ติดตาม
Thomas Manz
Thomas Manz
New Mexico State University, Department of Chemical & Materials Engineering
ยืนยันอีเมลแล้วที่ nmsu.edu - หน้าแรก
ชื่อ
อ้างโดย
อ้างโดย
ปี
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
TA Manz, NG Limas
RSC advances 6 (53), 47771-47801, 2016
8542016
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
NG Limas, TA Manz
RSC advances 6 (51), 45727-45747, 2016
4862016
Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic materials
TA Manz, DS Sholl
Journal of Chemical Theory and Computation 6 (8), 2455-2468, 2010
4812010
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
TA Manz
RSC advances 7 (72), 45552-45581, 2017
4402017
Improved atoms-in-molecule charge partitioning functional for simultaneously reproducing the electrostatic potential and chemical states in periodic and nonperiodic materials
TA Manz, DS Sholl
Journal of chemical theory and computation 8 (8), 2844-2867, 2012
3492012
Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
NG Limas, TA Manz
RSC advances 8 (5), 2678-2707, 2018
2072018
Accurate treatment of electrostatics during molecular adsorption in nanoporous crystals without assigning point charges to framework atoms
T Watanabe, TA Manz, DS Sholl
The Journal of Physical Chemistry C 115 (11), 4824-4836, 2011
1292011
Methods for computing accurate atomic spin moments for collinear and noncollinear magnetism in periodic and nonperiodic materials
TA Manz, DS Sholl
Journal of chemical theory and computation 7 (12), 4146-4164, 2011
922011
Structure− Activity Correlation in Titanium Single-Site Olefin Polymerization Catalysts Containing Mixed Cyclopentadienyl/Aryloxide Ligation
TA Manz, K Phomphrai, G Medvedev, BB Krishnamurthy, S Sharma, ...
Journal of the American Chemical Society 129 (13), 3776-3777, 2007
672007
Chargemol program for performing DDEC analysis
TA Manz, NG Limas
See the following: http://ddec. sourceforge. net, 2017
53*2017
Antiphase domain boundaries at the FeO(001) surface
GS Parkinson, TA Manz, Z Novotný, PT Sprunger, RL Kurtz, M Schmid, ...
Physical Review B—Condensed Matter and Materials Physics 85 (19), 195450, 2012
512012
Expanding the scope of density derived electrostatic and chemical charge partitioning to thousands of atoms
LP Lee, NG Limas, DJ Cole, MC Payne, CK Skylaris, TA Manz
Journal of Chemical Theory and Computation 10 (12), 5377-5390, 2014
432014
Identifying misbonded atoms in the 2019 CoRE metal–organic framework database
T Chen, TA Manz
RSC advances 10 (45), 26944-26951, 2020
332020
A collection of forcefield precursors for metal–organic frameworks
T Chen, TA Manz
RSC advances 9 (63), 36492-36507, 2019
312019
Quantitative effects of ion pairing and sterics on chain propagation kinetics for 1-hexene polymerization catalyzed by mixed Cp′/ArO complexes
TA Manz, S Sharma, K Phomphrai, KA Novstrup, AE Fenwick, PE Fanwick, ...
Organometallics 27 (21), 5504-5520, 2008
312008
Effects of electrostatic interactions on gas adsorption and permeability of MOF membranes
I Erucar, TA Manz, S Keskin
Molecular Simulation 40 (7-9), 557-570, 2014
292014
Synthesis, characterization, and computation of catalysts at the center for atomic-level catalyst design
JJ Spivey, KS Krishna, CSSR Kumar, KM Dooley, JC Flake, LH Haber, ...
The Journal of Physical Chemistry C 118 (35), 20043-20069, 2014
272014
Bond orders of the diatomic molecules
T Chen, TA Manz
RSC advances 9 (30), 17072-17092, 2019
262019
Selective Hydrogenation of Butyronitrile Over Promoted Raney® Nickel Catalysts
SN Thomas-Pryor, TA Manz, Z Liu, TA Koch, SK Sengupta, WN Delgass
Catalysis of Organic Reactions 75, 195, 1998
26*1998
New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy
TA Manz, T Chen, DJ Cole, NG Limas, B Fiszbein
RSC advances 9 (34), 19297-19324, 2019
252019
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บทความ 1–20