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TURBOMOLE

Known as: TURBOMOL 
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods. It was initially developed by the group… 
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Related topics

Related topics

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Ab initio quantum chemistry methodsBasis set (chemistry)COSMO Solvation ModelComputational chemistry

Papers overview

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2016
2016
Accelerating Hartree--Fock exchange calculation using the TURBOMOLE program system: different techniques for different purposes
Hartree--Fock theory is one of the most ancient methods of computational chemistry, but up to the present day quantum chemical… 
2015
2015
Trapping the elusive polyanionic δ isomer of the Keggin Cluster with a tripodal ligand * *
We report the synthesis, structural, and electronic characterization of the theoretically predicted, but experimentally elusive… 
2015
2015
Design Novel 3D Nano Architectures for Developing Ultra Fast Thermal Energy Storage Materials
Abstract : In 2008 This team developed pillared graphene which was shown to have fast thermal energy transport. This grant used… 
2014
2014
Theoretical Investigation of Heterogeneous Catalysis at the Solid–Liquid Interface for the Conversion of Lignocellulosic Biomass Model Molecules
Catalytic conversion of biomass-derived oxygenates to fuels and value-added chemicals is a promising strategy in the search for… 
2013
2013
Ab initio calculations of group 4 metallocene reaction mechanisms: atomic layer deposition and bond activation catalysis
European Commission (EU_FP6 REALISE project (NMP4-CT-2006-016172); Enterprise Ireland (Innovation Partnership ‘Hi-kCaps’ (IP/2009… 
2013
2013
Enantioselective Recognition of Amino Acids by Enantiomerically Pure Calix [ 4 ] arene Carboxylic Acid or Their Diastereomerically Pure N-( 1-Phenyl ) ethyl Amides
The interaction of inherently chiral calix[4]arene carboxilic acids and their amides with amino acids in the organic phase has… 
2008
2008
Polarisation effects in low-energy positron-molecule scattering
2008
2008
Computational Models to Determine Transport and Hydrolysis Rate Parameters of Contaminants in a Water Distribution System
Abstract : The anthrax attacks of September 18, 2001 refocused attention on methods of asymmetric warfare including introduction… 
2005
2005
Strukturbestimmung von Silberclusterionen (Agsub(n)⁺̓⁻, 19<=n<=79) mittels Elektronenbeugung in der Gasphase
For more than two decades the physical and chemical properties of metal clusters have been investigated. However, the strong… 
2004
2004
John von Neumann Institute for Computing Electrical Conduction in Molecular Junctions
c © 2003 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for… 
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