| Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology TA Manz, NG Limas RSC advances 6 (53), 47771-47801, 2016 | 727 | 2016 |
| 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 | 444 | 2010 |
| 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 | 422 | 2016 |
| Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders TA Manz RSC advances 7 (72), 45552-45581, 2017 | 387 | 2017 |
| 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 | 325 | 2012 |
| 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 | 165 | 2018 |
| 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 | 124 | 2011 |
| 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 | 88 | 2011 |
| 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 | 65 | 2007 |
| 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 Fe 3 O 4 (001) surface GS Parkinson, TA Manz, Z Novotný, PT Sprunger, RL Kurtz, M Schmid, ... Physical Review B 85 (19), 195450, 2012 | 52 | 2012 |
| 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 | 41 | 2014 |
| 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 | 30 | 2008 |
| 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 | 29 | 2014 |
| 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 | 27 | 2014 |
| 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 |
| A collection of forcefield precursors for metal–organic frameworks T Chen, TA Manz RSC advances 9 (63), 36492-36507, 2019 | 25 | 2019 |
| Identifying misbonded atoms in the 2019 CoRE metal–organic framework database T Chen, TA Manz RSC advances 10 (45), 26944-26951, 2020 | 24 | 2020 |
| Bond orders of the diatomic molecules T Chen, TA Manz RSC advances 9 (30), 17072-17092, 2019 | 23 | 2019 |
| A dimensionless reaction coordinate for quantifying the lateness of transition states TA Manz, DS Sholl Journal of computational chemistry 31 (7), 1528-1541, 2010 | 23 | 2010 |
David S. ShollOak Ridge National Laboratory在 ornl.gov 的电子邮件经过验证
