Zobrazeno 1 - 10
of 73
pro vyhledávání: '"Raymond J. Bemish"'
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:
Sugata, Goswami, Juan Carlos, San Vicente Veliz, Meenu, Upadhyay, Raymond J, Bemish, Markus, Meuwly
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(38)
The dynamics of the C(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::2bc848e60b1246046a754b0835736ce9
https://pubmed.ncbi.nlm.nih.gov/36165004
https://pubmed.ncbi.nlm.nih.gov/36165004
Publikováno v:
Physical Chemistry Chemical Physics. 23:11251-11263
Thermal rates for the C(3P) + O2(3Σg−) ↔ CO(1Σ+)+ O(1D)/O(3P) reaction are investigated over a wide temperature range based on quasi classical trajectory (QCT) simulations on 3-dimensional, reactive potential energy surfaces (PESs) for the 1A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::baf14e36806f73f1d25e921d3e87ce89
https://doi.org/10.1039/d1cp01101d
https://doi.org/10.1039/d1cp01101d
Publikováno v:
The Journal of Physical Chemistry A. 124:6255-6269
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state species need to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::befa1b503ebdbf3fc4534353ab414c96
https://doi.org/10.1021/acs.jpca.0c01870
https://doi.org/10.1021/acs.jpca.0c01870
Publikováno v:
Journal of Fluid Mechanics. 928
Orthogonal time-of-flight mass spectrometry has been used to characterize the kinetic energy and charged species distributions from an in vacuo electrospray ion source for four different ionic liquids at volumetric flow rates between 0.3 and 3.3 nano
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f748aad6e349d16e78592726e37bcf3b
https://doi.org/10.1017/jfm.2021.783
https://doi.org/10.1017/jfm.2021.783
Publikováno v:
Physical Chemistry Chemical Physics. 22:7268-7282
Emission excitation cross sections are recorded for collisions between Xe2+ + O2 and O+ + Xe over a collision energy range of approximately 2 to 900 eV in the center-of-mass (Ecm) frame. Emissive products of the O+ + Xe reaction are examined in the 7
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78ed64a0c61db2ffbd5813906aaae1ff
https://doi.org/10.1039/c9cp05314j
https://doi.org/10.1039/c9cp05314j
Publikováno v:
Physical Chemistry Chemical Physics. 22:18488-18498
Accurate potential energy surfaces (PESs) have been determined for the 3A' and 3A'' states of N2O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q) and the augmented Dunnin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::181117225732829d5b9a7716c30b67a5
https://doi.org/10.1039/d0cp02509g
https://doi.org/10.1039/d0cp02509g
Autor:
Juan Carlos, San Vicente Veliz, Debasish, Koner, Max, Schwilk, Raymond J, Bemish, Markus, Meuwly
Publikováno v:
Physical Chemistry Chemical Physics
Thermal rates for the C(3P) + O2(3Σg−) ↔ CO(1Σ+)+ O(1D)/O(3P) reaction are investigated over a wide temperature range based on quasi classical trajectory (QCT) simulations on 3-dimensional, reactive potential energy surfaces (PESs) for the 1A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7172cd243c8d23c907d3f76dd915db80
https://pubmed.ncbi.nlm.nih.gov/33949507
https://pubmed.ncbi.nlm.nih.gov/33949507
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(33)
Accurate potential energy surfaces (PESs) have been determined for the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9cebd9942a5f368ab92d405b38b8107e
https://pubmed.ncbi.nlm.nih.gov/32779667
https://pubmed.ncbi.nlm.nih.gov/32779667
Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions
Autor:
Markus Meuwly, Narendra Singh, Silvan Käser, Julian Arnold, Raymond J. Bemish, Debasish Koner
Publikováno v:
The journal of physical chemistry. A. 124(35)
Machine learning based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested. The models are based on function-, kernel-, and grid-based representat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f08b5929adf65ba207782d376479d6cb
https://pubmed.ncbi.nlm.nih.gov/32700534
https://pubmed.ncbi.nlm.nih.gov/32700534