Zobrazeno 1 - 10
of 265
pro vyhledávání: '"Paul L. A. Popelier"'
Publikováno v:
ACS Omega, Vol 8, Iss 38, Pp 34844-34851 (2023)
Externí odkaz:
https://doaj.org/article/969494daf9404c7f985c31d02a990caf
Publikováno v:
Molecules, Vol 29, Iss 5, p 1043 (2024)
The interaction energies of two series of molecular balances (1-X with X = H, Me, OMe, NMe2 and 2-Y with Y = H, CN, NO2, OMe, NMe2) designed to probe carbonyl…carbonyl interactions were analysed at the B3LYP/6-311++G(d,p)-D3 level of theory using t
Externí odkaz:
https://doaj.org/article/a7c407d456a6466e9fc77c412680b0ba
Publikováno v:
AIP Advances, Vol 13, Iss 9, Pp 095202-095202-21 (2023)
FFLUX is a novel machine-learnt force field using pre-trained Gaussian process regression (GPR) models to predict energies and multipole moments of quantum atoms in molecular dynamic simulations. At the heart of FFLUX lies the program FEREBUS, a Fort
Externí odkaz:
https://doaj.org/article/b77219b62cc04b70bc46021aed4cbece
Publikováno v:
Pharmaceuticals, Vol 15, Iss 10, p 1237 (2022)
The interaction of the thumb site II of the NS5B protein of hepatitis C virus and a pair of drug candidates was studied using a topological energy decomposition method called interacting quantum atoms (IQA). The atomic energies were then processed by
Externí odkaz:
https://doaj.org/article/0d6c9a4c55c1449ba3c6f657ad690781
Publikováno v:
Molecules, Vol 27, Iss 15, p 5003 (2022)
The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight wit
Externí odkaz:
https://doaj.org/article/f6b1b70204c44ad299dc245a279497c8
Publikováno v:
ACS Omega, Vol 3, Iss 4, Pp 3835-3850 (2018)
Externí odkaz:
https://doaj.org/article/77252c65de4c4e59be7138c58dadd70b
Publikováno v:
Molecules, Vol 26, Iss 4, p 1048 (2021)
The prediction of the aqueous pKa of carbon acids by Quantitative Structure Property Relationship or cheminformatics-based methods is a rather arduous problem. Primarily, there are insufficient high-quality experimental data points measured in homoge
Externí odkaz:
https://doaj.org/article/f511b899d1a94a69838f498397102628
Publikováno v:
Molecules, Vol 25, Iss 11, p 2674 (2020)
Energy profiles of seven halogen-bonded complexes were analysed with the topological energy partitioning called Interacting Quantum Atoms (IQA) at MP4(SDQ)/6–31 + G(2d,2p) level of theory. Explicit interatomic electron correlation energies are incl
Externí odkaz:
https://doaj.org/article/78a1b42ea3f3492b819ed243b087d014
Autor:
Matthew J. Burn, Paul L. A. Popelier
Publikováno v:
Digital Discovery. 2:152-164
FEREBUS is a highly optimised Gaussian process regression (GPR) engine, which provides both model and optimiser flexibility to produce tailored models designed for domain specific applications.
Publikováno v:
Ríos-Gutiérrez, M, Falcioni, F, Domingo, L R & Popelier, P L A 2023, ' A combined BET and IQA–REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions ', Physical Chemistry Chemical Physics, vol. 25, no. 15, pp. 10853-10865 . https://doi.org/10.1039/D3CP00329A
A combined Bonding Evolution Theory (BET) and Interacting Quantum Atoms-Relative Energy Gradient (IQA-REG) study is carried out on a non-polar zw-type [3+2] cycloaddition (32CA) reaction. BET is the joint use of Catastrophe Theory and the topology of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4fef900019f01d4d9eb3549433bbd278
http://www.scopus.com/inward/record.url?scp=85152096857&partnerID=8YFLogxK
http://www.scopus.com/inward/record.url?scp=85152096857&partnerID=8YFLogxK