Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Mitchell C. Groenenboom"'
Autor:
Derek J. Horton, Mitchell C. Groenenboom, Rachel M. Anderson, Steven A. Policastro, John A. Keith, James A. Wollmershauser
Publikováno v:
The Journal of Physical Chemistry C. 124:15171-15179
Titanium alloys, such as Ti-6Al-4V, are used in a variety of applications due to their high strength-to-weight ratio and corrosion resistance. Despite resisting corrosion, Ti-6Al-4V facilitates the...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f694e7d1f0d4d15e2cec2e18f41c1384
https://doi.org/10.1021/acs.jpcc.0c02093
https://doi.org/10.1021/acs.jpcc.0c02093
Publikováno v:
J Phys Chem C Nanomater Interfaces
Adsorbates impact the surface stability and reactivity of metallic electrodes, affecting the corrosion, dissolution, and deposition behavior. Here, we use density functional theory (DFT) and DFT-based Behler-Parrinello neural networks (BPNN) to inves
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1f3c76bb1c8ebf9de669dc8186b2448
https://doi.org/10.1021/acs.jpcc.0c00683
https://doi.org/10.1021/acs.jpcc.0c00683
Autor:
Laisuo Su, Shikhar Krishn Jha, B. Reeja-Jayan, Joseph A. Dura, Priyanka Anand, Mitchell C. Groenenboom, Jamie L. Weaver, John S. Okasinski, Eric D. Rus, Nathan Nakamura
Publikováno v:
ACS applied materialsinterfaces. 13(8)
Electrode-electrolyte interfaces (EEIs) affect the rate capability, cycling stability, and thermal safety of lithium-ion batteries (LIBs). Designing stable EEIs with fast Li+ transport is crucial for developing advanced LIBs. Here, we study Li+ kinet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7667213cd83f482de26d557ea596a835
https://pubmed.ncbi.nlm.nih.gov/33616383
https://pubmed.ncbi.nlm.nih.gov/33616383
Autor:
Kathleen A. Schwarz, Ravishankar Sundararaman, Thomas P. Moffat, John Vinson, Mitchell C. Groenenboom
Publikováno v:
J Phys Chem Lett
Potential-induced changes in charge and surface structure are significant drivers of the reactivity of electrochemical interfaces but are frequently difficult to decouple from the effects of surface solvation. Here, we consider the Cu(100) surface wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54553d65447759ec6bb2538409d0ad73
https://pubmed.ncbi.nlm.nih.gov/33356303
https://pubmed.ncbi.nlm.nih.gov/33356303
Autor:
Steve Policastro, Carlos M. Hangarter, John A. Keith, Derek J. Horton, Rachel M. Anderson, Mitchell C. Groenenboom
Publikováno v:
ECS Transactions. 80:527-539
Reduction reactions, such as oxygen reduction, hydrogen evolution, nitrate reduction, and sulfate reduction, are of interest in atmospheric corrosion because they are more positive than many structural airframe alloy oxidation reactions and can there
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d41219359880607ea8ca72f4930de2e8
https://doi.org/10.1149/08010.0527ecst
https://doi.org/10.1149/08010.0527ecst
Autor:
John A. Keith, Mitchell C. Groenenboom
Publikováno v:
ChemPhysChem. 18:3148-3152
The front cover artwork is provided by the authors. The image shows two very different energy profiles for the same aqueous phase hydride transfer from a hydride donor (BH3OH−) to a CO2 molecule as modeled at 0 K and 300 K. Read the full text of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c321523d365a89662a80201a42bf14a1
https://doi.org/10.1002/cphc.201700608
https://doi.org/10.1002/cphc.201700608
Autor:
Steven A. Policastro, Mitchell C. Groenenboom, Rachel M. Anderson, Yasemin Basdogan, Derek J. Horton, Donald F. Roeper, John A. Keith
Publikováno v:
The Journal of Physical Chemistry C. 121:16825-16830
The oxygen reduction reaction (ORR) is a major factor that drives galvanic corrosion. To better understand how to tune materials to better inhibit catalytic ORR, we have identified an in silico procedure for predicting elemental dopants that would ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6650e40307d169b6be7b56f1b4f62090
https://doi.org/10.1021/acs.jpcc.7b04210
https://doi.org/10.1021/acs.jpcc.7b04210
Autor:
Mitchell C. Groenenboom, Sandip De, Yasemin Basdogan, John A. Keith, Susan B. Rempe, Ethan Henderson
Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum mechanics based cluster-continuum approach for calculating single ion solvation free energies. This approach uses a global optimizat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20d6eb576464ade543fcba9035764d16
https://doi.org/10.26434/chemrxiv.8292362
https://doi.org/10.26434/chemrxiv.8292362
Autor:
F. Dean Toste, Mitchell C. Groenenboom, Kathleen A. Schwarz, James C. Booth, Nathan D. Orloff, Charles A. E. Little, Christian J. Long, Kenneth N. Raymond, Cynthia M. Hong, Angela C. Stelson, Robert G. Bergman
Publikováno v:
Communications Chemistry, Vol 2, Iss 1, Pp 1-10 (2019)
Metal-organic supramolecular cages can act as charged molecular containers that mediate reactions, mimic enzymatic catalysis, and selectively sequester chemicals. The hydration of these cages plays a crucial role in their interactions with other spec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::512952b60de265275af319aa72f6bd8b
https://doi.org/10.1038/s42004-019-0157-9
https://doi.org/10.1038/s42004-019-0157-9
Autor:
Mitchell C. Groenenboom, John A. Keith
Publikováno v:
The Journal of Physical Chemistry B. 120:10797-10807
Studies utilizing continuum solvation methods can sometimes omit critically important solute–solvent interactions, while explicitly sampling full solution phase mechanisms accurately with Born–Oppenheimer molecular dynamics (BOMD) is computationa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc0154a9cd11d85732cbc029a09dcbd5
https://doi.org/10.1021/acs.jpcb.6b07606
https://doi.org/10.1021/acs.jpcb.6b07606