Concept

Spartan (chemistry software)

Publications associées (89)

Photophysics and Photochemistry from First Principles

Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...

EPFL2010

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew Wodrich

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

Reactivity of Alkyl Polyhalides toward Granular Iron: Development of QSARs and Reactivity Cross Correlations for Reductive Dehalogenation

Tamar Kohn

Attempts to develop quantitative structure-activity relationships (QSARs) for reductive dehalogenation have been hindered by the unavailability of high quality predictor variables, have included relatively few compounds, and on occasion have relied on data ...

2010

First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO2 Substrates for Dye-Sensitized Solar Cell Applications

Michael Graetzel, Mohammad Khaja Nazeeruddin, Filippo de Angelis

We report a systematic density functional theory (DFT) computational investigation of Ru(II) sensitizer/TiO2 systems relevant to dye-sensitized solar cells (DSSCs). Focusing on the prototypical N719 and the recently introduced YE05 sensitizers, and conside ...

American Chemical Society2010

Theoretical analysis of the momentum-dependent loss function of bulk Ag

Cécile Hébert, Audrius Alkauskas, Simon Schneider

We analyze the momentum-dependent loss function of bulk silver, calculated via the random-phase approximation and based on the band structure from semi-local density functional theory calculations. In the energy range of 0-55 eV the spectrum reveals the ex ...

Elsevier2010

Li-related defects in ZnO : hybrid functional calculations

Nava Setter, Alfredo Pasquarello, Alexander Tagantsev, Audrius Alkauskas, Alexandra Sarabando de Carvalho

Hybrid density functional calculations are used to model substitutional lithium (LiZn) and interstitial lithium (Lii) defects in ZnO. The calculated transition levels and formation energies are compared to those obtained using a semilocal density functiona ...

2009

B Values as a Sensitive Measure of Steric Effects

Torsional barriers of 15 ortho-substituted biphenyls have been determined computationally using the B3LYP density functional and experimentally by variable-temperature ("dynamic") nuclear magnetic resonance. Taking advantage of the 3'-isopropyldimethylsily ...

2009

A Study of the Interactions between I-/I3- Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells

Ulf Anders Hagfeldt

Specific interactions of the I-/I3- redox mediators with the reduced and oxidized dye, Ru(4,4'-dicarboxy-2,2'-bipyridyl)2(NCS)2, referred to as N3 or Ru(dcbpy)2(NCS)2, were studied by d. functional theory (DFT) with the focus on the charge transfer process ...

2009

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

Light-driven reactions constitute an important class of processes in physics, chemistry, and biology. The development of accurate and efficient computational tools for the study of excited states dynamics has thus become of primary importance. Recently, we ...

2009

Dispersion-Corrected Atom-Centered Potentials for Phosphorous

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

Dispersion-corrected atom-centered; potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACP ...

2009

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