Integrating Density Functional Theory Calculations with Vibrational and Nuclear Magnetic Resonance Spectroscopy

Magnetic Resonance ◽

Density Functional ◽

Resonance Spectroscopy ◽

Functional Theory ◽

Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs

Journal of Pharmaceutical Sciences ◽

10.1002/jps.24641 ◽

2016 ◽

Vol 105 (9) ◽

pp. 2648-2655 ◽

Cited By ~ 2

Author(s):

Carlos A. Rezende ◽

Rosane A.S. San Gil ◽

Leandro B. Borré ◽

José Ricardo Pires ◽

Viviane S. Vaiss ◽

...

Keyword(s):

Magnetic Resonance ◽

Density Functional ◽

Resonance Spectroscopy ◽

Functional Theory ◽

Complexation in situ of 1‐methylpiperidine, 1,2‐dimethylpyrrolidin, and 1,2‐dimethylpiperidine with rhodium(II) tetracarboxylates: Nuclear magnetic resonance spectroscopy, chiral recognition, and density functional theory studies

Chirality ◽

10.1002/chir.23345 ◽

2021 ◽

Vol 33 (10) ◽

pp. 660-674

Author(s):

Agnieszka Sadlej ◽

Jarosław Jaźwiński

Keyword(s):

Magnetic Resonance ◽

Density Functional ◽

Chiral Recognition ◽

Resonance Spectroscopy ◽

Functional Theory

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 ◽

Functional Theory ◽

Resonance Parameters ◽

Magnetic Resonance Parameters ◽

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 ◽

Density Functional ◽

Orientational Order ◽

Resonance Spectroscopy ◽

Functional Theory

Probing the oxygen environment in UO22+ by solid-state O17 nuclear magnetic resonance spectroscopy and relativistic density functional calculations

The Journal of Chemical Physics ◽

10.1063/1.3308499 ◽

2010 ◽

Vol 132 (8) ◽

pp. 084501 ◽

Cited By ~ 10

Author(s):

Herman Cho ◽

Wibe A. de Jong ◽

Chuck Z. Soderquist

Keyword(s):

Solid State ◽

Magnetic Resonance ◽

Density Functional Calculations ◽

Density Functional ◽

Resonance Spectroscopy ◽

Oxygen Environment ◽

Gallium preference for the occupation of tetrahedral sites in Lu3(Al5-xGax)O12 multicomponent garnet scintillators according to solid-state nuclear magnetic resonance and density functional theory calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.10.027 ◽

2019 ◽

Vol 126 ◽

pp. 93-104 ◽

Cited By ~ 5

Author(s):

Yu.O. Zagorodniy ◽

V. Chlan ◽

H. Štěpánková ◽

Y. Fomichov ◽

J. Pejchal ◽

...

Keyword(s):

Solid State ◽

Magnetic Resonance ◽

Density Functional ◽

Functional Theory ◽

Tetrahedral Sites ◽

Effect of rotation and vibration on nuclear magnetic resonance chemical shifts: Density functional theory calculations

The Journal of Chemical Physics ◽

10.1063/1.478619 ◽

1999 ◽

Vol 110 (15) ◽

pp. 7153-7159 ◽

Cited By ~ 17

Author(s):

Benoit Cromp ◽

Tucker Carrington ◽

Dennis R. Salahub ◽

Olga L. Malkina ◽

Vladimir G. Malkin

Keyword(s):

Magnetic Resonance ◽

Density Functional ◽

Chemical Shifts ◽

Functional Theory ◽

Structure and Dynamics of [3.3]Paracyclophane As Studied by Nuclear Magnetic Resonance and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp106533n ◽

2010 ◽

Vol 114 (38) ◽

pp. 10467-10473 ◽

Cited By ~ 15

Author(s):

Helena Dodziuk ◽

Sławomir Szymański ◽

Jarosław Jaźwiński ◽

Maciej E. Marchwiany ◽

Henning Hopf

Keyword(s):

Magnetic Resonance ◽

Density Functional ◽

Functional Theory ◽

Structure And Dynamics ◽

Structural characterization of a crude oil by one and two dimensional nuclear magnetic resonance spectroscopy

Journal de Chimie Physique ◽

10.1051/jcp/1992890533 ◽

1992 ◽

Vol 89 ◽

pp. 533-539 ◽

Cited By ~ 2

Author(s):

G Dosseh ◽

B Rousseau ◽

AH Fuchs

Keyword(s):

Magnetic Resonance ◽

Crude Oil ◽

Structural Characterization ◽

Resonance Spectroscopy ◽

Two Dimensional ◽

Radiophysics Methods of the Substance Structure Investigation: Selective Nuclear Magnetic Resonance Spectroscopy

Физические основы приборостроения ◽

10.25210/jfop-1605-099106 ◽

2016 ◽

Vol 5 (5) ◽

pp. 99-106

Author(s):

M.G. Morozov ◽

◽

Yu.E. Chennysh ◽

Keyword(s):

Magnetic Resonance ◽

Resonance Spectroscopy ◽

Structure Investigation ◽