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Thomas A. Manz, Ph.D.

Affiliations: 
1994-2009 Chemical Engineering Purdue University, West Lafayette, IN, United States 
 2008-2012 Chemical & Biomolecular Engineering Georgia Institute of Technology, Atlanta, GA 
 2012- Chemical & Materials Engineering New Mexico State University, Las Cruces, NM, United States 
Area:
computational chemistry, numerical methods, scientific computing, modeling physical interactions, catalysis
Website:
https://wordpress.nmsu.edu/tmanz/
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Parents

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W. Nicholas Delgass grad student 1994-1998 Purdue
Jorge H. Rodriguez grad student 2002-2002 Purdue (Physics Tree)
James Caruthers grad student 2002-2009 Purdue
 (Quantitative structure activity relationships for olefin polymerization catalyzed by titanium and zirconium complexes with mixed cyclopentadienyl/aryloxide ligation.)
Kendall T. Thomson grad student 2002-2009 Purdue (E-Tree)
 (Quantitative structure activity relationships for olefin polymerization catalyzed by titanium and zirconium complexes with mixed cyclopentadienyl/aryloxide ligation.)
David S. Sholl post-doc 2008-2012 Georgia Tech (Physics Tree)

Children

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Julian Umeh grad student 2018- New Mexico State
Carolina Escobosa grad student 2020- New Mexico State
Bo Yang grad student 2012-2016 New Mexico State
Nidia Gabaldon Limas grad student 2012-2017 New Mexico State
Taoyi Chen grad student 2016-2020 New Mexico State
Chao Dong post-doc 2016-2018 New Mexico State
BETA: Related publications

Publications

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Umeh JC, Manz TA. (2022) Eleven NanoHUB Simulation Tools Using RASPA Software To Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials. Acs Omega. 7: 44470-44484
Manz TA. (2022) Apples to apples comparison of standardized to unstandardized principal component analysis of methods that assign partial atomic charges in molecules. Rsc Advances. 12: 31617-31628
Manz TA, Limas NG. (2022) Correction: Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology. Rsc Advances. 12: 14384
Manz TA. (2020) Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules. Rsc Advances. 10: 44121-44148
Chen T, Manz TA. (2020) Identifying misbonded atoms in the 2019 CoRE metal-organic framework database. Rsc Advances. 10: 26944-26951
Chen T, Manz TA. (2020) Identifying misbonded atoms in the 2019 CoRE metal–organic framework database Rsc Advances. 10: 26944-26951
Chen T, Manz TA. (2019) A collection of forcefield precursors for metal-organic frameworks. Rsc Advances. 9: 36492-36507
Manz TA, Chen T. (2019) New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization. Rsc Advances. 9: 33310-33336
Chen T, Manz TA. (2019) Bond orders of the diatomic molecules. Rsc Advances. 9: 17072-17092
Manz TA, Chen T, Cole DJ, et al. (2019) New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy. Rsc Advances. 9: 19297-19324
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