Browse by Title
52 items found
Showing titles from 0 to 25:
Format  Date  Title  Author 

Format  Date  Title  Author 

2010 July 5 
Anatomy of Bond Formation. Insights from the Analysis of DomainAveraged Fermi Holes in Momentum Space 
Ponec, Robert


2010 July 8 
Anharmonicity as a possible explenation of the EigenZundel dilema in the IR spectrum of H+(H2O)21 
Torrent Sucarrat, Miquel


2010 July 7 
Applying quantum chemistry to solids and liquids 
Allan, Neil


2010 July 8 
Aromaticity and the electron localization function, ELF 
Fuentealba, Patricio


2010 July 7 
Atomistic modeling of multimillion atom nanostructures 
Zielinski, Michal


2010 July 6 
Benchmark full configuration interaction calculations for the ground state of threeelectron harmonium atoms 
Matito i Gras, Eduard


2010 July 6 
Benchmark full configuration interaction calculations on harmonium atoms 
Cioslowski, Jerzy


2010 July 7 
Carbones, silylones, germylones, stannylones 
Frenking, Gernot


2010 July 8 
Closing 
SolĂ i Puig, Miquel


2010 July 6 
Computationally efficient and accurate dispersion correction for density functional theory 
Grimme, Stefan


2010 July 6 
Computational modeling of hole transfer in DNAprotein complexes 
Butchosa, Cristina


2010 July 6 
Conceptual density functional theory: the linear response function and third order derivatives 
Geerlings, Paul


2010 July 6 
Confining electrons with Hooke and Yukawa like potentials 
Ugalde, Jesus M.


2010 July 6 
Density extrapolation in conformational domains using a reference density matrix and explicit overlap matrix dependence 
Mezey, Paul


2010 July 6 
Density functional theory for strongly interacting electrons 
GoriGiorgi, Paola


2010 July 5 
The Density functional triple jump 
Gilbert, Andrew


2010 July 8 
Derivative discontinuity, band gap and LUMO orbital in density functional theory 
Yang, Weitao


2010 July 8 
Describing dissociation in variational second order density matrix theory 
Van Aggelen, Helen


2010 July 5 
The Dual descriptor: physical bases and application to ground and low excited states 
Morell, Christophe


2010 July 7 
Electronic excited states of Felements in solids 
Seijo, Luis


2010 July 5 
Energy and entropy decomposition using the electron density 
Ayers, Paul


2010 July 8 
Explicitly correlated F12 methods using CUSP conditions 
Tenno, Seiichiro


2010 July 7 
A Fractional view of the exchangecorrelation functional in densityfunctional theory 
MoriSĂˇnchez, Paula


2010 July 6 
Ground and excited state aromaticity and antiaromaticity: magnetic criteria and the valencebond picture 
Karadakov, Peter


2010 July 5 
A Hierarchical set of one electron functions in real space 
MartĂnPendĂˇs, Angel
