Zobrazeno 1 - 10
of 25 237
pro vyhledávání: '"POTENTIAL-ENERGY SURFACE"'
Autor:
Tien V. Pham
Publikováno v:
Physchem, Vol 4, Iss 2, Pp 146-156 (2024)
In this study, the mechanism of the reaction between 4-methyl aniline and hydroxyl free radicals was computed using the M06-2X and CCSD(T) methods, along with the 6-311++G(3df,2p) basis set. The kinetics of the reaction were calculated utilizing the
Externí odkaz:
https://doaj.org/article/4cb13056e435427f91430ac1d623531e
Publikováno v:
Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100033- (2024)
The effect of noise in the input data for learning potential energy surfaces (PESs) based on neural networks for chemical applications is assessed. Noise in energies and forces can result from aleatoric and epistemic errors in the quantum chemical re
Externí odkaz:
https://doaj.org/article/fb179b99a67144dc983db1ab4a139b44
Autor:
Apurba Nandi, Péter R. Nagy
Publikováno v:
Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100036- (2024)
Developing full-dimensional machine-learned potentials with the current “gold-standard” coupled-cluster (CC) level is challenging for medium-sized molecules due to the high computational cost. Consequently, researchers are often bound to use lowe
Externí odkaz:
https://doaj.org/article/306e26ff9b644f2c93b418e7cae8b173
Publikováno v:
Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100046- (2024)
The interaction between water and graphene is important for understanding the thermodynamic and kinetic properties of water on hydrophobic surfaces. In this study, we constructed a high-dimensional potential energy surface (PES) for the water-graphen
Externí odkaz:
https://doaj.org/article/d3d04deb4a51434ca2d05f7360f772f1
Publikováno v:
Molecules, Vol 29, Iss 20, p 4871 (2024)
The collisions between Na atoms and H2 molecules are of great significance in the field of chemical reaction dynamics, but the corresponding dynamics results of ground-state reactions have not been reported experimentally or theoretically. Herein, a
Externí odkaz:
https://doaj.org/article/4377a2114454404293b08d13ffd7a67d
Publikováno v:
Molecules, Vol 29, Iss 20, p 4933 (2024)
Three-body recombination reactions, in which two particles form a bound state while a third one bounces off after the collision, play significant roles in many fields, such as cold and ultracold chemistry, astrochemistry, atmospheric physics, and pla
Externí odkaz:
https://doaj.org/article/e81d3d34ddbe44efadc695e97c4fa2ff
Publikováno v:
International Journal of Molecular Sciences, Vol 25, Iss 15, p 8530 (2024)
In this work, we propose a multi-level protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged Elastic Band (NEB) method driven by a cheap electroni
Externí odkaz:
https://doaj.org/article/a126ff0cc6b64c02a095ee2ffbbdd1c5
Publikováno v:
Molecules, Vol 29, Iss 14, p 3436 (2024)
Chemical reactions between Be+ ions and H2 molecules have significance in the fields of ultracold chemistry and astrophysics, but the corresponding dynamics studies on the ground-state reaction have not been reported because of the lack of a global p
Externí odkaz:
https://doaj.org/article/3269998f3e7e49cba6d61dd9f1dcafee
Publikováno v:
Artificial Intelligence Chemistry, Vol 1, Iss 2, Pp 100008- (2023)
Machine learning (ML) techniques are already widely and increasingly used in diverse applications in science and technology, including computational chemistry. Specifically in computational chemistry, neural networks (NN) and kernel methods such as G
Externí odkaz:
https://doaj.org/article/884d25d534b744218733a60d370b30a6
Autor:
R. Biswas, F.A. Gianturco, K. Giri, L. González-Sánchez, U. Lourderaj, N. Sathyamurthy, E. Yurtsever
Publikováno v:
Artificial Intelligence Chemistry, Vol 1, Iss 2, Pp 100017- (2023)
Artificial neural networks (ANN) have been shown for the last several years to be a versatile tool for fitting ab initio potential energy surfaces. We have demonstrated recently how a 60-neuron ANN could successfully fit a four-dimensional ab initio
Externí odkaz:
https://doaj.org/article/5827df852f414f5395b9f6c55ba95c29