Leslie Vogt-Maranto
Leslie Vogt-Maranto
Department of Chemistry (Tuckerman), New York University
Verifierad e-postadress på nyu.edu
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
21252015
The Harvard Clean Energy Project: large-scale computational screening and design of organic photovoltaics on the World Community Grid
J Hachmann, R Olivares-Amaya, S Atahan-Evrenk, C Amador-Bedolla, ...
The Journal of Physical Chemistry Letters 2 (17), 2241-2251, 2011
4912011
Bypassing the Kohn-Sham equations with machine learning
F Brockherde, L Vogt, L Li, ME Tuckerman, K Burke, KR Müller
Nature communications 8 (1), 1-10, 2017
4022017
Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics
R Olivares-Amaya, C Amador-Bedolla, J Hachmann, S Atahan-Evrenk, ...
Energy & Environmental Science 4 (12), 4849-4861, 2011
1582011
Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units
L Vogt, R Olivares-Amaya, S Kermes, Y Shao, C Amador-Bedolla, ...
The Journal of Physical Chemistry A 112 (10), 2049-2057, 2008
1562008
S0-State Model of the Oxygen-Evolving Complex of Photosystem II
R Pal, CFA Negre, L Vogt, R Pokhrel, MZ Ertem, GW Brudvig, VS Batista
Biochemistry 52 (44), 7703-7706, 2013
972013
Accelerating correlated quantum chemistry calculations using graphical processing units and a mixed precision matrix multiplication library
R Olivares-Amaya, MA Watson, RG Edgar, L Vogt, Y Shao, ...
Journal of chemical theory and computation 6 (1), 135-144, 2010
922010
Oxygen-evolving complex of Photosystem II: an analysis of second-shell residues and hydrogen-bonding networks
L Vogt, DJ Vinyard, S Khan, GW Brudvig
Current Opinion in Chemical Biology 25, 152-158, 2015
872015
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
AG Shtukenberg, Q Zhu, DJ Carter, L Vogt, J Hoja, E Schneider, H Song, ...
Chemical science 8 (7), 4926-4940, 2017
682017
Automated compound classification for ambient aerosol sample separations using comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry
L Vogt, T Gröger, R Zimmermann
Journal of Chromatography A 1150 (1-2), 2-12, 2007
662007
Engineering directed excitonic energy transfer
A Perdomo, L Vogt, A Najmaie, A Aspuru-Guzik
Applied Physics Letters 96 (9), 093114, 2010
422010
Proton-coupled electron transfer during the S-state transitions of the oxygen-evolving complex of photosystem II
M Amin, L Vogt, W Szejgis, S Vassiliev, GW Brudvig, D Bruce, MR Gunner
The Journal of Physical Chemistry B 119 (24), 7366-7377, 2015
412015
Using Computer Modeling to Predict and Optimize Separations for Comprehensive 2-Dimensional Gas Chromatography
FL Dorman, PD Schettler, LA Vogt, JW Cochran
402008
Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II
M Amin, L Vogt, S Vassiliev, I Rivalta, MM Sultan, D Bruce, GW Brudvig, ...
The Journal of Physical Chemistry B 117 (20), 6217-6226, 2013
392013
Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital
W Ding, CFA Negre, L Vogt, VS Batista
Journal of Chemical Theory and Computation 10 (8), 3393-3400, 2014
362014
Examination of pigments on Thai manuscripts: the first identification of copper citrate
K Eremin, J Stenger, JF Huang, A Aspuru‐Guzik, T Betley, L Vogt, I Kassal, ...
Journal of Raman Spectroscopy 39 (8), 1057-1065, 2008
362008
Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics
E Schneider, L Vogt, ME Tuckerman
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
332016
Isostructural Cocrystals of 1, 3, 5-Trinitrobenzene Assembled by Halogen Bonding
JC Bennion, L Vogt, ME Tuckerman, AJ Matzger
Crystal Growth & Design 16 (8), 4688-4693, 2016
332016
Computational Insights on Crystal Structures of the Oxygen-Evolving Complex of Photosystem II with Either Ca2+ or Ca2+ Substituted by Sr2+
L Vogt, MZ Ertem, R Pal, GW Brudvig, VS Batista
Biochemistry 54 (3), 820-825, 2015
292015
High-Conductance Conformers in Histograms of Single-Molecule Current–Voltage Characteristics
W Ding, CFA Negre, L Vogt, VS Batista
The Journal of Physical Chemistry C 118 (16), 8316-8321, 2014
122014
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