M
Manuel Sparta
Researcher at Max Planck Society
Publications - 32
Citations - 1639
Manuel Sparta is an academic researcher from Max Planck Society. The author has contributed to research in topics: Coupled cluster & Basis set. The author has an hindex of 19, co-authored 29 publications receiving 1337 citations. Previous affiliations of Manuel Sparta include University of California, Los Angeles & Middle East Technical University.
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Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
TL;DR: This work investigates how far the accuracy of the DLPNO–CCSD(T) method can be pushed for chemical applications and addresses the question at which additional computational cost improvements, relative to the previously established default scheme, come.
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Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
Wolfgang B. Schneider,Giovanni Bistoni,Manuel Sparta,Masaaki Saitow,Christoph Riplinger,Alexander A. Auer,Frank Neese +6 more
TL;DR: A scheme for decomposing the DLPNO-CCSD(T) interaction energy between two molecules into physical meaningful contributions, providing a quantification of the most important components of the chemical interaction.
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Chemical applications carried out by local pair natural orbital based coupled-cluster methods.
Manuel Sparta,Frank Neese +1 more
TL;DR: The scope of this review is to provide a brief overview of the chemical applications carried out by local pair natural orbital coupled-electron pair and coupled-cluster methods, demonstrating that modern implementations of wavefunction-based correlated methods are playing an increasingly important role in applied computational chemistry.
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Activity of rhodium-catalyzed hydroformylation: added insight and predictions from theory.
TL;DR: The present results constitute the first example of a realistic quantum chemical description of the catalytic cycle of hydroformylation using ligand-modified rhodium carbonyl catalysts and offers unprecedented insight into the electronic and steric factors governing catalytic activity.
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An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules
TL;DR: An adaptive density-guided approach for the construction of Born-Oppenheimer potential energy surfaces (PES) in rectilinear normal coordinates for use in vibrational structure calculations is presented in this article.