Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Ernesto Martinez-Baez"'
Autor:
Hung M. Le, Sushant Kumar, Nathan May, Ernesto Martinez-Baez, Ravishankar Sundararaman, Bala Krishnamoorthy, Aurora E. Clark
Publikováno v:
Journal of Chemical Theory and Computation. 18:1286-1296
Identifying collective variables (CVs) for chemical reactions is essential to reduce the 3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96d753d1301cb8d69d3eaeee72f1cde7
https://doi.org/10.1021/acs.jctc.1c00983
https://doi.org/10.1021/acs.jctc.1c00983
Autor:
Ernesto Martinez-Baez, Aurora E. Clark, Kevin M. Rosso, Maxime Pouvreau, Carolyn I. Pearce, Gregory K. Schenter, Mateusz Dembowski
Publikováno v:
Inorganic Chemistry. 59:18181-18189
The molecular speciation of aluminum (Al3+) in alkaline solutions is fundamental to its precipitation chemistry within a number of industrial applications that include ore refinement and industrial processing of Al wastes. Under these conditions, Al3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ab8b8fb725b68df34ed6e956bb0d00a
https://doi.org/10.1021/acs.inorgchem.0c02660
https://doi.org/10.1021/acs.inorgchem.0c02660
Autor:
Bala Krishnamoorthy, Aurora E. Clark, Nathan May, Hung M. Le, Ernesto Martinez-Baez, Ravishankar Sundararaman, Sushant Kumar
Identifying collective variables for chemical reactions is essential to reduce the 3$N$ dimensional energy landscape into lower dimensional basins and barriers of interest. However in condensed phase processes, the non-meaningful motions of bulk solv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::275ff9fbce5d894aaa7423b968c8e888
https://doi.org/10.33774/chemrxiv-2021-ln16w
https://doi.org/10.33774/chemrxiv-2021-ln16w
Autor:
Maxime, Pouvreau, Ernesto, Martinez-Baez, Mateusz, Dembowski, Carolyn I, Pearce, Gregory K, Schenter, Kevin M, Rosso, Aurora E, Clark
Publikováno v:
Inorganic chemistry. 59(24)
The molecular speciation of aluminum (Al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::43893605c70a51424215ffd6d42d6618
https://pubmed.ncbi.nlm.nih.gov/33252218
https://pubmed.ncbi.nlm.nih.gov/33252218
Publikováno v:
The Journal of chemical physics. 152(13)
Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::eb7111224b12c6e5a54dc4cd965c0b38
https://pubmed.ncbi.nlm.nih.gov/32268758
https://pubmed.ncbi.nlm.nih.gov/32268758
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(18)
Complex, multicomponent, solutions have often been studied solely through the lens of specific applications of interest. Yet advances to both simulation methodologies (enhanced sampling, etc.) and analysis techniques (network analysis algorithms and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16cb220f8f41f802c50f7e13ad79deee
https://pubmed.ncbi.nlm.nih.gov/32154813
https://pubmed.ncbi.nlm.nih.gov/32154813
Autor:
Aurora E. Clark, Hsiu-Wen Wang, Jianzhi Hu, Miroslaw S. Gruszkiewicz, Xin Zhang, Mateusz Dembowski, Gregory K. Schenter, Calvin H. Delegard, Andrew R. Felmy, Mark E. Bowden, Carolyn I. Pearce, Sue B. Clark, Ernesto Martinez-Baez, Trent R. Graham, Nicholas R. Jaegers, Kevin M. Rosso, Andrew G. Stack
Publikováno v:
Inorganic Chemistry. 57:11864-11873
Aluminum hydroxide (Al(OH)3, gibbsite) dissolution and precipitation processes in alkaline environments play a commanding role in aluminum refining and nuclear waste processing, yet mechanistic aspects underlying sluggish kinetics during crystallizat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d09c0bff914885dfebecad262f396f43
https://doi.org/10.1021/acs.inorgchem.8b00617
https://doi.org/10.1021/acs.inorgchem.8b00617
Autor:
Aurora E. Clark, Jochen Autschbach, Andrew Wildman, Zhu Liu, Ernesto Martinez-Baez, Enrique R. Batista, Ken Newcomb, Michael J. Servis, David A. Dixon, Edward J. Maginn, Torin F. Stetina, Jing Su, Ping Yang, Xiaosong Li
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b891ee263aedb1cb4ae0d198689dc666
https://doi.org/10.1201/9781315114378-5
https://doi.org/10.1201/9781315114378-5
Publikováno v:
The Journal of chemical physics. 150(13)
A reduced set of reaction coordinates is often employed in chemistry to describe the collective change between reactants and products within the context of rare event theories and the exploration of energy landscapes. Yet selecting the proper collect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cb31aa9ab60f1ec86bdefc3d4b098ca
https://pubmed.ncbi.nlm.nih.gov/30954058
https://pubmed.ncbi.nlm.nih.gov/30954058
Publikováno v:
The Journal of Chemical Physics. 152:134303
Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c9f540d0dab6395614cc1fb36c3e535d
https://doi.org/10.1063/1.5144294
https://doi.org/10.1063/1.5144294