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 ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Crystalline Materials ◽  
Complex Fluoride ◽  
Nmr Parameters ◽  
Factors Influencing ◽  
System P ◽  
Insight Into

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

Relativistic DFT Calculations of Polyoxotungstate 183W NMR Spectra: Insight into their Solution Structure

ChemPhysChem ◽  
2003 ◽  
Vol 4 (5) ◽  
pp. 517-519 ◽  
Author(s):  
Alessandro Bagno ◽  
Marcella Bonchio ◽  
Andrea Sartorel ◽  
Gianfranco Scorrano
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Solution Structure ◽  
Relativistic Dft ◽  
Insight Into

Analysis of Demographics and Factors Influencing Student Choice of Major at Five Universities

HortScience ◽  
1998 ◽  
Vol 33 (3) ◽  
pp. 510b-510
Author(s):  
Tammy Kohlleppel ◽  
Jennifer C. Bradley ◽  
Jayne Zajicek
Keyword(s):  
Student Satisfaction ◽  
Undergraduate Students ◽  
The United States ◽  
Student Choice ◽  
Student Interest ◽  
Post Secondary ◽  
Choice Of Major ◽  
Factors Influencing ◽  
University History ◽  
Insight Into

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.

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

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.

Predicting13C NMR Spectra by DFT Calculations

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

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

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.

Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate

2008 ◽  
Vol 46 (6) ◽  
pp. 518-524 ◽  
Author(s):  
Alessandro Bagno ◽  
Federico Rastrelli ◽  
Giacomo Saielli
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Uridine Monophosphate

scholarly journals High-efficiency photocatalytic CO2 reduction in organic–aqueous system: a new insight into the role of water

RSC Advances ◽  
2018 ◽  
Vol 8 (7) ◽  
pp. 3798-3802 ◽  
Author(s):  
Jinliang Lin ◽  
Rongying Liao ◽  
Junli Xu
Keyword(s):  
High Efficiency ◽  
Co2 Reduction ◽  
Liquid System ◽  
Aqueous System ◽  
Binary Liquid System ◽  
Binary Liquid ◽  
System A ◽  
System P ◽  
Insight Into

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

31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

2018 ◽  
Vol 47 (27) ◽  
pp. 8884-8891 ◽  
Author(s):  
Stefano Todisco ◽  
Giacomo Saielli ◽  
Vito Gallo ◽  
Mario Latronico ◽  
Antonino Rizzuti ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Spin Orbit ◽  
Dft Studies ◽  
Relativistic Dft

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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