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
281 2016 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
117 2007 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, 413-429, 2009
85 2009 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
84 2014 Photo-driven Molecular Wankel Engine B J Zhang, AP Sergeeva, M Sparta, AN Alexandrova
arXiv preprint arXiv:1204.2505, 2012
81 2012 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
79 2010 Vibrational coupled cluster response theory: A general implementation P Seidler, M Sparta, O Christiansen
The Journal of chemical physics 134 (5), 2011
68 2011 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
50 2010 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
47 2013 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
44 2017 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
43 2009 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
42 2018 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
42 2003 How metal substitution affects the enzymatic activity of catechol-O-methyltransferase M Sparta, AN Alexandrova
Public Library of Science 7 (10), e47172, 2012
41 2012 Hybrid dynamics simulation engine for metalloproteins M Sparta, D Shirvanyants, F Ding, NV Dokholyan, AN Alexandrova
Biophysical journal 103 (4), 767-776, 2012
39 2012 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
38 2011 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
24 2013 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
18 2006 3D models of proximity effects in large FeSi and FeMn furnaces EV Herland, M Sparta, SA Halvorsen
The Southern African Journal of Mining and Metallurgy 118, 607 - 618, 2018
17 2018 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
17 2011 