Thomas Manz

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David S. ShollOak Ridge National LaboratoryAdresse e-mail validée de ornl.gov
Mahdi Abu-OmarUniversity of California, Santa BarbaraAdresse e-mail validée de chem.ucsb.edu
Kendall T ThomsonPurdue UniversityAdresse e-mail validée de purdue.edu
Khamphee PhomphraiSchool of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and TechnologyAdresse e-mail validée de vistec.ac.th
Taoyi ChenVirginia Polytechnic Institute and State UniversityAdresse e-mail validée de vt.edu
Gareth S. ParkinsonProfessor of Surface Reativity, TU WienAdresse e-mail validée de iap.tuwien.ac.at
Ulrike DieboldTU Wien / Vienna University of TechnologyAdresse e-mail validée de iap.tuwien.ac.at
Daniel J ColeNewcastle UniversityAdresse e-mail validée de ncl.ac.uk
Richard KurtzLouisiana State UniversityAdresse e-mail validée de lsu.edu
Sprunger pt or sprunger p or sprungerAarhus University, Louisiana State University, University of PennsylvaniaAdresse e-mail validée de lsu.edu
SEDA KESKINProfessor of Chemical and Biological Engineering, Koç UniversityAdresse e-mail validée de ku.edu.tr
Ilknur ErucarAssociate Professor, Ozyegin UniversityAdresse e-mail validée de ozyegin.edu.tr
Michael J. JanikProfessor of Chemical Engineering, Pennsylvania State UniversityAdresse e-mail validée de psu.edu
John FlakeChemical Engineering, LSUAdresse e-mail validée de lsu.edu
Susan B. SinnottThe Pennsylvania State University, University ParkAdresse e-mail validée de matse.psu.edu
Challa KumarHarvard UniversityAdresse e-mail validée de fas.harvard.edu
David A. BruceClemson UniversityAdresse e-mail validée de clemson.edu
Ye XuLouisiana State UniversityAdresse e-mail validée de lsu.edu
K.M. DooleyBASF Professor of Chemical Engineering, Louisiana State UniversityAdresse e-mail validée de lsu.edu
Faisal AlamgirGeorgia Institute of TechnologyAdresse e-mail validée de mse.gatech.edu

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Thomas Manz

New Mexico State University, Department of Chemical & Materials Engineering

Adresse e-mail validée de nmsu.edu - Page d'accueil

computational chemistry atom-in-material properties physical interactions space mixing spacetime structure


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology TA Manz, NG Limas RSC advances 6 (53), 47771-47801, 2016	693	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	438	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	402	2016
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders TA Manz RSC advances 7 (72), 45552-45581, 2017	371	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	319	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	150	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	123	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
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
Chargemol program for performing DDEC analysis TA Manz, NG Limas See the following: http://ddec. sourceforge. net, 2017	51*	2017
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	40	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	26	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 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
A collection of forcefield precursors for metal–organic frameworks T Chen, TA Manz RSC advances 9 (63), 36492-36507, 2019	22	2019
Bond orders of the diatomic molecules T Chen, TA Manz RSC advances 9 (30), 17072-17092, 2019	22	2019
Identifying misbonded atoms in the 2019 CoRE metal–organic framework database T Chen, TA Manz RSC advances 10 (45), 26944-26951, 2020	21	2020

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