Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Joseph P. Heindel"'
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-10 (2024)
Abstract In charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in electrospray processes, the thermodynamics for reactive chemistry can be dramatically altered relative to the bulk phase. Here, we provide a theor
Externí odkaz:
https://doaj.org/article/b0b1aedb310947838e18ca4b7a2e1448
Autor:
Jacob M. Finney, Tae Hoon Choi, Rachel M. Huchmala, Joseph P. Heindel, Sotiris S. Xantheas, Kenneth D. Jordan, Anne B. McCoy
Publikováno v:
The Journal of Physical Chemistry Letters. 14:4666-4672
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff6db1c0191f35207840fd4e20b29b52
https://doi.org/10.1021/acs.jpclett.3c00952
https://doi.org/10.1021/acs.jpclett.3c00952
Publikováno v:
Annual Review of Physical Chemistry. 74:337-360
Interaction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by firs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f0fd7b100c0b2b0af9869e3e6b42e9f
https://doi.org/10.1146/annurev-physchem-062422-023532
https://doi.org/10.1146/annurev-physchem-062422-023532
Publikováno v:
The journal of physical chemistry letters. 13(43)
There is accumulating evidence that many chemical reactions are accelerated by several orders of magnitude in micrometer-sized aqueous or organic liquid droplets compared to their corresponding bulk liquid phase. However, the molecular origin of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1dad7526c6d132b811323ca41b73114a
https://pubmed.ncbi.nlm.nih.gov/36264238
https://pubmed.ncbi.nlm.nih.gov/36264238
Publikováno v:
The Journal of chemical physics. 157(9)
We provide a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::41d3f1f49a2bedc656973012d9295d89
https://pubmed.ncbi.nlm.nih.gov/36075713
https://pubmed.ncbi.nlm.nih.gov/36075713
Publikováno v:
The Journal of Physical Chemistry Letters. 12:7574-7582
We present benchmark binding energies of naturally occurring gas molecules CH4, CO2, and H2S in the small cage, namely, the pentagonal dodecahedron (512) (H2O)20, which is one of the constituent cages of the 3 major lattices (structures I, II, and H)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5d6e2664d7b890d4d8e545c95dd18be
https://doi.org/10.1021/acs.jpclett.1c01884
https://doi.org/10.1021/acs.jpclett.1c01884
Autor:
Jagna Witek, Joseph P. Heindel, Xingyi Guan, Itai Leven, Hongxia Hao, Pavithra Naullage, Allen LaCour, Selim Sami, M. F. S. J. Menger, D. Vale Cofer-Shabica, Eric Berquist, Shirin Faraji, Evgeny Epifanovsky, Teresa Head-Gordon
We present a new software package called M-Chem that is designed from scratch in C++ and parallelised on shared-memory multi-core architectures to facilitate efficient molecular simulations. Currently, M-Chem is a fast molecular dynamics (MD) engine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41f852605010334275852288c8810c57
Autor:
Joseph P. Heindel, Sotiris S. Xantheas
Publikováno v:
Journal of chemical theory and computation. 17(12)
We present a protocol for classical and nuclear quantum dynamics, in which the energies and forces are generated by the many-body expansion (MBE), and apply it to water clusters using the TTM2.1-F and MB-Pol interaction potentials at various temperat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::552c4ac6d59bcaa7fae7163d7dc626cc
https://pubmed.ncbi.nlm.nih.gov/34723531
https://pubmed.ncbi.nlm.nih.gov/34723531
Autor:
Ondrej Marsalek, Thomas E. Markland, Joseph P Heindel, Anne B. McCoy, Mark Boyer, Sotiris S. Xantheas
Publikováno v:
The Journal of Physical Chemistry Letters. 10:918-924
The structure of hydrogen bonded networks is intimately intertwined with their dynamics. Despite the incredibly wide range of hydrogen bond strengths encountered in water clusters, ion-water clusters, and liquid water, we demonstrate that the previou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64180b8605292ec9bc738f5cca96e954
https://doi.org/10.1021/acs.jpclett.8b03790
https://doi.org/10.1021/acs.jpclett.8b03790
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(19)
We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing anions and cations at the two opposite ends of the Hofmeister series, viz. the kosmotropes Ca2+ and SO42− and the chaotropes NH4+ and ClO4−, with 9 water molecules t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cfa175cab502e93731200e5f234769cc
https://pubmed.ncbi.nlm.nih.gov/33899854
https://pubmed.ncbi.nlm.nih.gov/33899854