Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Daniel R, Moberg"'
Autor:
Ahren W. Jasper, Daniel R. Moberg, Yujie Tao, Stephen J. Klippenstein, Raghu Sivaramakrishnan
Publikováno v:
Frontiers in Physics, Vol 10 (2022)
Quasiclassical trajectories (QCT) and newly constructed global potential energy surfaces are used to compute thermal and nonthermal rate constants for the H + HO2 reaction. The thermal QCTs rate constants are up to 50% smaller than transition state t
Externí odkaz:
https://doaj.org/article/317020ce94524cab86f742097a585a58
Publikováno v:
The journal of physical chemistry letters. 12(37)
Potential energy surfaces fit with basis set expansions have been shown to provide accurate representations of electronic energies and have enabled a variety of high-accuracy dynamics, kinetics, and spectroscopy applications. The number of terms in t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d0c11f3842cff4a41e5fb5ae8396b98
https://pubmed.ncbi.nlm.nih.gov/34525799
https://pubmed.ncbi.nlm.nih.gov/34525799
Autor:
Ahren W. Jasper, Daniel R. Moberg
Publikováno v:
Journal of chemical theory and computation. 17(9)
A general strategy is presented for constructing and validating permutationally invariant polynomial (PIP) expansions for chemical systems of any stoichiometry. Demonstrations are made for three categories of gas-phase dynamics and kinetics: collisio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d142f51d4be53fdd342b210ec1b03ce
https://pubmed.ncbi.nlm.nih.gov/34469127
https://pubmed.ncbi.nlm.nih.gov/34469127
Autor:
Udo Buck, Daniel R. Moberg, Thomas Zeuch, Florian Zurheide, Christoph W. Dierking, Francesco Paesani, Valeria Molinero, Daniel Becker, Bernhard Bandow, Arpa Hudait
Publikováno v:
Proceedings of the National Academy of Sciences. 116:24413-24419
Significance How small can a water cluster be and still stabilize ice I, the macroscopic crystal polymorph? What is the nature of coexistence between ice and liquid in small clusters? In this work, we show that the smallest water clusters that can su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d63edc725edaa816110d001a24a1f746
https://doi.org/10.1073/pnas.1914254116
https://doi.org/10.1073/pnas.1914254116
Publikováno v:
The Journal of Physical Chemistry B. 122:10572-10581
We build on results from our previous investigation into ice Ih using a combination of classical many-body molecular dynamics (MB-MD) and normal mode (NM) calculations to obtain molecular-level inf...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60565bda90e96675a9f5c27fe5a87b1d
https://doi.org/10.1021/acs.jpcb.8b08380
https://doi.org/10.1021/acs.jpcb.8b08380
Autor:
Shumei Sun, Francesco Paesani, Daniel R. Moberg, Yuki Nagata, Sho Imoto, Mischa Bonn, Ellen H. G. Backus, Tatsuhiko Ohto, Fujie Tang
Publikováno v:
Physical Review Letters, 123(9):099602. American Physical Society
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78e096d7f8cf554f0ed90aa098b3ed49
https://dare.uva.nl/personal/pure/en/publications/sun-et-al-reply(e60dba15-7f04-4de3-84c3-3d8e19ba2b02).html
https://dare.uva.nl/personal/pure/en/publications/sun-et-al-reply(e60dba15-7f04-4de3-84c3-3d8e19ba2b02).html
Autor:
Daniel R. Moberg, Daniel Becker, Christoph W. Dierking, Florian Zurheide, Bernhard Bandow, Udo Buck, Arpa Hudait, Valeria Molinero, Paesani Lab, Thomas Zeuch
The appearance of ice I in the smallest possible clusters and the nature of its phase coexistence with liquid water could not thus far be unravelled. The experimental and theoretical infrared spectroscopic and free energy results of this work show th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca66c3547422ff0d27e14b35af3da843
https://doi.org/10.26434/chemrxiv.8856053.v1
https://doi.org/10.26434/chemrxiv.8856053.v1
Autor:
Thomas Zeuch, Francesco Paesani, Valeria Molinero, Arpa Hudait, Udo Buck, Bernhard Bandow, Florian Zurheide, Christoph W. Dierking, Daniel Becker, Daniel R. Moberg
The appearance of ice I in the smallest possible clusters and the nature of its phase coexistence with liquid water could not thus far be unravelled. The experimental and theoretical infrared spectroscopic and free energy results of this work show th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5cacf88f13285047858b6844ac8fc371
https://doi.org/10.26434/chemrxiv.8856053
https://doi.org/10.26434/chemrxiv.8856053
Publikováno v:
The Journal of chemical physics. 150(3)
We investigate the structure of water at the interface of three long-chain alcohol monolayers differing in alkyl chain length through molecular dynamics simulations combined with modeling of vibrational sum-frequency generation (vSFG) spectra. The ef
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c846b9e3c650c0d28af887875b5dc4b
https://pubmed.ncbi.nlm.nih.gov/30660151
https://pubmed.ncbi.nlm.nih.gov/30660151
Publikováno v:
The journal of physical chemistry letters. 9(23)
Whether the surface of neat water is "acidic" or "basic" remains an active and controversial field of research. Most of the experimental evidence supporting the preferential adsorption of H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::97939dabe422688adbb7da13af337932
https://pubmed.ncbi.nlm.nih.gov/30407831
https://pubmed.ncbi.nlm.nih.gov/30407831