scholarly journals The RCI server: rapid and accurate calculation of protein flexibility using chemical shifts

2007 ◽  
Vol 35 (Web Server) ◽  
pp. W531-W537 ◽  
Author(s):  
M. V. Berjanskii ◽  
D. S. Wishart
Keyword(s):  
Chemical Shifts ◽  
Protein Flexibility ◽  
Accurate Calculation

scholarly journals Evaluating electronic structure methods for accurate calculation of 19 F chemical shifts in fluorinated amino acids

2017 ◽  
Vol 38 (30) ◽  
pp. 2605-2617 ◽  
Author(s):  
Jayangika N. Dahanayake ◽  
Chandana Kasireddy ◽  
Jonathan M. Ellis ◽  
Derek Hildebrandt ◽  
Olivia A. Hull ◽  
...  
Keyword(s):  
Amino Acids ◽  
Electronic Structure ◽  
Chemical Shifts ◽  
Accurate Calculation ◽  
Fluorinated Amino Acids ◽  
Electronic Structure Methods

Accurate calculation of31P NMR chemical shifts in polyoxometalates

2015 ◽  
Vol 17 (14) ◽  
pp. 8723-8731 ◽  
Author(s):  
Magda Pascual-Borràs ◽  
Xavier López ◽  
Josep M. Poblet
Keyword(s):  
Chemical Shifts ◽  
Basis Set ◽  
Accurate Calculation ◽  
Nmr Chemical Shifts

We search for an optimal DFT/basis set combination for computationally reproducing31P NMR chemical shifts in polyoxometalates.

Accurate Calculation, Prediction, and Assignment of3He NMR Chemical Shifts of Helium-3-Encapsulated Fullerenes and Fullerene Derivatives

2003 ◽  
Vol 68 (17) ◽  
pp. 6732-6738 ◽  
Author(s):  
Guan-Wu Wang ◽  
Xin-Hao Zhang ◽  
Huan Zhan ◽  
Qing-Xiang Guo ◽  
Yun-Dong Wu
Keyword(s):  
Chemical Shifts ◽  
Accurate Calculation ◽  
Fullerene Derivatives ◽  
Nmr Chemical Shifts ◽  
Helium 3

Accurate Calculation of Chemical Shifts in Highly Dynamic H2@C60through an Integrated Quantum Mechanics/Molecular Dynamics Scheme

2011 ◽  
Vol 13 (10) ◽  
pp. 2528-2531 ◽  
Author(s):  
Gonzalo Jiménez-Osés ◽  
José I. García ◽  
Francisco Corzana ◽  
José Elguero
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Chemical Shifts ◽  
Accurate Calculation

Towards the Accurate Calculation of183W NMR Chemical Shifts in Polyoxometalates: The Relevance of the Structure

2010 ◽  
Vol 5 (1) ◽  
pp. 97-104 ◽  
Author(s):  
Laia Vilà-Nadal ◽  
José Pedro Sarasa ◽  
Antonio Rodríguez-Fortea ◽  
Joan Igual ◽  
Leonid P. Kazansky ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Accurate Calculation ◽  
Nmr Chemical Shifts

Microstructure and reactivity of small metal particles: The role of Ce additives

1992 ◽  
Vol 50 (1) ◽  
pp. 318-319
Author(s):  
L.D. Schmidt ◽  
K. R. Krause ◽  
J. M. Schwartz ◽  
X. Chu
Keyword(s):  
Atmospheric Pressure ◽  
Noble Metals ◽  
Mixed Oxides ◽  
Catalytic Properties ◽  
Chemical Shifts ◽  
Catalytic Converter ◽  
Structural Evolution ◽  
Single Particles ◽  
Small Metal Particles

The evolution of microstructures of 10- to 100-Å diameter particles of Rh and Pt on SiO2 and Al2O3 following treatment in reducing, oxidizing, and reacting conditions have been characterized by TEM. We are able to transfer particles repeatedly between microscope and a reactor furnace so that the structural evolution of single particles can be examined following treatments in gases at atmospheric pressure. We are especially interested in the role of Ce additives on noble metals such as Pt and Rh. These systems are crucial in the automotive catalytic converter, and rare earths can significantly modify catalytic properties in many reactions. In particular, we are concerned with the oxidation state of Ce and its role in formation of mixed oxides with metals or with the support. For this we employ EELS in TEM, a technique uniquely suited to detect chemical shifts with ∼30Å resolution.

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