Insight into the factors influencing NMR parameters in crystalline materials from the KF–YF3binary system

2019 ◽  
Vol 48 (2) ◽  
pp. 587-601 ◽  
Author(s):  
Jamal Dabachi ◽  
Monique Body ◽  
Jens Dittmer ◽  
Aydar Rakhmatullin ◽  
Franck Fayon ◽  
...  

DFT calculations help to assign the19F,89Y and39K NMR spectra of complex fluoride materials, leading to insight into the factors influencing NMR parameters.

ChemPhysChem ◽  
2003 ◽  
Vol 4 (5) ◽  
pp. 517-519 ◽  
Author(s):  
Alessandro Bagno ◽  
Marcella Bonchio ◽  
Andrea Sartorel ◽  
Gianfranco Scorrano

HortScience ◽  
1998 ◽  
Vol 33 (3) ◽  
pp. 510b-510
Author(s):  
Tammy Kohlleppel ◽  
Jennifer C. Bradley ◽  
Jayne Zajicek

In recent years horticulture programs at universities across the United States have experienced a decline in student numbers. Researchers at the Univ. of Florida and Texas A&M Univ. have developed a survey to gain insight into the influences on undergraduate students who major in horticulture. Five universities participated in the survey of undergraduate horticulture programs, these include the Univ. of Florida, Texas A&M Univ., Oklahoma State Univ., Univ. of Tennessee, and Kansas State Univ. Approximately 600 surveys were sent to the schools during the 1997 fall semester. The questionnaires were completed by horticulture majors and nonmajors taking classes in the horticulture departments. The survey consisted of two main sections. The first section examined student demographic information, high school history, university history and horticulture background and was completed by all students. Only horticulture majors completed the second section, which examined factors influencing choice of horticulture as a major. Results examine fundamental predictors in promoting student interest in horticulture, demographic variables that may influence student choice of major, and student satisfaction and attitude toward current collegiate horticulture programs. Findings from this study will provide insight into the status of post-secondary horticulture education and assist in identifying methods to increase student enrollment in horticulture programs across the country.


CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.


2003 ◽  
Vol 107 (46) ◽  
pp. 9964-9973 ◽  
Author(s):  
Alessandro Bagno ◽  
Federico Rastrelli ◽  
Giacomo Saielli
Keyword(s):  

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.


2008 ◽  
Vol 46 (6) ◽  
pp. 518-524 ◽  
Author(s):  
Alessandro Bagno ◽  
Federico Rastrelli ◽  
Giacomo Saielli

RSC Advances ◽  
2018 ◽  
Vol 8 (7) ◽  
pp. 3798-3802 ◽  
Author(s):  
Jinliang Lin ◽  
Rongying Liao ◽  
Junli Xu

A high efficiency photocatalytic conversion of CO2 into CO has been achieved by construction of a binary liquid system.


2018 ◽  
Vol 47 (27) ◽  
pp. 8884-8891 ◽  
Author(s):  
Stefano Todisco ◽  
Giacomo Saielli ◽  
Vito Gallo ◽  
Mario Latronico ◽  
Antonino Rizzuti ◽  
...  

31P and 195Pt solid state NMR spectra on anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under CP/MAS conditions (31P) or with the CP/CPMG pulse sequence (195Pt) and compared to data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA Spin Orbit level.


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