force fields--is the main factor determining the physical soundness of molecular dynamics simulations and kinetic Monte Carlo simulations. Zirconium (Zr) is widely utilized in structural components of CANDU nuclear reactors.
openaire   +1 more source

AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry. [PDF]

Angew Chem Int Ed Engl
Kalita B, Zubatyuk R, Anstine DM, Bergeler M, Settels V, Stork C, Spicher S, Isayev O.   +7 more
europepmc   +1 more source

ASH: A Multi-Scale, Multi-Theory Modeling Program. [PDF]

J Comput Chem
Bjornsson R.
europepmc   +1 more source

A Molecular "Thermometer" for Measuring Effective Non-Local Exchange. [PDF]

J Comput Chem
Grimme S, Müller M, Froitzheim T, Hansen A.   +3 more
europepmc   +1 more source

Machine learning potentials accurately reproduce vibrational dynamics in complex environments. [PDF]

J Chem Phys
Starkey CB, Mondal S, Baiz CR.
europepmc   +1 more source