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Archive
- NMR
Seminars and Workshops
The
National Ultrahigh-Field NMR Facility for Solids and Bruker Canada are pleased
to present the 6th Annual Solid-State NMR Workshop at the 94th Canadian Chemistry
Conference and Exhibition in Montreal (CSC
2011). The workshop will take place on Sunday afternoon, June 5, 2011
in
the Palais des congrès de Montréal.
This annual Canadian solid-state NMR event focuses on the latest developments
in solid-state NMR spectroscopy with emphasis on practical aspects and applications
in materials and life sciences. The workshop will be of interest not only
to NMR spectroscopists, but also to students and other researchers interested
in using modern NMR techniques in their research practice.
Download
the Workshop Program and Abstracts (PDF)
Workshop program
Session
1 (Palais, room 513D)
Chair Andreas Brinkmann (NRC Canada)
13:00-13:25
Stephen Hartman (Brock University) "NMR Studies of Nitrogen- and
Aluminum-doped Silicon Carbide Polytypes"
13:25-13:50 Luke O'Dell (Steacie Institute for Molecular Sciences,
NRC Canada) "New Possibilities for 14N Overtone NMR Spectroscopy"
13:50-14:15 Yining Huang (University of Western Ontario) "67Zn
Solid-State NMR Characterization of Zn Environments in Metal-Organic Frameworks"
14:15-14:40 Frank Engelke (Bruker Germany) "A Brief Discourse on Magic Angle Spinning Technology"
14:40-15:00
Coffee Break
Session 2 (Palais, room 513D)
Chair Gang Wu (Queen's)
15:00-15:25 Alexandre Arnold (Université du Québec à Montréal) "Structure Determination of Collagen and Silk-Type Environments in the Blue Mussel Mytilus Edulis Byssal Threads"
15:25-15:50 Patrick Walsh (The Hospital for Sick Children, University of Toronto) "Solid-State NMR Characterization of a Soluble Prion Protein Octamer"
15:50-16:15
Karen Johnston (University of Windsor) "A 35Cl Solid-State NMR
Study of Transition-Metal Organometallic Complexes Using Ultra-High Field
NMR"
16:15-16:40 Robert Attrell (University of Ottawa) "Chlorine-35
and Bromine-81 Solid-State NMR Spectroscopic Study of Haloanilinium Halide
Salts"
16:45 Reception sponsored by Bruker Canada
The
National Ultrahigh-Field NMR Facility for Solids and Bruker Canada are pleased
to present the 5th Annual Solid-State NMR Workshop at the 93rd Canadian Chemistry
Conference and Exhibition in Toronto (CSC
2010). The workshop will take place on Saturday afternoon, May 29,
2010 in the Metro Toronto Convention Centre MTCC.
This annual Canadian solid-state NMR event focuses on the latest developments
in solid-state NMR spectroscopy with emphasis on practical aspects and applications
in materials and life sciences. The workshop will be of interest not only
to NMR spectroscopists, but also to students and other researchers interested
in using modern NMR techniques in their research practice.
Download
the Workshop Program and Abstracts (PDF)
Workshop program
Session
1 (MTCC, room 203B)
Chair John Ripmeester (NRC Canada)
13:00-13:30
Scott Kroeker (University of Manitoba) "Further Adventures with
73Ge NMR of Solids: Halides and Oxides"
13:30-14:00 Andre Sutrisno (University of Western Ontario) "Natural
Abundance Solid-State 73Ge and 67Zn Wideline NMR Studies at Ultrahigh Magnetic
Field"
14:00-14:30 Leigh Spencer (McMaster University) "Materials
for Lithium Ion Batteries: A Solid-State NMR Analysis"
14:30-15:00 Fabien Aussenac (Bruker France) "Solid-State NMR Dynamic Nuclear Polarization at 263 GHz"
15:00-15:15
Coffee Break
Session 2 (MTCC, room 203B)
Chair Roderick Wasylishen (University of Alberta)
15:15-15:45 Alex Bain (McMaster University) "Probing Spectra of Big Quadrupoles"
15:45-16:15 Cory Widdifield (University of Ottawa) "Solid-State 127I NMR Spectroscopy and GIPAW DFT Calculations of Inorganic Iodide Systems: Structure, Symmetry, and 'Beyond Second-Order" Quadrupole-Induced Shifts"
16:15-16:45
Peter Pallister (Carleton University) "33S Ultrahigh-Field Solid-State
NMR and First Principles Calculations in Various Sulfate Systems"
16:45-17:15 Faciliy Users Meeting David Bryce & Victor
Terskikh "National Facility user survey results and overview of application
procedures"
17:15 Reception sponsored by Bruker Canada
Friday, September 4, 2009, at 11:30 am
University of Ottawa (D’Iorio Hall, room 214)
Prof. Gillian Goward (McMaster) "Ion Dynamics and Transport Phenomena in Materials for Energy Storage and Conversion" (inquire with David Bryce)
web: http://www.chemistry.mcmaster.ca/people/faculty/goward/index.html
Speaker:
Dr. Luke O’Dell, Department of Chemistry and Biochemistry, University
of Windsor, ON
Title:
New Methods for Broadband Excitation in Solid-State NMR of Quadrupolar Nuclei
Date: Wednesday April 15, 2009
Time: 1:30 pm
Location: M-40, Montreal Road
Friday November 7, 11:30 am
University of Ottawa (D’Iorio Hall, room 214)
Prof. Gang Wu (Queen's University) will present an NMR seminar. More details to follow.
web:
http://www.chem.queensu.ca/people/faculty/Wu/index.htm
SIMS Theory group seminar
100 Sussex, Room 2017, 13:30, Thursday, July 10th, 2008
Jochen Autschbach, University at Buffalo, State University of New York, 312 NSC, Buffalo, NY 14260-3000, USA (external link)
"Analzying shielding and spin-spin coupling tensors"
------------------------------------------------------------
Dr. Autschbach will be visiting theory group on July 9-11. If you would like
to arrange a meeting, please contact Serguei.Patchkovskii@nrc.ca
------------------------------------------------------------
Abstract
Ab-initio
computations are becoming increasingly important to support experimental efforts
to determine NMR shielding and spin-spin coupling tensors for elements from
all across the periodic table. Usually, computations just yield the result,
and it is up to the program's user to analyze why the tensor components have
that particular sign and magnitude predicted by the computation. We have recently
developed intuitive and easy-to-apply analysis tools that allow to decompose
shielding and J-coupling tensors that were computed within a general spin-orbit
relativistic theoretical framework into contributions from localized orbitals.
These orbitals yield the contributions from bond, lone pairs, and core orbitals,
to the computed property tensor. In particular, it is possible to analyze
the results in terms of the popular "natural" bond orbitals (NBOs)
and their associated localized MOs. Examples that will be discussed during
the talk are Pt chemical shifts and in particular the influence of Pt lone
pairs on the shifts, and J-coupling constants in small molecules and in a
Pt-Tl bonded complex. A related analysis for EFG tensors has also been developed.
We will discuss computations and analyses for Al EFG tensors.
M-40, Wednesday, June 18, 2008, 1:30 pm
Eric Ye, Department of Chemistry, McMaster University (external link)
"Studies of Proton Conductors Based on Nafion and Sulfonated Polyether Ether Ketone ( S-PEEK ) Using High-resolution Solid State NMR"
M-40, Wednesday, June 11, 2008, 1:30 pm
Luke O'Dell, Department of Chemistry and Biochemistry, University of Windsor (external link)
"New Methods for Faster Ultra-Wideline NMR"
Saturday,
May 24, 2008
Shaw Conference Centre, Salon 3
Edmonton, Alberta
Workshop
Program and Abstracts (download a PDF file)
Session
1, Chair Chris
Ratcliffe (NRC SIMS)
13:00 Welcome,
Victor Terskikh
(the 900 Facility)
13:10 André
Charbonneau (NRC IMSB) "SpectroGrid: Simple Remote Instrumentation
Using Open Source Technologies"
13:30 Robert
Schurko (University of Windsor)
"A Survey of Methods in Ultra-Wideline Solid-State NMR Spectroscopy"
14:00 Rebecca
Chapman (University of Ottawa) "Application of Chlorine-35/37 Solid-State
NMR and GIPAW Calculations to the study of the Chemical Shift and Electric
Field Gradient Tensors in Group 13 Chlorides"
14:30 Kris
Ooms (University of Delaware) "Vanadium-51 solid-state NMR spectroscopy
of biologically important complexes and proteins"
15:00 Coffee Break
Session 2, Chair David
Bryce (University of Ottawa)
15:15
Jochem
Struppe (Bruker BioSpin) "Adventures at high speed MAS"
15:45 Darren
Brouwer (NRC SIMS) "Solid-State Proton NMR at 900 MHz"
16:15 Jean-Paul Amoureux (Université des Sciences et Technologies de Lille) "New solid-state NMR methods to observe high-resolution proton spectra at fast and ultra-fast MAS"
17:00 Reception (Salon 4) sponsored by Bruker Canada
Workshop program :
13:00-13:15
Welcome
13:15-14:15 Keynote lecture, Tom Woo (University of Ottawa)
"A Practical Introduction to Solid State DFT Calculations with Periodic
Boundary Conditions and Plane Wave Basis Sets" (outline)
14:15-14:35 Igor Moudrakovski (NRC-SIMS) "NMR parameters
in small inorganics with CASTEP: first impressions"
14:35-14:55 David Bryce (University of Ottawa) "Comparison
of experimental Ca-43 and Cl-35/37 quadrupolar and chemical shift tensors
with those obtained from CASTEP"
15:00-15:15 Coffee Break
15:15-15:40 Darren Brouwer (NRC-SIMS) "Refinement of crystal
structures using ab initio calculations of NMR parameters"
15:40-16:05 Saman Alavi (University of Ottawa) "Computation
of NMR lineshape anisotropies of guest molecules in inclusion compounds: CO2
in large structure I clathrate cages"
16:05-16:30 Closing discussion, coffee, tour of the NMR Facilities
at M-40
Scope :
Quantum Chemical Calculations are becoming increasingly important in (solid-state) NMR research. It is now very common to see in research publications experimental NMR results supported by calculations. This is also being promoted by broader availability of quantum chemical computational software, which is also getting more user-friendly. And the computing power in most cases is no longer an issue.
There are several research groups currently using quantum chemical calculations in their NMR research, both at the University of Ottawa and at the National Research Council Canada. The idea behind this workshop is to get together in informal setting to discuss latest developments in this field, to exchange ideas and expertise, and to build closer collaboration contacts to mutual benefits of everybody involved. Of course everyone is welcome to attend, including students, non-NMR researchers, and folks from outside of NRC and UofO. The workshop will be hosted by the National Ultrahigh-Field NMR Facility for Solids and will be free of charge for participants.
If
successful, this workshop may become a semi-annual gathering, with a possibility
of bringing invited speakers and software developers as requested by participants.
If you have any questions or suggestions you may contact David Bryce (University of Ottawa) or Igor Moudrakovski (NRC-SIMS), who is organizing this workshop on behalf of the corresponding institutions.
Keynote lecture, Tom Woo (University of Ottawa, external
link)
"A Practical Introduction to Solid State DFT Calculations with Periodic
Boundary Conditions and Plane Wave Basis Sets"
Abstract: Performing molecular DFT calculations with Gaussian basis sets is now common place. However, solid state DFT calculations of periodic systems are often performed with very different technologies. For example, so-called plane wave basis sets or similar are often used. The current state-of-the art solid state NMR calculations with the CASTEP or CPMD packages use these technologies. In this tutorial, an introduction to solid state DFT calculations will be given. No back ground in solid state physics will be assumed, and there will be an emphasis on the practical aspects of performing such calculations.
M-40, Monday, October 22, 2:00pm
Yong Ba, Department of Chemistry and Biochemistry, California State University Los Angeles (external link)
"Electron spin induced F-19 relaxation NMR and the modeling of drug loaded Rf-PEG micelle"