Free Radical Conformations and Conversions in X-Irradiated Single Crystals ofl-Cysteic Acid by Electron Magnetic Resonance and Density Functional Theory Studies

Free Radical ◽

Magnetic Resonance ◽

Single Crystals ◽

Density Functional ◽

Cysteic Acid ◽

Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-Irradiated β-d-Fructose Single Crystals

The Journal of Physical Chemistry A ◽

10.1021/jp107777v ◽

2010 ◽

Vol 114 (47) ◽

pp. 12417-12426 ◽

Cited By ~ 10

Author(s):

Mihaela Adeluta Tarpan ◽

Ewald Pauwels ◽

Henk Vrielinck ◽

Michel Waroquier ◽

Freddy Callens

Keyword(s):

Magnetic Resonance ◽

Single Crystals ◽

Density Functional ◽

Room Temperature ◽

Density Functional Theory Study ◽

Radiation-induced defects in sucrose single crystals, revisited: A combined electron magnetic resonance and density functional theory study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.09.033 ◽

2008 ◽

Vol 69 (5) ◽

pp. 1372-1383 ◽

Cited By ~ 18

Author(s):

H. De Cooman ◽

E. Pauwels ◽

H. Vrielinck ◽

A. Dimitrova ◽

N. Yordanov ◽

...

Keyword(s):

Magnetic Resonance ◽

Single Crystals ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Radiation Induced ◽

Induced Defects

Combined Electron Magnetic Resonance and Density Functional Theory Study of 10 K X-Irradiated β-d-Fructose Single Crystals

The Journal of Physical Chemistry A ◽

10.1021/jp7119284 ◽

2008 ◽

Vol 112 (17) ◽

pp. 3898-3905 ◽

Cited By ~ 12

Author(s):

Mihaela Tarpan ◽

Einar Sagstuen ◽

Ewald Pauwels ◽

Henk Vrielinck ◽

Michel Waroquier ◽

...

Keyword(s):

Magnetic Resonance ◽

Single Crystals ◽

Density Functional ◽

Density Functional Theory Study ◽

Identification and Conformational Study of Stable Radiation-Induced Defects in Sucrose Single Crystals using Density Functional Theory Calculations of Electron Magnetic Resonance Parameters

The Journal of Physical Chemistry B ◽

10.1021/jp712004g ◽

2008 ◽

Vol 112 (24) ◽

pp. 7298-7307 ◽

Cited By ~ 20

Author(s):

H. De Cooman ◽

E. Pauwels ◽

H. Vrielinck ◽

E. Sagstuen ◽

F. Callens ◽

...

Keyword(s):

Magnetic Resonance ◽

Single Crystals ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Conformational Study ◽

Functional Theory ◽

Magnetic Resonance Parameters ◽

Radiation Induced ◽

Induced Defects

Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00979 ◽

2021 ◽

Vol 17 (2) ◽

pp. 826-840

Author(s):

Pablo A. Unzueta ◽

Chandler S. Greenwell ◽

Gregory J. O. Beran

Keyword(s):

Machine Learning ◽

Magnetic Resonance ◽

Density Functional ◽

Chemical Shifts ◽

Functional Theory ◽

Nuclear Magnetic

Density Functional Theory Calculations of the Nuclear Magnetic Resonance Parameters for Two Dihydrochalcones

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2012.2123 ◽

2012 ◽

Vol 9 (7) ◽

pp. 953-956 ◽

Cited By ~ 2

Author(s):

Silvana deO. Silva ◽

MarivaldoJ. C. Corrêa ◽

HeribertoR. Bitencourt ◽

Waldinei Rosa Monteiro ◽

Jerônimo Lameira ◽

...

Keyword(s):

Magnetic Resonance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Resonance Parameters ◽

Magnetic Resonance Parameters ◽

Nuclear Magnetic

Orientational order in liquid crystals by combiningH2andC13nuclear magnetic resonance spectroscopy and density functional theory calculations

Physical Review E ◽

10.1103/physreve.82.041702 ◽

2010 ◽

Vol 82 (4) ◽

Cited By ~ 9

Author(s):

Lucia Calucci ◽

Marco Geppi ◽

Alberto Marini ◽

Carlo Alberto Veracini

Keyword(s):

Liquid Crystals ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Density Functional ◽

Orientational Order ◽

Density Functional Theory Calculations ◽

Resonance Spectroscopy ◽

Features of Parametric Point Nuclear Magnetic Resonance of Metals Implantation on Boron Nitride Nanotube by Density Functional Theory/Electron Paramagnetic Resonance

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2014.3653 ◽

2014 ◽

Vol 11 (11) ◽

pp. 2393-2398

Author(s):

F. Mollaamin

Keyword(s):

Electron Paramagnetic Resonance ◽

Magnetic Resonance ◽

Boron Nitride ◽

Density Functional ◽

Boron Nitride Nanotube ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.2749509 ◽

2007 ◽

Vol 127 (5) ◽

pp. 054103 ◽

Cited By ~ 76

Author(s):

Jörg Kussmann ◽

Christian Ochsenfeld

Keyword(s):

Magnetic Resonance ◽

Density Functional ◽

Chemical Shifts ◽

Linear Scaling ◽

Scaling Method ◽

Functional Theory ◽

Atomic Orbitals ◽

Hartree Fock

Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello calculations

Computer Physics Communications ◽

10.1016/j.cpc.2013.03.003 ◽

2013 ◽

Vol 184 (8) ◽

pp. 1827-1833 ◽

Cited By ~ 15

Author(s):

Nicola Varini ◽

Davide Ceresoli ◽

Layla Martin-Samos ◽

Ivan Girotto ◽

Carlo Cavazzoni

Keyword(s):

Magnetic Resonance ◽

Dft Calculations ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional ◽

Resonance Hybrid ◽

Nuclear Magnetic