NMR chemical shifts in periodic systems from first principles Conferences

authors

• Sebastiani, Daniel
• Goward, Gillian Ruth
• Schnell, Ingo
• Parrinello, Michele

status

• published 

publication date

• August 2002

has subject area

• 01 Mathematical Sciences (FoR)
• 02 Physical Sciences (FoR)
• 08 Information and Computing Sciences (FoR)
• Nuclear & Particles Physics (Science Metrix)

published in

• Computer Physics Communications  Journal

presented at event

• Europhysics Conference on Computational Physics (CCP 2001)  Conference

keywords

• Computer Science
• Computer Science, Interdisciplinary Applications
• DENSITY
• Physical Sciences
• Physics
• Physics, Mathematical
• Science & Technology
• Technology
• ab initio NMR chemical shifts
• density functional theory
• imidazole crystal
• periodic boundary conditions

Digital Object Identifier (DOI)

• 10.1016/s0010-4655(02)00378-8

start page

• 707

end page

• 710

volume

• 147

issue

• 1-2