Zobrazeno 1 - 10
of 44
pro vyhledávání: '"Bryant, Kim"'
Autor:
Hyuncheol Bryant Kim
Publikováno v:
Epidemiology and Health, Vol 43 (2021)
Externí odkaz:
https://doaj.org/article/43a5f364d8a240ab9d0e982cab3c69cd
Publikováno v:
Physical Chemistry Chemical Physics. 24:25134-25143
In this machine-learning-facilitated method, Gaussian process regression (GPR) is used to predict energy and force corrections for a semiempirical QM/MM level to match with ab initio QM/MM results during MD-based free energy simulations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c92e6b6c9f55ae5a7b42354233e1af4d
https://doi.org/10.1039/d2cp02820d
https://doi.org/10.1039/d2cp02820d
Publikováno v:
SSRN Electronic Journal.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c316bd397b63009697d1ada19a1e314
https://doi.org/10.2139/ssrn.4404558
https://doi.org/10.2139/ssrn.4404558
Publikováno v:
J Chem Theory Comput
A major shortcoming of semiempirical (SE) molecular orbital methods is their severe underestimation of molecular polarizability compared with experimental and ab initio (AI) benchmark data. In a combined quantum mechanical and molecular mechanical (Q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da95649a3409d3420b192e352e2841ca
https://doi.org/10.1021/acs.jctc.1c00567
https://doi.org/10.1021/acs.jctc.1c00567
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(41)
In combined quantum mechanical and molecular mechanical (QM/MM) free energy simulations, how to synthesize the accuracy of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9e3b3e3185c1809e877f6b13f0c08bf1
https://pubmed.ncbi.nlm.nih.gov/36222412
https://pubmed.ncbi.nlm.nih.gov/36222412
Autor:
Ryan Snyder, Bryant Kim, Yihan Shao, Pedro Ojeda-May, Mellisa M. Hege, Seth Keeton, Jingzhi Pu, Mulpuri Nagaraju, Yan Zhou
Publikováno v:
J Chem Theory Comput
First-principles determination of free energy profiles for condensed-phase chemical reactions is hampered by the daunting costs associated with configurational sampling on ab initio quantum mechanical/molecular mechanical (AI/MM) potential energy sur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::071b95c01f007d4c029ff25209fa3a2e
https://doi.org/10.1021/acs.jctc.1c00245
https://doi.org/10.1021/acs.jctc.1c00245
Publikováno v:
Review of Economics & Statistics. Dec2020, Vol. 102 Issue 5, preceding p839-851. 46p.
Publikováno v:
The Review of Economics and Statistics. 102:839-851
We study how career and wage incentives affect labor productivity through self-selection and incentive effect channels using a two-stage field experiment in Malawi. First, recent secondary school graduates were hired with either career or wage incent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a445604f0f63e8f73b5b2449e6b6c67
https://doi.org/10.1162/rest_a_00854
https://doi.org/10.1162/rest_a_00854
Publikováno v:
SSRN Electronic Journal.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43c74db062a99a98596a5e53dda2430c
https://doi.org/10.2139/ssrn.4259292
https://doi.org/10.2139/ssrn.4259292
Publikováno v:
SSRN Electronic Journal.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::441c55f8d1f86c7595d2f6e0a6da38ef
https://doi.org/10.2139/ssrn.4089898
https://doi.org/10.2139/ssrn.4089898