Computational Chemistry - Experiments in the Computer

2009

• J. Schmidt, J. VandeVondele, I.-F. Kuo, D. Sebastiani, J.I. Siepmann, J. Hutter and Christopher J. Mundy:
  

  Isobaric-Isothermal Molecular Dynamics Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

  
  J. Phys. Chem. B 113, 11959-11964 (2009)

• C. Moon, G. Brunklaus, D. Sebastiani, Y. Rudzevich, V. Böhmer and H.W. Spiess:
  

  Solid-State NMR and Computational Studies of Tetratolyl Urea Calix[4]arene Inclusion Compounds

  
  Phys. Chem. Chem. Phys. 11, 9241-9249 (2009)

• D. Sebastiani:
  

  Trendbericht Theoretische Chemie: Car-Parrinello Molecular Dynamics

  
  Nachr. Chemie 57, 307-309 (2009)
  
  
  
  
  
  

• S. Komin and D. Sebastiani:
  

  Optimization of capping potentials for spectroscopic parameters in hybrid QM/MM calculations

  
  J. Chem. Theory Comp., 5, 1490-1498 (2009)

• M. R. Hansen, S. Sekharan, R. Graf and D. Sebastiani:
  

  Columnar Packing Motifs of Functionalized Perylene Derivatives: Local Molecular Order Despite Long-Range Disorder

  
  J. Am. Chem. Soc. 131, 5251-5256 (2009)

2008

• J. Schmidt, J. Hutter, HW. Spiess and D. Sebastiani:
  

  Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles

  
  ChemPhysChem 9, 2313-2316 (2008)

• D. Sebastiani and K. N. Kudin:
  

  Response Properties of Carbon Nanotubes in Magnetic Fields

  
  ACS Nano 2, 661-668 (2008)

• U. Röhrig and D. Sebastiani:
  

  NMR Chemical Shifts of the Rhodopsin Chromophore in the Dark State and in Bathorhodopsin: a Hybrid QM/MM Molecular Dynamics Study

  
  J. Phys. Chem. B 112, 1267-1274 (2008)

2007

• Y.J. Lee, T. Murakhtina, D. Sebastiani and H.W. Spiess:
  

  ²H Solid state NMR of mobile protons: It is not always the simple way

  
  J. Am. Chem. Soc. 129, 12406-12407 (2007)

• M. Takase, V. Enkelmann, D. Sebastiani, M. Baumgarten and K. Müllen:
  

  Annularly-fused Hexapyrrolohexaazacoronenes: A Multiple Interior Nitrogen-containing pi-System with Stable Oxidation States

  
  Angew. Chem. Intl. Ed. 46, 5524-5527 (2007)

• Y.J. Lee, B. Bingöl, T. Murakhtina, D. Sebastiani, W.H. Meyer, G. Wegner and H.W. Spiess:
  

  High Resolution Solid State NMR Studies of Poly(vinyl phosphonic acid) Proton Conducting Polymer: Molecular Structure and Proton Dynamics

  
  J. Phys. Chem. B 111, 9711-9721 (2007)

• G. Brunklaus, A. Koch, D. Sebastiani and H.W. Spiess:
  

  Selectivity of Guest-Host Interactions in Self-assembled Hydrogen-bonded Nanostructures Observed by NMR

  
  Phys. Chem. Chem. Phys. 9, 4545-4551 (2007)

• J.A. Morrone, V. Srinivasan, D. Sebastiani and R. Car:
  

  The Proton Momentum Distribution in Water: An Open Path Integral Molecular Dynamics Study

  
  J. Chem. Phys. 126, 234504 (2007)

• S. Komin, C. Gossens, I. Tavernelli, U. Rothlisberger and D. Sebastiani:
  

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

  
  J. Phys. Chem. B 111, 5225-5232 (2007)

2006

• T. Murakhtina, J. Heuft, E.J. Meijer and D. Sebastiani:
  

  First-principles and experimental ¹H NMR signatures of solvated ions: the case of HCl(aq)

  
  ChemPhysChem 7, 2578-2584 (2006)
• J. Schmidt, A. Hoffmann, H. W. Spiess and D. Sebastiani:
  

  Bulk Chemical Shifts in Hydrogen Bonded Systems from First Principles Calculations and Solid-State-NMR

  
  J. Phys. Chem. B 110, 23204-23210 (2006)
• R. Acosta, L. Agulles-Pedros, S. Komin, D. Sebastiani, H. W. Spiess and P. Blümler:
  

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

  
  Phys. Chem. Chem. Phys. 8, 4182-4188 (2006)
• M. Kastler, J. Schmidt, W. Pisula, D. Sebastiani, and K. Müllen:
  

  From Armchair to Zigzag Peripheries in Nanographenes

  
  J. Am. Chem. Soc. 128, 9526-9534 (2006)
• T. Murakhtina, L. Delle Site and D. Sebastiani:
  

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

  
  ChemPhysChem 7, 1215-1219 (2006)
• D. Sebastiani:
  

  Current Densities and Nucleus Independent Chemical Shift Maps (NICS) from Reciprocal Space Density Functional Perturbation Theory Calculations

  
  ChemPhysChem 7, 164-175 (2006)

2005

• J. Schmidt and D. Sebastiani:
  

  Anomalous temperature dependence of nuclear quadrupole interactions in strongly hydrogen bonded systems from First Principles

  
  J. Chem. Phys. 123, 074501 (2005)
• O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger and D. Sebastiani:
  

  Performance of optimized atom centered potentials for weakly bonded systems using density functional theory

  
  Phys. Rev. B 71, 195119 (2005)
• O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger and D. Sebastiani:
  

  Variational optimization of effective atom centered potentials for molecular properties

  
  J. Chem. Phys. 122, 014113 (2005)
  
• D. Sebastiani:
  

  Crystalline diamond polymorphs analyzed with first-principles ¹³C NMR chemical shifts

  
  Int. J. Quant. Chem., 101, 849-853 (2005)
• D. Sebastiani and L. Delle Site:
  

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

  
  J. Chem. Theory Comp. 1, 78-82 (2005)

2004

• O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger and D. Sebastiani:
  

  Optimization of Effective Atom Centered potentials for London Dispersion Forces in Density Functional Theory

  
  Phys. Rev. Lett. 93, 153004 (2004)
• B. Kirchner and D. Sebastiani:
  

  Visualizing Degrees of Aromaticity for different Barbaralane Systems

  
  J. Phys. Chem. A 108, 11728 (2004)
  
• L. Delle Site and D. Sebastiani:
  

  Effect of a step defect on the adsorption of benzene on a (221) surface of nickel

  
  Phys. Rev. B 70, 115401 (2004)
• A. Hoffmann, D. Sebastiani, E.Sugiono, S. Yun, K.S. Kim, H.W. Spiess and I. Schnell:
  

  Solvent Molecules Trapped in Supramolecular Organic Nanotubes: A Combined Solid-State NMR and DFT Study

  
  Chem. Phys. Lett. 388, 164-169 (2004)
• D. Sebastiani and U. Rothlisberger:
  

  Nuclear Magnetic Resonance (NMR) Chemical Shifts From Hybrid DFT QM/MM Calculations

  
  J. Phys. Chem. B, 108, 2807-2815 (2004)

2003

• A. Rapp, I. Schnell, D. Sebastiani, S.P. Brown, V. Percec and H.W. Spiess:
  

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

  
  J. Am. Chem. Soc., 125, 13284-13297 (2003)
  
• D. Sebastiani:
  

  Ab-initio calculations of NMR parameters in condensed phases

  (brief review)
  Mod. Phys. Lett. B 17, 1301-1319 (2003)
• T.M. Alam, T.A. Friedmann, P.A. Schultz and D. Sebastiani:
  

  Low-temperature annealing in tetrahedral amorphous carbon thin films observed by ¹³C NMR spectroscopy

  
  Phys. Rev. B, 67, 245309 (2003)
• G. Goward, D. Sebastiani, I. Schnell, H.W. Spiess, H.D. Kim and H. Ishida:
  

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

  
  J. Am. Chem. Soc., 125, 5792-5800 (2003)
• D. Sebastiani, G. Goward, I. Schnell, H.W. Spiess:
  

  NMR chemical shifts in proton conducting crystals from first principles

  
  J. Mol. Struc. (THEOCHEM), 625, 283-288 (2003)
• D. Sebastiani and U. Rothlisberger:
  

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

  
  (invited article) in P. Carloni, F. Alber: Medicinal Quantum Chemistry (Series: Methods and Principles in Medicinal Chemistry, Series Editors: R. Mannhold, H. Kubiny, G. Folkers) Wiley-VCH, Weinheim, pages 5-39 (2003)

2002

• A.H. Romero, D. Sebastiani, Ramirez, M. Kiwi:
  

  Is NMR the tool to characterize the structure of C20 isomers?

  
  Chem. Phys. Lett. 366, 134 (2002)
• G.R. Goward, M.F.H. Schuster, D. Sebastiani, I. Schnell, H.W. Spiess:
  

  High-Resolution Solid-State NMR Studies of Imidazole-Based Proton Conductors: Structure Motifs and Chemical Exchange from ¹H-NMR

  
  J. Phys. Chem. B, 106, 9322 (2002)
• D. Sebastiani, M. Parrinello:
  

  Ab-initio study of NMR chemical shifts of water under liquid and supercritical conditions

  
  ChemPhysChem, 3, 675 (2002)
• D. Sebastiani, G. Goward, I. Schnell, M. Parrinello:
  

  NMR chemical shifts in periodic systems from first principles

  
  Comp. Phys. Comm., 147, 707 (2002).

2001

• D. Benoit, D. Sebastiani, M. Parrinello:
  

  Accurate Total Energies without Self-Consistency

  
  Phys. Rev. Lett. 87, 226401 (2001)
• S. Piana, D. Sebastiani, P. Carloni, M. Parrinello:
  

  Ab initio molecular dynamics based assignment of the protonation state of pepstatin A / HIV-I protease cleavage site

  
  J. Am. Chem. Soc. 123, 8730 (2001)
• D. Sebastiani, M. Parrinello:
  

  A new ab-initio approach for the calculation of NMR chemical shifts in periodic systems

  
  J. Phys. Chem. A 105, 1951 (2001)

2000

• A.Putrino, D. Sebastiani, M. Parrinello:
  

  Generalized variational density functional perturbation theory

  
  J. Chem. Phys. 113, 7192 (2000)