Browsing IX Girona Seminar by Title

Browsing IX Girona Seminar by Title

Now showing items 1-24 of 51

Anatomy of Bond Formation. Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space

2010-07-05 Class

Ponec, Robert

Anharmonicity as a possible explenation of the Eigen-Zundel dilema in the IR spectrum of H+(H2O)21

2010-07-08 Class

Torrent Sucarrat, Miquel

Applying quantum chemistry to solids and liquids

2010-07-07 Class

Allan, Neil

Aromaticity and the electron localization function, ELF

2010-07-08 Class

Fuentealba, Patricio

Atomistic modeling of multimillion atom nanostructures

2010-07-07 Class

Zielinski, Michal

Benchmark full configuration interaction calculations for the ground state of three-electron harmonium atoms

2010-07-06 Class

Matito i Gras, Eduard

Benchmark full configuration interaction calculations on harmonium atoms

2010-07-06 Class

Cioslowski, Jerzy

Carbones, silylones, germylones, stannylones

2010-07-07 Class

Frenking, Gernot

Closing

2010-07-08 Class

Solà i Puig, Miquel

Computational modeling of hole transfer in DNA-protein complexes

2010-07-06 Class

Butchosa, Cristina

Computationally efficient and accurate dispersion correction for density functional theory

2010-07-06 Class

Grimme, Stefan

Conceptual density functional theory: the linear response function and third order derivatives

2010-07-06 Class

Geerlings, Paul

Confining electrons with Hooke and Yukawa like potentials

2010-07-06 Class

Ugalde, Jesus M.

Density extrapolation in conformational domains using a reference density matrix and explicit overlap matrix dependence

2010-07-06 Class

Mezey, Paul

Density functional theory for strongly interacting electrons

2010-07-06 Class

Gori-Giorgi, Paola

The Density functional triple jump

2010-07-05 Class

Gilbert, Andrew

Derivative discontinuity, band gap and LUMO orbital in density functional theory

2010-07-08 Class

Yang, Weitao

Describing dissociation in variational second order density matrix theory

2010-07-08 Class

Van Aggelen, Helen

The Dual descriptor: physical bases and application to ground and low excited states

2010-07-05 Class

Morell, Christophe

Electronic excited states of F-elements in solids

2010-07-07 Class

Seijo, Luis

Energy and entropy decomposition using the electron density

2010-07-05 Class

Ayers, Paul

Explicitly correlated F12 methods using CUSP conditions

2010-07-08 Class

Ten-no, Seiichiro

A Fractional view of the exchange-correlation functional in density-functional theory

2010-07-07 Class

Mori-Sánchez, Paula

Ground and excited state aromaticity and antiaromaticity: magnetic criteria and the valence-bond picture

2010-07-06 Class

Karadakov, Peter

Now showing items 1-24 of 51