Zobrazeno 1 - 10
of 40
pro vyhledávání: '"Thomas A. Manz"'
Publikováno v:
ACS Omega, Vol 3, Iss 12, Pp 16858-16865 (2018)
Externí odkaz:
https://doaj.org/article/91b1b6d8f0344ba985fd8a79eb492f89
Autor:
Thomas A. Manz
Publikováno v:
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ISBN: 9780124095472
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f164e5b5a5bc5946daadeaafe0030849
https://doi.org/10.1016/b978-0-12-821978-2.00072-6
https://doi.org/10.1016/b978-0-12-821978-2.00072-6
Autor:
Thomas A. Manz
Publikováno v:
RSC Advances. 10:44121-44148
This article studies two kinds of information extracted from statistical correlations between methods for assigning net atomic charges (NACs) in molecules. First, relative charge transfer magnitudes are quantified by performing instant least squares
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0fa69250c8de8009a5594ad79b6d899
https://doi.org/10.1039/d0ra06392d
https://doi.org/10.1039/d0ra06392d
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so precise d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7526925658fac1f39f2f2bc1205e27b
http://arxiv.org/abs/2107.06044
http://arxiv.org/abs/2107.06044
Publikováno v:
RSC Advances. 9:19297-19324
Polarizabilities and London dispersion forces are important to many chemical processes. Force fields for classical atomistic simulations can be constructed using atom-in-material polarizabilities and Cn (n = 6, 8, 9, 10…) dispersion coefficients. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a5e27001b75a4b07739858d91f8d0487
https://doi.org/10.1039/c9ra03003d
https://doi.org/10.1039/c9ra03003d
Autor:
Thomas A. Manz, Taoyi Chen
Publikováno v:
RSC advances. 10(45)
Databases of experimentally-derived metal–organic framework (MOF) crystal structures are useful for large-scale computational screening to identify which MOFs are best-suited for particular applications. However, these crystal structures must be cl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6474a587054efa06cb66e99b525ceb3b
https://pubmed.ncbi.nlm.nih.gov/35515793
https://pubmed.ncbi.nlm.nih.gov/35515793
Autor:
Thomas A. Manz, Nidia Gabaldon Limas
Publikováno v:
RSC Advances. 12:14384-14384
Correction for ‘Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology’ by Thomas A. Manz et al., RSC Adv., 2016, 6, 47771–47801, https://doi.org/10.1039/C6RA04656H.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a28f16f267fc3c42ae87d369b6c8e98
https://doi.org/10.1039/d2ra90050e
https://doi.org/10.1039/d2ra90050e
Autor:
Thomas A. Manz
Publikováno v:
RSC Adv.. 7:45552-45581
Developing a comprehensive method to compute bond orders is a problem that has eluded chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a computationally efficient method solving this problem is introduced and demonstrat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52dc02ba5107e8821daf198e120fdba8
https://doi.org/10.1039/c7ra07400j
https://doi.org/10.1039/c7ra07400j
Autor:
Taoyi Chen, Thomas A. Manz
Publikováno v:
RSC advances. 9(63)
A host of important performance properties for metal–organic frameworks (MOFs) and other complex materials can be calculated by modeling statistical ensembles. The principle challenge is to develop accurate and computationally efficient interaction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d92b16e158754936dedd30b6f9922aa
https://pubmed.ncbi.nlm.nih.gov/35539031
https://pubmed.ncbi.nlm.nih.gov/35539031
Autor:
Thomas A. Manz, Taoyi Chen
Publikováno v:
RSC advances. 9(57)
We present two algorithms to compute system-specific polarizabilities and dispersion coefficients such that required memory and computational time scale linearly with increasing number of atoms in the unit cell for large systems. The first algorithm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b05e447d32c08c3e0d94724526cee9e8
https://pubmed.ncbi.nlm.nih.gov/35529131
https://pubmed.ncbi.nlm.nih.gov/35529131