Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Ryan J. DiRisio"'
Publikováno v:
The Journal of Physical Chemistry A. 125:7185-7197
An approach for evaluating spectra from ground state probability amplitudes (GSPA) obtained from diffusion Monte Carlo (DMC) simulations is extended to improve the description of excited state energies and allow for coupling among vibrational excited
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27d2a9d404216de682444b1fde195e0d
https://doi.org/10.1021/acs.jpca.1c05025
https://doi.org/10.1021/acs.jpca.1c05025
Autor:
Fenris Lu, Lixue Cheng, Ryan J. DiRisio, Jacob M. Finney, Mark A. Boyer, Pattarapon Moonkaen, Jiace Sun, Sebastian J. R. Lee, J. Emiliano Deustua, Thomas F. Miller, Anne B. McCoy
A machine-learning based approach for evaluating potential energies for quantum mechanical studies of properties of the ground and excited vibrational states of small molecules is developed. This approach uses the molecular-orbital-based machine lear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::337e83e8e01962ece241f6ee66f0a254
https://resolver.caltech.edu/CaltechAUTHORS:20220721-8916000
https://resolver.caltech.edu/CaltechAUTHORS:20220721-8916000
Autor:
Fenris, Lu, Lixue, Cheng, Ryan J, DiRisio, Jacob M, Finney, Mark A, Boyer, Pattarapon, Moonkaen, Jiace, Sun, Sebastian J R, Lee, J Emiliano, Deustua, Thomas F, Miller, Anne B, McCoy
Publikováno v:
The journal of physical chemistry. A. 126(25)
A machine-learning based approach for evaluating potential energies for quantum mechanical studies of properties of the ground and excited vibrational states of small molecules is developed. This approach uses the molecular-orbital-based machine lear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4c038ffe17aaffd20ddf72fdd8d213c4
https://pubmed.ncbi.nlm.nih.gov/35715227
https://pubmed.ncbi.nlm.nih.gov/35715227
Autor:
Chinh H. Duong, Sayoni Mitra, Mark A. Johnson, Sotiris S. Xantheas, Nan Yang, Ryan J. DiRisio, Thien Khuu, Evangelos Miliordos, Anne B. McCoy
Publikováno v:
The Journal of Physical Chemistry A. 124:10393-10406
Decoding the structural information contained in the interfacial vibrational spectrum of water requires understanding how the spectral signatures of individual water molecules respond to their local hydrogen bonding environments. In this study, we is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7e39053883293909ac8a64e51ef2d634
https://doi.org/10.1021/acs.jpca.0c07795
https://doi.org/10.1021/acs.jpca.0c07795
Publikováno v:
The Journal of Physical Chemistry A. 124:9567-9577
Diffusion Monte Carlo provides an effective and efficient approach for calculating ground state properties of molecular systems based on potential energy surfaces. The approach has been shown to require increasingly large ensembles when intra- and in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::419f718a8a73bbd4c569fee0447cd716
https://doi.org/10.1021/acs.jpca.0c07181
https://doi.org/10.1021/acs.jpca.0c07181
Publikováno v:
WIREs Computational Molecular Science. 12
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c037961d592a7e3a13f92ae58ffdd1dd
https://doi.org/10.1002/wcms.1615
https://doi.org/10.1002/wcms.1615
Publikováno v:
The journal of physical chemistry. A. 125(33)
An approach for evaluating spectra from ground state probability amplitudes (GSPA) obtained from diffusion Monte Carlo (DMC) simulations is extended to improve the description of excited state energies and allow for coupling among vibrational excited
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a62bea78521f95e4003922bd052d5abc
https://pubmed.ncbi.nlm.nih.gov/34433268
https://pubmed.ncbi.nlm.nih.gov/34433268
Autor:
Nan Yang, Joel M. Bowman, Anne B. McCoy, Chinh H. Duong, Ryan J. DiRisio, Mark A. Johnson, Qi Yu
Publikováno v:
The Journal of Physical Chemistry A. 123:7965-7972
The vibrational spectrum of the protonated water trimer, H+(H2O)3, is surprisingly complex, with many strong features in the expected region of the fundamentals associated with two H-bonded OH groups on the H3O+ core ion. Here we follow how the bands
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a76198b275ffad218018cbed6c00080
https://doi.org/10.1021/acs.jpca.9b05576
https://doi.org/10.1021/acs.jpca.9b05576
Publikováno v:
The journal of physical chemistry. A. 125(26)
Diffusion Monte Carlo (DMC) provides a powerful method for understanding the vibrational landscape of molecules that are not well-described by conventional methods. The most computationally demanding step of these calculations is the evaluation of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8ee90e72f943c1786d72df29223d2f0
https://pubmed.ncbi.nlm.nih.gov/34165989
https://pubmed.ncbi.nlm.nih.gov/34165989