Journal Article10.1016/S0166-1280(03)00285-9
QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
Paul Sherwood,Alex H. de Vries,Martyn F. Guest,Georg Schreckenbach,C. Richard A. Catlow,Samuel A. French,Alexey A. Sokol,Stefan T. Bromley,Walter Thiel,Alexander J. Turner,S. R. Billeter,Frank Terstegen,Stephan Thiel,John Kendrick,Stephen C. Rogers,John Casci,Mike Watson,Frank King,Elly J. Karlsen,Merethe Sjøvoll,Adil Fahmi,Ansgar Schäfer,Christian Lennartz +22 more
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TL;DR: The work of the European project QUASI (Quantum Simulation in Industry, project EP25047) as mentioned in this paper has sought to develop a flexible QM/MM scheme and to apply it to a range of industrial problems.
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Abstract: We describe the work of the European project QUASI (Quantum Simulation in Industry, project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a range of industrial problems. A number of QM/MM approaches were implemented within the computational chemistry scripting system, ChemShell, which provides the framework for deploying a variety of independent program packages. This software was applied in several large-scale QM/MM studies which addressed the catalytic decomposition of N 2 O by Cu-containing zeolites, the methanol synthesis reaction catalysed by Cu clusters supported on ZnO surfaces, and the modelling of enzyme structure and reactivity.
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Citations
QM/MM Methods for Biomolecular Systems
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TL;DR: To model large biomolecules the logical approach is to combine the two techniques and to use a QM method for the chemically active region and an MM treatment for the surroundings, enabling the modeling of reactive biomolecular systems at a reasonable computational effort while providing the necessary accuracy.
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TL;DR: It is demonstrated, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ~ 0.4 eV exists between anatase and rutile with anatase possessing the higher electron affinity, or work function.
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QM/MM: what have we learned, where are we, and where do we go from here?
TL;DR: A review of the most popular methods for combined quantum mechanical/molecular mechanical (QM/MM) calculations, including their advantages and disadvantages, can be found in this article.
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TL;DR: This paper presents a meta-analyses of the proton-probes of Na6(CO3)(SO4)2, Na2SO4, and Na2CO3 of the response of the H2O/O2 “spatially aggregating substance,” which has the potential to alter the structure of the molecule and provide clues to the “building blocks” of DNA.
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References
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
65.9K
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
41.5K
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
30.2K
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.
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