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Thomas A. Manz, Ph.D. - Publications

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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49 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Umeh JC, Manz TA. Eleven NanoHUB Simulation Tools Using RASPA Software To Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials. Acs Omega. 7: 44470-44484. PMID 36506140 DOI: 10.1021/acsomega.2c06978  0.751
2022 Manz TA. 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. PMID 36380924 DOI: 10.1039/d2ra06349b  0.311
2022 Manz TA, Limas NG. Correction: Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology. Rsc Advances. 12: 14384. PMID 35703680 DOI: 10.1039/d2ra90050e  0.785
2020 Manz TA. 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. PMID 35517149 DOI: 10.1039/d0ra06392d  0.316
2020 Chen T, Manz TA. Identifying misbonded atoms in the 2019 CoRE metal-organic framework database. Rsc Advances. 10: 26944-26951. PMID 35515793 DOI: 10.1039/d0ra02498h  0.801
2020 Chen T, Manz TA. Identifying misbonded atoms in the 2019 CoRE metal–organic framework database Rsc Advances. 10: 26944-26951. DOI: 10.1039/D0Ra02498H  0.807
2019 Chen T, Manz TA. A collection of forcefield precursors for metal-organic frameworks. Rsc Advances. 9: 36492-36507. PMID 35539031 DOI: 10.1039/c9ra07327b  0.812
2019 Manz TA, Chen T. 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. PMID 35529131 DOI: 10.1039/c9ra01983a  0.785
2019 Chen T, Manz TA. Bond orders of the diatomic molecules. Rsc Advances. 9: 17072-17092. PMID 35519899 DOI: 10.1039/c9ra00974d  0.764
2019 Manz TA, Chen T, Cole DJ, Limas NG, Fiszbein B. New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy. Rsc Advances. 9: 19297-19324. PMID 35519408 DOI: 10.1039/c9ra03003d  0.789
2019 Chen T, Manz TA. A collection of forcefield precursors for metal–organic frameworks Rsc Advances. 9: 36492-36507. DOI: 10.1039/C9Ra07327B  0.797
2019 Manz TA, Chen T, Cole DJ, Limas NG, Fiszbein B. New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy Rsc Advances. 9: 19297-19324. DOI: 10.1039/C9Ra03003D  0.78
2019 Manz TA, Chen T. 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. DOI: 10.1039/C9Ra01983A  0.795
2019 Chen T, Manz TA. Bond orders of the diatomic molecules Rsc Advances. 9: 17072-17092. DOI: 10.1039/C9Ra00974D  0.759
2018 Limas NG, Manz TA. Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more. Rsc Advances. 8: 2678-2707. PMID 35541489 DOI: 10.1039/c7ra11829e  0.808
2018 Dong C, Dickie DA, Maio WA, Manz TA. Synthesis and Characterization of ,'-Bismesityl Phenanthrene-9,10-diimine and Imine-Nitrone. Acs Omega. 3: 16858-16865. PMID 31458311 DOI: 10.1021/acsomega.8b02981  0.4
2018 Limas NG, Manz TA. Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more Rsc Advances. 8: 2678-2707. DOI: 10.1039/C7Ra11829E  0.813
2017 Manz TA. Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders Rsc Adv.. 7: 45552-45581. DOI: 10.1039/C7Ra07400J  0.411
2016 Limas NG, Manz TA. Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials Rsc Advances. 6: 45727-45747. DOI: 10.1039/C6Ra05507A  0.805
2016 Manz TA, Limas NG. Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology Rsc Advances. 6: 47771-47801. DOI: 10.1039/C6Ra04656H  0.803
2016 Yang B, Manz TA. Computationally designed zirconium organometallic catalyst for direct epoxidation of alkenes without allylic H atoms: aromatic linkage eliminates formation of inert octahedral complexes Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-015-1789-1  0.452
2015 Manz TA. Deactivation of Ti and Zr half-metallocene complexes activated with B(C6F5)3: A case study in constructing DFT-based QSARs to predict unimolecular rate constants Rsc Advances. 5: 48246-48254. DOI: 10.1039/C5Ra00546A  0.33
2015 Yang B, Manz TA. Hafnium catalysts for direct alkene epoxidation using molecular oxygen as oxidant Rsc Advances. 5: 12311-12322. DOI: 10.1039/C4Ra11820K  0.352
2014 Lee LP, Limas NG, Cole DJ, Payne MC, Skylaris CK, Manz TA. Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms. Journal of Chemical Theory and Computation. 10: 5377-90. PMID 26583221 DOI: 10.1021/Ct500766V  0.815
2014 Erucar I, Manz TA, Keskin S. Effects of electrostatic interactions on gas adsorption and permeability of MOF membranes Molecular Simulation. 40: 557-570. DOI: 10.1080/08927022.2013.829219  0.481
2014 Manz TA, Yang B. Selective oxidation passing through η3-ozone intermediates: Applications to direct propene epoxidation using molecular oxygen oxidant Rsc Advances. 4: 27755-27774. DOI: 10.1039/C4Ra03729D  0.413
2014 Spivey JJ, Krishna KS, Kumar CSSR, Dooley KM, Flake JC, Haber LH, Xu Y, Janik MJ, Sinnott SB, Cheng YT, Liang T, Sholl DS, Manz TA, Diebold U, Parkinson GS, et al. Synthesis, characterization, and computation of catalysts at the center for atomic-level catalyst design Journal of Physical Chemistry C. 118: 20043-20069. DOI: 10.1021/Jp502556U  0.572
2014 Lee LP, Limas NG, Cole DJ, Payne MC, Skylaris CK, Manz TA. Expanding the scope of density derived electrostatic and chemical charge partitioning to thousands of atoms Journal of Chemical Theory and Computation. 10: 5377-5390. DOI: 10.1021/ct500766v  0.323
2013 Manz TA. Comment on "Extending Hirshfeld-I to bulk and periodic materials". Journal of Computational Chemistry. 34: 418-21. PMID 23212990 DOI: 10.1002/Jcc.23191  0.488
2013 Rettew RE, Cheng S, Sauerbrey M, Manz TA, Sholl DS, Jaye C, Fischer DA, Alamgir FM. Near surface phase transition of solute derived Pt monolayers Topics in Catalysis. 56: 1065-1073. DOI: 10.1007/S11244-013-0071-9  0.516
2012 Manz TA, Sholl DS. Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials. Journal of Chemical Theory and Computation. 8: 2844-67. PMID 26592125 DOI: 10.1021/Ct3002199  0.666
2012 Parkinson GS, Manz TA, Novotný Z, Sprunger PT, Kurtz RL, Schmid M, Sholl DS, Diebold U. Antiphase domain boundaries at the Fe 3O 4(001) surface Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.195450  0.53
2012 Manz TA, Caruthers JM, Sharma S, Phomphrai K, Thomson KT, Nicholas Delgass W, Abu-Omar MM. Structureactivity correlation for relative chain initiation to propagation rates in single-site olefin polymerization catalysis Organometallics. 31: 602-618. DOI: 10.1021/Om200884X  0.708
2012 Manz TA, Sholl DS. Improved atoms-in-molecule charge partitioning functional for simultaneously reproducing the electrostatic potential and chemical states in periodic and nonperiodic materials Journal of Chemical Theory and Computation. 8: 2844-2867. DOI: 10.1021/ct3002199  0.546
2011 Manz TA, Sholl DS. Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials. Journal of Chemical Theory and Computation. 7: 4146-64. PMID 26598359 DOI: 10.1021/Ct200539N  0.585
2011 Watanabe T, Manz TA, Sholl DS. Accurate treatment of electrostatics during molecular adsorption in nanoporous crystals without assigning point charges to framework atoms Journal of Physical Chemistry C. 115: 4824-4836. DOI: 10.1021/Jp201075U  0.565
2011 Manz TA, Sholl DS. Methods for computing accurate atomic spin moments for collinear and noncollinear magnetism in periodic and nonperiodic materials Journal of Chemical Theory and Computation. 7: 4146-4164. DOI: 10.1021/ct200539n  0.523
2011 Manz TA, Sholl DS. Improved methods for assigning point charges, bond orders, and magnetic moments in complex materials 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings.  0.465
2010 Manz TA, Sholl DS. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials. Journal of Chemical Theory and Computation. 6: 2455-68. PMID 26613499 DOI: 10.1021/Ct100125X  0.643
2010 Manz TA, Sholl DS. A dimensionless reaction coordinate for quantifying the lateness of transition states. Journal of Computational Chemistry. 31: 1528-41. PMID 19908292 DOI: 10.1002/Jcc.21440  0.449
2010 Manz TA, Sholl DS. Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic materials Journal of Chemical Theory and Computation. 6: 2455-2468. DOI: 10.1021/ct100125x  0.558
2008 Manz TA, Sharma S, Phomphrai K, Novstrup KA, Fenwick AE, Fanwick PE, Medvedev GA, Abu-Omar MM, Delgass WN, Thomsons KT, Caruthers JM. Quantitative effects of ion pairing and sterics on chain propagation kinetics for 1-hexene polymerization catalyzed by mixed Cp′/ArO complexes Organometallics. 27: 5504-5520. DOI: 10.1021/Om8004993  0.668
2008 Novstrup KA, Medvedev GA, Travia NE, Stanciu C, Switzer JM, Manz TA, Delgass WN, Abu-Omar MM, Caruthers JM. Kinetic modeling of single-site olefin polymerization with multi-response data: Even models with many parameters cannot fit an elephant Aiche Annual Meeting, Conference Proceedings.  0.591
2008 Thomson KT, Manz TA, Caruthers JM, Delgass WN, Phomphrai K, Abu-Omar MM, Sharma S, Medvedev GA, Novstrup KA, Fenwick AE. DFT analysis of the quantitative effects of ion pairing and sterics for 1-hexene polymerization catalyzed by mixed Cp'/ArO complexes Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings.  0.6
2007 Manz TA, Phomphrai K, Medvedev G, Krishnamurthy BB, Sharma S, Haq J, Novstrup KA, Thomson KT, Delgass WN, Caruthers JM, Abu-Omar MM. Structure-activity correlation in titanium single-site olefin polymerization catalysts containing mixed cyclopentadienyl/aryloxide ligation. Journal of the American Chemical Society. 129: 3776-7. PMID 17348648 DOI: 10.1021/Ja0640849  0.751
2005 Manz TA, Fenwick AE, Phomphrai K, Rothwell IP, Thomson KT. The nature of aryloxide and arylsulfide ligand bonding in dimethyltitanium complexes containing cyclopentadienyl ligation. Dalton Transactions (Cambridge, England : 2003). 668-74. PMID 15702176 DOI: 10.1039/B412455C  0.638
2005 Caruthers JM, Delgass WN, Abu-Omar M, Thomson KT, Venkatasubramanian V, Blau GE, Manz TA, Medvedev G, Haq J, Novstrup KA, Phomphrai K, Sharma S, Krishnamurthy BB. Discovery informatics for catalyst design: Single site olefin polymerization catalysts Aiche Annual Meeting, Conference Proceedings. 9761.  0.718
2005 Manz TA, Thomson KT, Caruthers JM, Delgass WN. Olefin polymerization by single-site Ti and Zr aryloxide complexes Aiche Annual Meeting, Conference Proceedings. 10028.  0.722
2005 Manz TA, Thomson KT, Caruthers JM, Nicholas Delgass W, Abu-Omar M. Studies in reaction kinetics, density functional theory, and catalysis Aiche Annual Meeting, Conference Proceedings. 3416.  0.678
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