Scientific Commons: Daniel Sebastiani

Jean-Marie Musy 1876-1952. L’itinéraire tumultueux de cet homme politique suisse, conservateur de choc qui a connu les plus grands honneurs avant de glisser dans les marges sombres de l’histoire...

Jean-Marie Musy (1876-1952), un ancien conseiller fédéral entre rénovation nationale et régimes autoritaires (2007)

Sebastiani, Daniel, Cerutti, Mauro, Python, Francis

Jean-Marie Musy 1876-1952. L’itinéraire tumultueux de cet homme politique suisse, conservateur de choc qui a connu les plus grands honneurs avant de glisser dans les marges sombres de l’histoire...

NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations (2007)

Komin, S., Gossens, C., Tavernelli, I., Rothlisberger, U., Sebastiani, Daniel

Proton momentum distribution in water: an open path integral molecular dynamics study (2007)

Morrone, J. A., Srinivasan, V., Sebastiani, Daniel, Car, R.

Annularly fused hexapyrrolohexaazacoronenes: An extended pi system with multiple interior nitrogen atoms displays stable oxidation states (2007)

Takase, M., Enkelmann, Volker, Sebastiani, Daniel, Baumgarten, Martin, Müllen, Klaus

High-resolution solid-state NMR studies of poly(vinyl phosphonic acid) proton-conducting polymer: Molecular structure and proton dynamics (2007)

Lee, Y. J., Bingöl, B., Murakhtina, T., Sebastiani, Daniel, Meyer, Wolfgang H., Wegner, Gerhard, ...

Selectivity of guest-host interactions in self-assembled hydrogen-bonded nanostructures observed by NMR (2007)

Brunklaus, Gunther, Koch, Achim, Sebastiani, Daniel, Spiess, Hans Wolfgang

H-2 solid-state NMR of mobile protons: It is not always the simple way (2007)

Lee, Y. J., Murakhtina, T., Sebastiani, Daniel, Spiess, Hans Wolfgang

Advances in density-functional-based modeling techniques - Recent extensions of the Car-Parrinello approach (2006)

Sebastiani, Daniel, Roethlisberger, Ursula

A review discusses the basic concepts of the Car-Parrinello method, some of the recent methodol. extensions, focusing on aspects with potential interest for applications in medicinal chem., and the...

QM/MM boundary atoms by variational optimization of analytic pseudopotentials (2006)

Tavernelli, Ivano, Rothlisberger, Ursula, Sebastiani, Daniel

We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum mechanics/mol. mechanics (QM/MM) boundaries: the pseudopotential of the boundary atom is optimized...

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory (2006)

Von Lilienfeld, O. Anatole, Tavernelli, Ivano, Rothlisberger, Ursula, Sebastiani, Daniel

We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in std. d. functional theory. Calibration of this...

Nuclear Magnetic Resonance Chemical Shifts from Hybrid DFT QM/MM Calculations (2006)

Sebastiani, Daniel, Rothlisberger, Ursula

The authors present a method to calc. NMR chem. shielding tensors in condensed phases by a hybrid quantum mech./mol. mech. (QM/MM) approach. The authors propose a modification of the conventional...

Inclusion of dispersion into DFT by optimization of analytic pseudopotentials (2006)

Tavernelli, Ivano, Rothlisberger, Ursula, Sebastiani, Daniel

In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually...

Variational optimization of effective atom centered potentials for molecular properties (2006)

Von Lilienfeld, O. Anatole, Tavernelli, Ivano, Rothlisberger, Ursula, Sebastiani, Daniel

In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the...

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory (2006)

Von Lilienfeld, O. Anatole, Tavernelli, Ivano, Rothlisberger, Ursula, Sebastiani, Daniel

Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of...

Current densities and nucleus-independent chemical shift maps from reciprocal-space density functional perturbation theory calculations (2006)

Sebastiani, Daniel

Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principle calculations (2006)

Murakhtina, T., Delle Site, Luigi, Sebastiani, Daniel

From armchair to zigzag peripheries in nanographenes (2006)

Kastler, M., Schmidt, J., Pisula, W., Sebastiani, Daniel, Müllen, Klaus

Diffusion in binary gas mixtures studied by NMR of hyperpolarized gases and molecular dynamics simulations (2006)

Acosta, R. H., Agulles-Pedros, L., Komin, S., Sebastiani, Daniel, Spiess, Hans Wolfgang, Blümler, Peter

Bulk chemical shifts in hydrogen-bonded systems from first-principles calculations and solid-state-NMR (2006)

Schmidt, J., Hoffmann, A., Spiess, Hans Wolfgang, Sebastiani, Daniel

First principles and experimental H-1 NMR signatures of solvated ions: The case of HCI(aq) (2006)

Murakhtina, T., Heuft, J., Meijer, E. J., Sebastiani, Daniel

Variational optimization of effective atom centered potentials for molecular properties (2005)

Von Lilienfeld,O. A., Tavernelli,I., Rothlisberger,U., Sebastiani,Daniel

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory (2005)

Von Lilienfeld,O. A., Tavernelli,I., Rothlisberger,U., Sebastiani,Daniel

Adsorption of water molecules on flat and stepped nickel surfaces from first principles (2005)

Sebastiani,Daniel, Delle Site,Luigi

Anomalous temperature dependence of nuclear quadrupole interactions in strongly hydrogen-bonded systems from first principles (2005)

Schmidt,J., Sebastiani,Daniel

Crystalline diamond polymorphs analyzed with first-principles C-13 NMR chemical shift calculations (2005)

Sebastiani, Daniel

Variational optimization of effective atom centered potentials for molecular properties (2005)

Von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., Sebastiani, Daniel

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory (2005)

Von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., Sebastiani, Daniel

Adsorption of water molecules on flat and stepped nickel surfaces from first principles (2005)

Sebastiani, Daniel, Delle Site, Luigi

Anomalous temperature dependence of nuclear quadrupole interactions in strongly hydrogen-bonded systems from first principles (2005)

Schmidt, J., Sebastiani, Daniel

Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations (2004)

Sebastiani,Daniel, Rothlisberger,U.

Solvent molecules trapped in supramolecular organic nanotubes: A combined solid-state NMR and DFT study (2004)

Hoffmann,A., Sebastiani,Daniel, Sugiono,E., Yun,S., Kim,K. S., Spiess,Hans Wolfgang, ...

Effect of a step defect on the adsorption of benzene on the (221) surface of nickel: An ab initio study (2004)

Delle Site,Luigi, Sebastiani,Daniel

Optimization of effective atom centered potentials for London dispersion forces in density functional theory (2004)

Von Lilienfeld,O. A., Tavernelli,I., Rothlisberger,U., Sebastiani,Daniel

Visualizing degrees of aromaticity for different barbaralane systems (2004)

Kirchner,B., Sebastiani,Daniel

Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations (2004)

Sebastiani, Daniel, Rothlisberger, U.

Solvent molecules trapped in supramolecular organic nanotubes: A combined solid-state NMR and DFT study (2004)

Hoffmann, A., Sebastiani, Daniel, Sugiono, E., Yun, S., Kim, K. S., Spiess, Hans Wolfgang, ...

Effect of a step defect on the adsorption of benzene on the (221) surface of nickel: An ab initio study (2004)

Delle Site, Luigi, Sebastiani, Daniel

Optimization of effective atom centered potentials for London dispersion forces in density functional theory (2004)

Von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., Sebastiani, Daniel

Visualizing degrees of aromaticity for different barbaralane systems (2004)

Kirchner, B., Sebastiani, Daniel

Low temperature annealing in tetrahedral amorphous carbon thin films observed by 13C NMR spectroscopy (2003)

Alam,T. M., Friedmann,T. A., Schultz,P. A., Sebastiani,Daniel

For the first time to our knowledge, the 13C solid-state magic angle spinning (MAS) NMR spectrum of a 99% 13C enriched tetrahedral amorphous-carbon (ta-C) thin film containing a high concentration of...

Benzoxazine Oligomers: Evidence for a Helical Structure from Solid-State NMR Spectroscopy and DFT-Based Dynamics and Chemical Shift Calculations (2003)

Goward,G. R., Sebastiani,Daniel, Schnell,Ingo, Spiess,Hans Wolfgang, Kim,H. D., Ishida,H.

A combination of molecular modeling, DFT calculations, and advanced solid-state NMR experiments is used to elucidate the supramolecular structure of a series of benzoxazine oligomers. Intramolecular...

Supramolecular Assembly of Dendritic Polymers Elucidated by 1H and 13C Solid-State MAS NMR Spectroscopy (2003)

Rapp,A., Schnell,Ingo, Sebastiani,Daniel, Brown,S. P., Percec,V., Spiess,Hans Wolfgang

Advanced solid-state NMR methods under fast magic-angle spinning (MAS) are used to study the structure and dynamics of large supramolecular systems, which consist of a polymer backbone with dendritic...

Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach (2003)

Sebastiani,Daniel, Rothlisberger,U.

During the last decade, Density Functional Theory (DFT) based approaches have advanced to the most prominent among first-principles quantum chemical methods. As computationally affordable tools to...

NMR chemical shifts in proton conducting crystals from first principles (2003)

Sebastiani,Daniel, Goward,G., Schnell,Ingo, Spiess,Hans Wolfgang

We compute the hydrogen 1H NMR chemical shift spectra of proton conducting crystals using a recently developed density functional theory method for systems under periodic boundary conditions....

Low temperature annealing in tetrahedral amorphous carbon thin films observed by 13C NMR spectroscopy (2003)

Alam, T. M., Friedmann, T. A., Schultz, P. A., Sebastiani, Daniel

For the first time to our knowledge, the 13C solid-state magic angle spinning (MAS) NMR spectrum of a 99% 13C enriched tetrahedral amorphous-carbon (ta-C) thin film containing a high concentration of...

Benzoxazine Oligomers: Evidence for a Helical Structure from Solid-State NMR Spectroscopy and DFT-Based Dynamics and Chemical Shift Calculations (2003)

Goward, G. R., Sebastiani, Daniel, Schnell, Ingo, Spiess, Hans Wolfgang, Kim, H. D., Ishida, H.

A combination of molecular modeling, DFT calculations, and advanced solid-state NMR experiments is used to elucidate the supramolecular structure of a series of benzoxazine oligomers. Intramolecular...

Supramolecular Assembly of Dendritic Polymers Elucidated by 1H and 13C Solid-State MAS NMR Spectroscopy (2003)

Rapp, A., Schnell, Ingo, Sebastiani, Daniel, Brown, S. P., Percec, V., Spiess, Hans Wolfgang

Advanced solid-state NMR methods under fast magic-angle spinning (MAS) are used to study the structure and dynamics of large supramolecular systems, which consist of a polymer backbone with dendritic...

Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach (2003)

Sebastiani, Daniel, Rothlisberger, U.

During the last decade, Density Functional Theory (DFT) based approaches have advanced to the most prominent among first-principles quantum chemical methods. As computationally affordable tools to...

NMR chemical shifts in proton conducting crystals from first principles (2003)

Sebastiani, Daniel, Goward, G., Schnell, Ingo, Spiess, Hans Wolfgang

We compute the hydrogen 1H NMR chemical shift spectra of proton conducting crystals using a recently developed density functional theory method for systems under periodic boundary conditions....

Ab-initio calculations of NMR parameters in condensed phases (2003)

Sebastiani, Daniel

We review the development of electronic structure methods for the calculation of nuclear magnetic resonance (NMR) properties in condensed matter over the last years. The key element is the extension...

Is NMR the tool to characterize the structure of C-20 isomers? (2002)

Romero,A. H., Sebastiani,Daniel, Ramirez,R., Kiwi,M.

We investigate the feasibility of using nuclear magnetic resonance (NMR) chemical shift calculations as a tool to provide structural information for C-20 fullerene type molecules. NMR chemical shifts...

High-resolution solid-state NMR studies of imidazole-based proton conductors: Structure motifs and chemical exchange from H-1 NMR (2002)

Goward,G. R., Schuster,M. F. H., Sebastiani,Daniel, Schnell,Ingo, Spiess,Hans Wolfgang

High-resolution solid-state H-1 NMR under fast magic angle spinning is used for the first time to study proton conductivity. The materials of interest, ethylene oxide tethered imidazole heterocycles...

Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions (2002)

Sebastiani,Daniel, Parrinello,M.

We present a theoretical investigation of the hydrogen nuclear magnetic resonance (NMR) chemical shift and the magnetic susceptibility of normal and supercritical water usinf a recently developed ab...

NMR chemical shifts in periodic systems from first principles (2002)

Sebastiani,Daniel, Goward,G., Schnell,Ingo, Parrinello,M.

A recently developed ab-initio method for the calculation of NMR chemical shifts and magnetic susceptibilities in systems under periodic boundary conditions is presented and applied to a...

Is NMR the tool to characterize the structure of C-20 isomers? (2002)

Romero, A. H., Sebastiani, Daniel, Ramirez, R., Kiwi, M.

We investigate the feasibility of using nuclear magnetic resonance (NMR) chemical shift calculations as a tool to provide structural information for C-20 fullerene type molecules. NMR chemical shifts...

High-resolution solid-state NMR studies of imidazole-based proton conductors: Structure motifs and chemical exchange from H-1 NMR (2002)

Goward, G. R., Schuster, M. F. H., Sebastiani, Daniel, Schnell, Ingo, Spiess, Hans Wolfgang

High-resolution solid-state H-1 NMR under fast magic angle spinning is used for the first time to study proton conductivity. The materials of interest, ethylene oxide tethered imidazole heterocycles...

NMR chemical shifts in periodic systems from first principles (2002)

Sebastiani, Daniel, Goward, G., Schnell, Ingo, Parrinello, M.

A recently developed ab-initio method for the calculation of NMR chemical shifts and magnetic susceptibilities in systems under periodic boundary conditions is presented and applied to a...

Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions (2002)

Sebastiani, Daniel, Parrinello, M.

We present a theoretical investigation of the hydrogen nuclear magnetic resonance (NMR) chemical shift and the magnetic susceptibility of normal and supercritical water usinf a recently developed ab...

Development of a new ab-initio method for NMR chemical shifts in periodic systems (2001)

Sebastiani, Daniel

In dieser Dissertation wird eine neue Methode zur Berechnung von NMR chemischen Verschiebungen und magnetischen Suszeptibilitaetenin ausgedehnten Systemen unter periodischen Randbedingungen im...

Development of a new ab-initio method for NMR chemical shifts in periodic systems (2001)

Sebastiani, Daniel

In dieser Dissertation wird eine neue Methode zur Berechnung von NMR chemischen Verschiebungen und magnetischen Suszeptibilitaeten in ausgedehnten Systemen unter periodischen Randbedingungen im...

Development of a new ab initio approach for NMR chemical shifts in periodic systems / (2001)

Sebastiani, Daniel.

Stuttgart, University, Diss., 2001 (Nicht für den Austausch).

Daniel Sebastiani

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