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Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Publications associées (39)

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Electronic fine structure calculation of [Gd(DOTA)(H2O)]- using LF-DFT: The zero field splitting

Lothar Helm, Alain Borel

Zerfo field splitting plays an important role in determining the electron spin relaxation of Gd(III) in solution. We understand the ZFS as an effect depending on the f electron structure and treat it in the framework of ligand field-density functional theo ...

2012

Assessment of Intra- and Intermolecular Effects by Computational NMR

Daniel Filipe Dos Santos Alves Jana

This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...

EPFL2012

How do electron localization functions describe p-electron delocalization?

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced elect ...

Royal Society of Chemistry2011

Transactional memory, linking theory and practice

Vincent Gramoli, Srivatsan Ravi

Transactional memory appears promising for democratizing concurrent programming. Its potential lies in producing code that is extensible as atomicity is preserved under composition of transactions. This new abstraction raises several challenges such as the ...

2010

First-Principles Determination of the Ground-State Structure of LiBH4

The potential energy surface of LiBH4 is investigated by a ground-state search method based on simulated annealing and first-principles density functional theory calculations. A new stable orthogonal structure with Pnma symmetry is found, which is 9.66kJ/m ...

2010

Transactional Memory: Glimmer of a Theory

Rachid Guerraoui, Michal Kapalka

Transactional memory (TM) is a promising paradigm for concurrent programming. This paper is an overview of our recent theoretical work on defining a theory of TM. We first recall some TM correctness properties and then overview results on the inherent powe ...

ACM2009

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Pierre Vogel, Dean Markovic

The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...

2009

Structural properties of amorphous GeSe2

Alfredo Pasquarello

By using first-principles molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at T = 300 K. The amorphous configurations have been obtained via cooling from the liquid state followed by extensive relax ...

2007

Variational study of strongly correlated electronic models

Cédric Weber

The discovery of high-Tc superconductivity in the cuprates, and the observation that strong correlations are important in connection with these compounds has led to a tremendous interest in understanding the physics of strongly correlated electronic models ...

EPFL2007

Theory of trapped polaritons in patterned microcavities

Vincenzo Savona, Davide Sarchi, Pierre Lugan

We consider the system of a quantum well embedded in a planar semiconductor microcavity with a shallow circular mesa patterned on top of the cavity spacer. For this system we develop the linear coupling theory of polaritons. We then compute polariton eigen ...

V C H PUBLISHERS, SUITE 909, 220 E 23RD ST, NEW YORK, NY 10010 USA2006