Stereochemistry of Complex Marine Natural Products by Quantum Mechanical Calculations of NMR Chemical Shifts: Solvent and Conformational Effects on Okadaic Acid

Nmr Chemical Shifts ◽

Conformational Effects

Structural determination of complex natural products by quantum mechanical calculations of 13C NMR chemical shifts: development of a parameterized protocol for terpenes

Journal of Molecular Modeling ◽

10.1007/s00894-016-3045-6 ◽

2016 ◽

Vol 22 (8) ◽

Cited By ~ 4

Author(s):

Ana Carolina Ferreira de Albuquerque ◽

Daniel Joras Ribeiro ◽

Mauro Barbosa de Amorim

Keyword(s):

Natural Products ◽

13C Nmr ◽

Chemical Shifts ◽

Quantum Mechanical ◽

Structural Determination ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

Structural Determination of Complex Natural Products by Quantum Mechanical Calculations of ¹³C NMR Chemical Shifts: Development of a Parameterized Protocol for Terpenes

Revista Processos Químicos ◽

10.19142/rpq.v9i18.250 ◽

2015 ◽

Vol 9 (18) ◽

pp. 36-39

Author(s):

Ana Carolina Ferreira de Albuquerque ◽

Daniel Joras Ribeiro ◽

Mauro Barbosa de Amorim

Keyword(s):

Natural Products ◽

Chemical Shifts ◽

Quantum Mechanical ◽

Structural Determination ◽

Nmr Chemical Shifts ◽

C Nmr

Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.01.007 ◽

2015 ◽

Vol 1086 ◽

pp. 43-48 ◽

Cited By ~ 6

Author(s):

Yuemin Liu ◽

Thomas Junk ◽

Yucheng Liu ◽

Nianfeng Tzeng ◽

Richard Perkins

Keyword(s):

Chemical Shifts ◽

Quantum Mechanical ◽

Ab-initio Quantum Mechanical Calculations of NMR Chemical Shifts in Nucleic Acids Constituents III Chemical Shift Variations due to Base Stacking

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.1986.10507648 ◽

1986 ◽

Vol 4 (1) ◽

pp. 99-110 ◽

Cited By ~ 12

Author(s):

C. Giessner-Prettre

Keyword(s):

Chemical Shift ◽

Nucleic Acids ◽

Ab Initio ◽

Chemical Shifts ◽

Quantum Mechanical ◽

Base Stacking ◽

Quantum Mechanical Calculations of Conformationally Relevant1H and13C NMR Chemical Shifts of N-, O-, and S-Substituted Calixarene Systems

Chemistry - A European Journal ◽

10.1002/chem.200700238 ◽

2007 ◽

Vol 13 (25) ◽

pp. 7185-7194 ◽

Cited By ~ 26

Author(s):

Giuseppe Bifulco ◽

Raffaele Riccio ◽

Carmine Gaeta ◽

Placido Neri

Keyword(s):

Chemical Shifts ◽

Quantum Mechanical ◽

Quantum mechanical calculations on cellulose–water interactions: structures, energetics, vibrational frequencies and NMR chemical shifts for surfaces of Iα and Iβ cellulose

Cellulose ◽

10.1007/s10570-013-0029-x ◽

2013 ◽

Vol 21 (2) ◽

pp. 909-926 ◽

Cited By ~ 20

Author(s):

James D. Kubicki ◽

Heath D. Watts ◽

Zhen Zhao ◽

Linghao Zhong

Keyword(s):

Chemical Shifts ◽

Vibrational Frequencies ◽

Quantum Mechanical ◽

Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

Chemistry - A European Journal ◽

10.1002/1521-3765(20020715)8:14<3233::aid-chem3233>3.0.co;2-0 ◽

2002 ◽

Vol 8 (14) ◽

pp. 3233 ◽

Cited By ~ 150

Author(s):

Giampaolo Barone ◽

Luigi Gomez-Paloma ◽

Dario Duca ◽

Arturo Silvestri ◽

Raffaele Riccio ◽

...

Keyword(s):

Natural Products ◽

13C Nmr ◽

Chemical Shifts ◽

Quantum Mechanical ◽

Structure Validation ◽

Atomic Orbitals ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Giao Calculations

Quantum Mechanical Calculations of Conformationally Relevant1H and13C NMR Chemical Shifts of Calixarene Systems

Organic Letters ◽

10.1021/ol052166g ◽

2005 ◽

Vol 7 (26) ◽

pp. 5757-5760 ◽

Cited By ~ 37

Author(s):

Giuseppe Bifulco ◽

Luigi Gomez-Paloma ◽

Raffaele Riccio ◽

Carmine Gaeta ◽

Francesco Troisi ◽

...

Keyword(s):

Chemical Shifts ◽

Quantum Mechanical ◽

Ab-initio Quantum Mechanical Calculations of NMR Chemical Shifts in Nucleic Acid Constituents I The Watson-Crick Base Pairs

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.1984.10507560 ◽

1984 ◽

Vol 2 (1) ◽

pp. 233-248 ◽

Cited By ~ 20

Author(s):

C. Giessner-Prettre

Keyword(s):

Nucleic Acid ◽

Ab Initio ◽

Chemical Shifts ◽

Quantum Mechanical ◽

Base Pairs ◽

Ab-inito Quantum Mechanical Calculations of NMR Chemical Shifts in Nucleic Acids Constituents II Conformational Dependence of thelH and13C Chemical Shifts in the Ribose

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.1985.10508403 ◽

1985 ◽

Vol 3 (1) ◽

pp. 145-160 ◽

Cited By ~ 9

Author(s):

C. Giessner-Prettre

Keyword(s):

Nucleic Acids ◽

Chemical Shifts ◽

Quantum Mechanical ◽

Nmr Chemical Shifts ◽

Ab Inito