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List of works by Manuel Sparta

Activity of rhodium-catalyzed hydroformylation: added insight and predictions from theory

scientific article published on 08 June 2007

B13+ : a photodriven molecular Wankel engine.

scientific article

Chemical applications carried out by local pair natural orbital based coupled-cluster methods

scientific article published on 27 March 2014

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

scientific article published on 26 August 2016

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory.

scientific article

How metal substitution affects the enzymatic activity of catechol-o-methyltransferase

scientific article

Hybrid dynamics simulation engine for metalloproteins

scientific article

IR, Raman and SERS spectra of propantheline bromide ⬇️

scientific article published on November 7, 2012

Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study

scientific article published on 6 February 2014

Metal-Dependent Activity of Fe and Ni Acireductone Dioxygenases: How Two Electrons Reroute the Catalytic Pathway ⬇️

scientific article published on May 13, 2013

Multilevel Approaches within the Local Pair Natural Orbital Framework

scientific article published on 7 June 2017

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

scientific article published in January 2010

Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations

scientific article published on 01 July 2009

Structure and stability of networked metallofullerenes of the transition metals.

scientific article published in October 2006

The Role of the Flexible L43-S54 Protein Loop in the CcrA Metallo-β-lactamase in Binding Structurally Dissimilar β-Lactam Antibiotics.

scientific article

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

scientific article published on 01 October 2010

Vibrational coupled cluster response theory: a general implementation

scientific article published on 01 February 2011

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