Intermolecular Forces and Clusters ID. Wales, P.W. Fowler Springer Science & Business Media, 2005 M09 13 - 206 páginas Table of contents P.L.A. Popelier: Quantum Chemical Topology: on Bonds and Potentials.- A. Soncini, P.W. Fowler, L.W. Jenneskens: Angular Momentum and Spectral Decomposition of Ring Currents: Aromaticity and the Annulene Model.- S.L. Price, L.S. Price: Modelling Intermolecular Forces for Organic Crystal Structure Prediction.- C. Millot: Molecular Dynamics Simulations and Intermolecular Forces.- S. Tsuzuki: Interactions with Aromatic Rings |
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ab initio accurate angular momentum annulene anti-aromatic aromatic molecules atom-atom atoms attraction Bader RFW basis set benzene dimer bond critical point bond path C-H bond carbocycle CCSD(T charge Chem Phys Lett Chem Soc chemical bond chemistry clamped clusters complex Comput Chem Coulomb Cryst crystal structure prediction diatropic dispersion energy dispersion interaction distributed multipole Ecorr electron correlation electron density electronegativity electrostatic energy electrostatic interaction electrostatic potential energy surface experimental force field functions Gavezzotti geometries global minimum Hartree-Fock heterocycle hydrogen bonds induced initio calculations interaction energy intermolecular forces intermolecular potentials kcal/mol lattice energy LUMO major source method model potentials Mol Phys molecular dynamics MP2 calculations multipole moments nuclei optimised organic crystal structures organic molecules overlap paratropic perturbation Phys Chem polarizability polymorphs Popelier PLA Price SL repulsion ring current slipped-parallel stability Stone struc symmetry T-shaped theory tion topological Waals
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Página 57 - Department of Chemistry, University of Exeter, Stocker Road, Exeter EX4 4QD, UK.