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Manuel Sparta
Manuel Sparta
PostDoc at MPI for Chemical Energy Conversion, Mülheim an der Ruhr
Verified email at cec.mpg.de
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Cited by
Cited by
Year
Decomposition of intermolecular interaction energies within the local pair natural orbital coupled cluster framework
WB Schneider, G Bistoni, M Sparta, M Saitow, C Riplinger, AA Auer, ...
Journal of chemical theory and computation 12 (10), 4778-4792, 2016
1892016
Activity of rhodium-catalyzed hydroformylation: Added insight and predictions from theory
M Sparta, KJ Børve, VR Jensen
Journal of the American Chemical Society 129 (27), 8487-8499, 2007
972007
An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules
M Sparta, D Toffoli, O Christiansen
Theoretical Chemistry Accounts 123 (5), 413-429, 2009
742009
B13+: A photodriven molecular Wankel engine
J Zhang, AP Sergeeva, M Sparta, AN Alexandrova
Angewandte Chemie International Edition 51 (34), 8512-8515, 2012
712012
New formulation and implementation of vibrational self-consistent field theory
MB Hansen, M Sparta, P Seidler, D Toffoli, O Christiansen
Journal of chemical theory and computation 6 (1), 235-248, 2010
662010
Mechanism of olefin asymmetric hydrogenation catalyzed by iridium phosphino-oxazoline: A pair natural orbital coupled cluster study
M Sparta, C Riplinger, F Neese
Journal of Chemical Theory and Computation 10 (3), 1099-1108, 2014
592014
Vibrational coupled cluster response theory: A general implementation
P Seidler, M Sparta, O Christiansen
The Journal of chemical physics 134 (5), 054119, 2011
552011
Using electronic energy derivative information in automated potential energy surface construction for vibrational calculations
M Sparta, MB Hansen, E Matito, D Toffoli, O Christiansen
Journal of Chemical Theory and Computation 6 (10), 3162-3175, 2010
392010
The use of local orbitals in multireference calculations
C Angeli, CJ Calzado, R Cimiraglia, S Evangelisti, N Guihéry, T Leininger, ...
Molecular Physics 101 (9), 1389-1398, 2003
392003
Hybrid dynamics simulation engine for metalloproteins
M Sparta, D Shirvanyants, F Ding, NV Dokholyan, AN Alexandrova
Biophysical journal 103 (4), 767-776, 2012
382012
Metal-dependent activity of Fe and Ni acireductone dioxygenases: how two electrons reroute the catalytic pathway
M Sparta, CE Valdez, AN Alexandrova
Journal of molecular biology 425 (16), 3007-3018, 2013
372013
Toward accurate QM/MM reaction barriers with large QM regions using domain based pair natural orbital coupled cluster theory
G Bistoni, I Polyak, M Sparta, W Thiel, F Neese
Journal of Chemical Theory and Computation 14 (7), 3524-3531, 2018
332018
How metal substitution affects the enzymatic activity of catechol-O-methyltransferase
M Sparta, AN Alexandrova
Public Library of Science 7 (10), e47172, 2012
322012
Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone
D Toffoli, M Sparta, O Christiansen
Molecular Physics 109 (5), 673-685, 2011
312011
Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: Implementation and test calculations
M Sparta, IM Høyvik, D Toffoli, O Christiansen
The Journal of Physical Chemistry A 113 (30), 8712-8723, 2009
292009
Multilevel approaches within the local pair natural orbital framework
M Sparta, M Retegan, P Pinski, C Riplinger, U Becker, F Neese
Journal of chemical theory and computation 13 (7), 3198-3207, 2017
282017
The role of the flexible L43-S54 protein loop in the CcrA metallo-β-lactamase in binding structurally dissimilar β-lactam antibiotics
CE Valdez, M Sparta, AN Alexandrova
Journal of chemical theory and computation 9 (1), 730-737, 2013
222013
Developments in the n‐electron valence state perturbation theory
C Angeli, S Borini, A Cavallini, M Cestari, R Cimiraglia, L Ferrighi, ...
International journal of quantum chemistry 106 (3), 686-691, 2006
182006
MidasCpp (molecular interactions, dynamics and simulation chemistry program package in C++)
O Christiansen, IH Godtliebsen, EM Gras, W Győrffy, MB Hansen, ...
University of Aarhus, www. chem. au. dk/midas, 2016
152016
Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F−(H2O) complex
D Toffoli, M Sparta, O Christiansen
Chemical Physics Letters 510 (1-3), 36-41, 2011
152011
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Articles 1–20