Structure and electronic properties of cyanothiophene derivatives: A theoretical ab initio and DFT study

2002 ◽  
Vol 90 (2) ◽  
pp. 603-610 ◽  
Author(s):  
Marcos A. De Oliveira ◽  
H�lio F. Dos Santos ◽  
Wagner B. De Almeida
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Dft Study ◽  
Ab Initio And Dft

scholarly journals Ab Initio and DFT Study of the Conformational Energy Hypersurface of Cyclic Gly-Gly-Gly

2009 ◽  
Vol 113 (40) ◽  
pp. 10818-10825 ◽  
Author(s):  
Rodrigo D. Tosso ◽  
Miguel A. Zamora ◽  
Fernando D. Suvire ◽  
Ricardo D. Enriz
Keyword(s):  
Ab Initio ◽  
Conformational Energy ◽  
Dft Study ◽  
Energy Hypersurface ◽  
Ab Initio And Dft

Ab initio and DFT study of the dipole (hyper) polarizabilities of p-nitrophenylphosphine molecule

2012 ◽  
Vol 12 (4-6) ◽  
pp. 407-421
Author(s):  
Johan Urdaneta ◽  
Yaneth Bermúdez ◽  
Ricardo Bracho ◽  
Roxana Moreno ◽  
Humberto Soscún
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Ab Initio And Dft

Ab Initio and DFT Study on Cyclophosphamide: Anticancer and Immunomodulating Agents

2018 ◽  
Vol 71 (7) ◽  
pp. 511 ◽  
Author(s):  
Giuseppe Bruno
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Quantum Chemical ◽  
Immunosuppressive Agents ◽  
Water Molecules ◽  
Frontier Molecular Orbitals ◽  
Germ Cell Tumours ◽  
Antineoplastic Chemotherapy ◽  
Over Time ◽  
Ab Initio And Dft

Cyclophosphamide is presently the most frequently used drug for antineoplastic chemotherapy. It has shown a great response in the treatment of human malignancies including leukemia, lymphoma, germ cell tumours, medulloblastomas, and carcinomas of the breast, lung, and cervix. Cyclophosphamide is also one of the most important immunosuppressive agents. This study investigates the quantum-chemical electronic properties of cyclophosphamide, as well as some of its metabolites, which are computed using ab-initio and DFT calculations. The interaction energy calculations between water molecules and the cyclophosphamide show how, in the solid state, the presence of water of crystallisation will make cyclophosphamide more stable over time. Atomic charges, dipole moment, frontier molecular orbitals, electrostatic potential isosurface, geometric parameters, and proton affinity on every nitrogen site enable the characterisation of the electronic properties and clearly illustrate the reactive sites that could be associated with this biologically important class of molecules.

Ab Initio and DFT Study of the Geometric Structures and Static Dipole (Hyper)polarizabilities of Aromatic Anions

2005 ◽  
Vol 109 (45) ◽  
pp. 10380-10387 ◽  
Author(s):  
O. Castellano ◽  
Y. Bermúdez ◽  
M. Giffard ◽  
G. Mabon ◽  
N. Cubillán ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Geometric Structures ◽  
Aromatic Anions ◽  
Ab Initio And Dft
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