M. Sparta

发表

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

Manoj K. Kesharwani, F. Neese, Jan M. L. Martin, 2015, Journal of chemical theory and computation.

Structure and stability of networked metallofullerenes of the transition metals.

Vidar R. Jensen, V. R. Jensen, K. J. Børve, 2006, The journal of physical chemistry. A.

How Metal Substitution Affects the Enzymatic Activity of Catechol-O-Methyltransferase

M. Sparta, A. Alexandrova, 2012, PloS one.

Computational design and characterisation of artificial enzymes for Kemp elimination

M. Sparta, A. Alexandrova, 2011 .

Accurate metal–ligand bond energies in the η2-C2H4 and η2-C60 complexes of Pt(PH3)2, with application to their Bis(triphenylphosphine) analogues

Vidar R. Jensen, V. R. Jensen, K. J. Børve, 2013 .

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

Vidar R. Jensen, V. R. Jensen, K. J. Børve, 2007, Journal of the American Chemical Society.

B13+ : a photodriven molecular Wankel engine.

M. Sparta, A. Alexandrova, Alina P. Sergeeva, 2012, Angewandte Chemie.

A priori complete active space self consistent field localized orbitals: an application on linear polyenes

R. Cimiraglia, C. Angeli, M. Sparta, 2006 .

Structure and Stability of Substitutional Metallofullerenes of the First‐Row Transition Metals

V. R. Jensen, K. J. Børve, M. Sparta, 2006 .

Towards accurate QM/MM reaction barriers with large QM regions using Domain Based Pair Natural Orbital Coupled Cluster Theory

F. Neese, W. Thiel, G. Bistoni, 2018 .

Vibrational coupled cluster response theory: a general implementation.

O. Christiansen, M. Sparta, P. Seidler, 2011, The Journal of chemical physics.

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

F. Neese, Christoph Riplinger, M. Sparta, 2014, Journal of chemical theory and computation.

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

Frank Neese, Manuel Sparta, F. Neese, 2014, Chemical Society reviews.

Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F−(H2O) complex

O. Christiansen, M. Sparta, D. Toffoli, 2011 .

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

M. Sparta, A. Alexandrova, Crystal Valdez, 2013, Journal of chemical theory and computation.

Multilevel Approaches within the Local Pair Natural Orbital Framework.

F. Neese, Ute Becker, Christoph Riplinger, 2017, Journal of chemical theory and computation.

Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory.

F. Neese, W. Thiel, G. Bistoni, 2018, Journal of chemical theory and computation.

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

Frank Neese, Manuel Sparta, Masaaki Saitow, 2016, Journal of chemical theory and computation.

Metal-dependent activity of Fe and Ni acireductone dioxygenases: how two electrons reroute the catalytic pathway.

M. Sparta, A. Alexandrova, Crystal Valdez, 2013, Journal of molecular biology.

An Overall Furnace Model for the Silicomanganese Process

Manuel Sparta, Kristian Etienne Einarsrud, Svenn Anton Halvorsen, 2021, JOM.

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

O. Christiansen, M. Sparta, D. Toffoli, 2009, The journal of physical chemistry. A.

Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone

O. Christiansen, M. Sparta, D. Toffoli, 2011 .

Effects of Alternating Currents in the Hearth of Submerged Arc Furnaces

S. A. Halvorsen, D. Gómez, P. Salgado, 2021, SSRN Electronic Journal.

Electrical Conditions in 3-phase Submerged Arc Furnaces: Learning from the ElMet Project

S. A. Halvorsen, M. Sparta, V. Risinggård, 2021, SSRN Electronic Journal.

Metamodeling of the Electrical Conditions in Submerged Arc Furnaces

S. A. Halvorsen, D. Varagnolo, M. Sparta, 2021, Metallurgical and Materials Transactions B.

3 D models of proximity effects in large FeSi and FeMn furnaces by

S. A. Halvorsen, M. Sparta, E. Herland, 2018 .

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

Eduard Matito, Ove Christiansen, Manuel Sparta, 2010, Journal of chemical theory and computation.

New Formulation and Implementation of Vibrational Self-Consistent Field Theory.

Ove Christiansen, Manuel Sparta, Mikkel B Hansen, 2010, Journal of chemical theory and computation.

The use of local orbitals in multireference calculations

José-Vicente Pitarch Ruiz, R. Cimiraglia, J. Malrieu, 2003 .

IR, Raman and SERS spectra of propantheline bromide.

M. Sparta, A. Alexandrova, A. Tinti, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

Ove Christiansen, Manuel Sparta, Daniele Toffoli, 2009 .

Skin and Proximity Effects in Electrodes and Furnace Shells

S. A. Halvorsen, M. Sparta, E. Herland, 2019, Metallurgical and Materials Transactions B.

3D models of proximity effects in large FeSi and FeMn furnaces

Manuel Sparta, Svenn Anton Halvorsen, S. A. Halvorsen, 2018 .

Hybrid dynamics simulation engine for metalloproteins.

Feng Ding, Anastassia N Alexandrova, David Shirvanyants, 2012, Biophysical journal.

Metal-dependent activity of Fe and Ni acireductone dioxygenases: how two electrons reroute the catalytic pathway.

M. Sparta, A. Alexandrova, Crystal Valdez, 2013, Journal of molecular biology.

Developments in the n‐electron valence state perturbation theory

Celestino Angeli, Renzo Cimiraglia, Manuel Sparta, 2006 .