QM/MM
Accuracy of buffered force QM/MM simulations of silica
14
Density functional theory and QM/MM illustration of the behavior of B23N23 nano-cone: EPR & NMR investigation
10
V 51 NMR chemical shifts calculated from QM/MM models of peroxo forms of vanadium haloperoxidases
32
QM/MM methods for crystalline defects Part 2 : Consistent energy and force mixing
32
QM/MM methods for crystalline defects Part 1 : Locality of the tight binding model
34
Reaction mechanism of N-acetylneuraminic acid lyase revealed by a combination of crystallography, QM/MM simulation, and mutagenesis.
8
Environmental effects in quantum chemistry : QM/MM studies of structures, NMR properties and reactivities in extended systems
182
QM/MM & Monte Carlo simulation of single wall nano tube carbon SWNT (15, 15) binding with thymine dimer
9
Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions
5
Laccase redox potentials: pH dependence and mutants, a QM/MM study
23
New insights into the catalytic mechanism of aldose reductase : a QM/MM study
11
Moving Domain Qm/Mm Methods for Determination of Interactions between Human Estrogen Receptor Alpha and Endocrine Disrupters
101
First Principal and QM/MM Study of Dopamine Adsorption on Single Wall Carbon Nano Tubes and Single Wall Boroan Nitride Nano Tubes
12
Flaig, Denis Benjamin (2012): Beschreibung dynamischer molekularer Systeme mit effizienten linear-skalierenden QM- und QM/MM-Methoden. Dissertation, LMU München: Fakultät für Chemie und Pharmazie
163
Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods
16
Nano drug delivery Study of Anticancer Properties on Ginger using QM/MM Methods
14
Development of High Performance Scientific Components for Interoperability of Computing Packages
8
Multiscale simulations of critical interfacial failure in carbon nanotube polymer composites
9
Adsorption and Diffusion of Gallium Adatoms on the Si(100) 2 × 1 Reconstructed Surface: A Multiconfiguration Self Consistent Field Study Utilizing Molecular Surface Clusters
15
Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins
30