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Ab initio calculations of biomolecules
AIP Conference Proceedings, 1995Ab initio quantum mechanical calculations are valuable tools for interpretation and elucidation of elemental processes in biochemical systems. With the ab initio approach one can calculate data that sometimes are difficult to obtain by experimental techniques. The most popular computational theoretical methods include the Hartree‐Fock method as well as
Andrzej Leś, Ludwik Adamowicz
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1998
Various difficulties of classical physics, including inadequate description of atoms and molecules, led to new ways of visualizing physical realities, ways which are embodied in the methods of quantum mechanics. Quantum mechanics is based on the description of particle motion by a wave function, satisfying the Schrodinger equation, which in its “time ...
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Various difficulties of classical physics, including inadequate description of atoms and molecules, led to new ways of visualizing physical realities, ways which are embodied in the methods of quantum mechanics. Quantum mechanics is based on the description of particle motion by a wave function, satisfying the Schrodinger equation, which in its “time ...
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Boron in ab initio calculations
Computational Materials Science, 1998Abstract Based on ab initio quantum chemical Hartee–Fock (HF) approximations, density functional theory (DFT) and LMTO-ASA methods, we have determined the geometric and electronic structures of atomic-scaled boron clusters, surfaces and nanotubes. The starting structures were constructed with the help of an `Aufbau principle', previously proposed for
Ihsan Boustani, Alexander Quandt
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Ab Initio Calculations of Metalloporphyrins
1982Publisher Summary This chapter explores that the metalloporphyrins that are fascinating molecules to both the coordination chemist and the biologist. They appeal to the coordination chemist for several reasons: 1. their ability to incorporate a wide variety of metals, 2. their rich stereochemistry, 3. their variety of oxidation states, and 4.
A. Dedieu, M.-M. Rohmer, A. Veillard
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Ab-Initio Calculation of the Optical Properties of Surfaces
physica status solidi (a), 1998The recent development of computational methods using very large plane-wave basis sets, together with the large increase in computer performance, have now made it possible to compute the optical properties of real surfaces within a parameter-free approach.
ONIDA, GIOVANNI +4 more
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Ab Initio Calculations of Fullerenes
Science, 1996Recent advances in ab initio electronic structure methods have brought about a substantial improvement in the capabilities of quantum chemists to predict and study the properties of clusters. The carbon cages known as fullerenes have been the focus of much attention because of their remarkable properties. This article discusses the application of state-
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Ab initio calculations of the pyrophosphate hydrolysis reaction
Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology, 1991Ab initio quantum mechanical calculations were used to study the hydrolysis reaction H4P2O7 + H2O in equilibrium with 2H3PO4, as well as some molecular properties of the reactants and products. SCF calculations with several basis sets ranging from minimal to extended with polarization functions were used to look at the basis dependency of the reaction ...
H, Saint-Martin +3 more
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Benzooxirene. Ab initio calculations
Journal of Molecular Structure: THEOCHEM, 1996Abstract Ab initio calculations have been performed on benzooxirene, the corresponding oxo carbene (“ketocarbene”), and the transition state linking the two. At the highest level used, QCISD(T)/6-31G ∗ //MP2(FULL)/6-1G ∗ with MP2(FULL)/ 6-31G ∗ zero point energy corrections, the relative energies of the oxirene, the transition state and the carbene
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Ab Initio Calculations on Bismuth Cluster Polycations
Chemistry - A European Journal, 2001Ab initio calculations on bismuth polycationic species of the types Bi(n(n-2))+, Bi(n(n-4))+, and Bi(n(n-6))+ (n = 3 - 12) were performed at the Hartree-Fock and density functional theory levels in order to investigate their general properties and the applicability of Wade's rules on bismuth polycations. Some exceptions to Wade's rules were encountered,
A N, Kuznetsov +4 more
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