Chemistry Reference
In-Depth Information
[505] Mori-Sanchez P, Cohen AJ, Yan W. Many-electron self-interaction error in approximate density functionals. J. Chm.
Phys. 2006;124:91102-91104.
[506] Perdew JP, Ruzsinsky A, Tão J, Staroverov VN, Scuseria GE, Csonka GI. Prescriptor for the design and selection of
density functional approximaions. J. Chem. Phys. 2005;123:62201-62209.
[507] Xu X, Goddard WA. The X3LYP extended functional to acurate decriptions of nonbond ineractions, spin states and
thermochemical poperties. Proc. Ntl. Acad. Sci. USA; 2004; 101:2673-2677.
[508] Grimme S. Semiempirical GGA-type densityy functional constructed with a long-range dispersion corection. J. Comput.
Chem. 2006;27:1787-1799.
[509] Sato TA, Tsuneda T, Hirao K. A density-funtional study on π-aromatic interactions. J. Chem. Phys 2005;123:104307-
1043010.
[510] Jurecka P, Ceerny J. Hotza P, Salahub DR. DFT augmented with an empirical dispersion term. J. Comput. Chem.
2007;28:555-569.
[511] Check CE, Gilbert TM. Progressive systematic underestimation of reaction energies in the B3LYP model as the number of
C-C bonds increases. J. Org. Chem. 2005;60:9828-9834.
[512] Zhao Y, Truhlar DG. A density functional that accounts for medium-range correlation energies in organic chemistry. Org.
Lett. 2006;8:5653-5756.
[513] Woodrich MD, Corminbouef C, Schreiner PR, Fokin AA and Schleyer PVR. How accurate are DFT treatments of organic
energies? Org. Lett. 2007;9:1851-1854.
[514] Schultz N, Zhao Y, Truhlar DG. Dnsity functional for inorganometallic and organometallic chemistry. J. Phys. Chem. A
2005;109:11127-11143.
[515] Harvey JN. On the accuracy of DFT in transition metal chemistry. Annu. Rep. Prog. Chem. Sct 2006;104:4811-4 815.
[516] Zhao Y and Truhlar DG. Design of density functionals that are broadly accurate for hermochemistry, thermochemical
kinetics and nonbound ineractions. J. Phys. Chem. A 2005; 109:5656 - 5667.
[517] Zhao Y, Truhlar DG. How well can new-generation density functionals methods describe stacking interactions in
biological systems. Phys. Chem. Chem. Phys. 2005;8:2701-2705.
[518] Zhao Y, Tishchenko O, Truhlar DG. How well can density functional methods describe hydrogen bonds to π acceptors? J.
Phys. Chem. B 2005;109:19046-19051.
[519] Hamprecht FA, Cohen AJ, Tozer DJ, Handy NC. Development and assessment of new exchange-correlation functional. J.
Chem. Phys. 1998;199:6264-6271.
[520] Kobayashi R, Amos RD. The application of CAM-B3lyp to the charge-transfer band problem of the zincbacteriochlorin-
bacteriochlorin complex. Chem. Phys. Lett. 2006;420:106-109.
[521] Thonhauser T, Cooper VR, Li S, Puzder A, Hyldguard P, Langreth DC. Van der Waals density functional: Self-consistent
potential and the nature of the van der Waals bond. Phys. Rev. B 2007:74:125112-125123.
[522] Modern biotechnology in medicinal chemistry and industrry; 2006; Editor: Carlton A. Taft, Research Signpost, Kerala,
India.
[523] Martins JBL, Perez MA, Silva CHTP, Taft CA, Arissawa M, Longo E, Mello PC, Stamato FMLG and Tostes JGR.
Theoretical ab initio study of ranitidine. International Journal of Quantum Chemistry. 2002;90:575-586.
[524] Arissawa M, Taft CA, Felcman J. Investigation of nucleoside analogs with anti-HIV activity. International Journal of
quantum chemistry 2003;93:422-432.
[525] C. H. T. P. Silva and C. A. Taft. Computer-aided molecular design of novel glucosidase inhibitors for AIDS treatment.
Journal of biomolecular structure and dynamics. 2004;22:59-63.
[526] Silva CHTP, Sanches SM and Taft CA. A molecular modeling and QSAR study of suppressors of the growth of
Trypanasoma cruzi espimastigotes. J. Mol. Graph and Modelling 2004;23:89-97.
[527] Silva CHTP, Almeida P, Taft CA. Density functional and docking studies of retinoids for câncer treatment. J. Mol. Model
2004;10:38-43.
[528] Silva CHTP and Taft CA. Molecular dynamics, database screening, density functional and docking studies of novel RAR
ligands in cancer chemotherapy 2005;117:73-77.
[529] da Silva CHTP, Del Ponte G, Neto AF, Taft CA. Rational desing of novel diketoacid-containing ferrocene inhibitors of
HIV-1 integrase. Bioorganic Chemistry. 2005;33:274-284.
[530] Silva CHTP, Leopoldino AM, Silva EHT, Espinoza VAA and Taft CA. Computer-aided design of a novel ligand for
retinoic acid receptor in cancer chemotherapy. Int. J. of Quantum. Chem. 2005; 102:1131-1135.
[531] Silva CHTP, Carvalho I and Taft CA. Homology modelling and molecular interaction Field studies of α-glucosidases as a
guide to structure-based design of novel proposed anti-HIV inhibitors. J. of Computer-Aided Molecular Design. 2005;
1983-92.
Search WWH ::




Custom Search