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Manuel Sparta

Manuel Sparta

Seniorforsker

masp@norceresearch.no
+47 920 39 512
Universitetsveien 19, 4630 Kristiansand, Norway

Manuel Sparta

Divisjon

Energi og teknologi

Forskningstema

Metallurgi

Forskergrupper

Modellering og simulering

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Publikasjoner
Electrical conditions in 3-phase submerged arc furnaces: learning from the ElMet project – Social Science Research Network (SSRN) 2021
Metamodeling of the electrical conditions in submerged arc furnaces – Social Science Research Network (SSRN) 2021
Effects of alternating currents in the hearth of submerged arc furnaces – Social Science Research Network (SSRN) 2021
An Overall Furnace Model for the Silicomanganese Process – JOM 2021
Metamodeling of the Electrical Conditions in Submerged Arc Furnaces – Metallurgical and Materials Transactions B 2021
Skin and Proximity Effects in Electrodes and Furnace Shells – Metallurgical and Materials Transactions B 2019
3D models of proximity effects in large FeSi and FeMn furnaces – The Southern African Journal of Mining and Metallurgy 2018
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory – Journal of Chemical Theory and Computation 2018
Multilevel Approaches within the Local Pair Natural Orbital Framework – Journal of Chemical Theory and Computation 2017
GRANULAR FLOW DESCRIBED BY FICTITIOUS FLUIDS: A SUITABLE METHODOLOGY FOR PROCESS SIMULATIONS – 2017
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework – Journal of Chemical Theory and Computation 2016
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory – Journal of Chemical Theory and Computation 2015
Chemical applications carried out by local pair natural orbital based coupled-cluster methods – Chemical Society Reviews 2014
Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study – Journal of Chemical Theory and Computation 2014
Metal-Dependent Activity of Fe and Ni Acireductone Dioxygenases: How Two Electrons Reroute the Catalytic Pathway – Journal of Molecular Biology (JMB) 2013
IR, Raman and SERS spectra of propantheline bromide – Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy 2013
The Role of the Flexible L43-S54 Protein Loop in the CcrA Metallo-β-lactamase in Binding Structurally Dissimilar β-Lactam Antibiotics – Journal of Chemical Theory and Computation 2013
Accurate metal-ligand bond energies in the (2)-C2H4 and (2)-C-60 complexes of Pt(PH3)(2), with application to their Bis(triphenylphosphine) analogues – Molecular Physics 2013
How Metal Substitution Affects the Enzymatic Activity of Catechol-O-Methyltransferase – PLOS ONE 2012
Hybrid Dynamics Simulation Engine for Metalloproteins – Biophysical Journal 2012
B13+: A Photodriven Molecular Wankel Engine – Angewandte Chemie International Edition 2012
Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F−(H2O) complex – Chemical Physics Letters 2011
Computational design and characterisation of artificial enzymes for Kemp elimination – Molecular Simulation 2011
Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone – Molecular Physics 2011
Vibrational coupled cluster response theory: A general implementation – Journal of Chemical Physics 2011
Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations – Journal of Chemical Theory and Computation 2010
New formulation and implementation of vibrational self-consistent field theory – Journal of Chemical Theory and Computation 2009
An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules – Theoretical Chemistry Accounts 2009
Activity of rhodium-catalyzed hydroformylation: Added insight and predictions from theory – Journal of the American Chemical Society 2007
A priori complete active space self consistent field localized orbitals: an application on linear polyenes – Molecular Physics 2006
Structure and stability of substitutional metallofullerenes of the first-row transition metals – Fullerenes, nanotubes, and carbon nanostructures 2006
Structure and stability of networked metallofullerenes of the transition metals – Journal of Physical Chemistry A 2006
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