Chemistry Reference
In-Depth Information
[651] Dubey KD, Tiwari RK, Ojha RP. Recent Advances in Protein-Ligand Interactions:
Molecular Dynamics Simulations and Binding Free Energy. Current Computer-Aided Drug
Design. 2013, 9: 518-531.
[652] Florent Réal, Valérie Vallet, Jean-Pierre Flament and Michel Masella, Revisiting a many-
body model for water based on a single polarizable site: From gas phase clusters to liquid
and air/liquid water systems. J. Chem. Phys. 2013, 139, 114502;
[653] Ghosh S, Ghosh SK. Density functional theory of surface tension of real fluids using a
double well type Helmholtz free energy functional: application to water and heavy water.
Molecular Physics. 2013, 111: 589-593.
[654] Cavalli A, Carloni P and Recanatini M. Tartet-related applications of first principles
Quantum Chemical Methods in Drug Design. Chemical Reviews. 2006;106:3497-3519.
[655] Seifert G, Joswig JO. From Wiley Interdisciplinary Reviews: Computational Molecular
Science, 2012, 2: 456-465.
[656] Gaus M, Cui Q, Elstner M, Wiley Interdisciplinary Reviews: Computational Molecular
Science. 2014, 4: 49-61.
[657] Michael G, Qiang C and Marcus E. Density functional tight binding: application to organic
and biological molecules. Interdisciplinary Reviews: Computational Molecular Science.
2014, 4: 49-61.
[658] Warshel A. Computer simulations of enzyme catalysis: Methods, progress and insights.
Annu. Rev. Biophys. Biomol. Struct. 2003, 32:425-443.
[659] Car R, Parinello M. Unified approach for molecular dynamics and density-functional
theory. Phys. Rev. Lett. 1985, 55:2471-2474.
[660] Waller MP, Robertazzi A, Plats JA, Hibbs DE, Williams PA. Hybrid densitgy functional
theory for π-stacking interactions:Application to benzenes, pyridines and DNA bases. J.
Comput. Chem. 2006, 27:491-504.
[661] Hohenberg P, Kohn W. Inhomogeneous electron gas. Physical Review B 1964;136:864-
871.; Kohn W, Sham L. Self-consistent equations including exchange and correlation
effects. J. Phys. Rev. A 1965, 149:1133-1138.
[662] Dans PD and Coitiño, Density functional theory characterization and descriptive analysis of
cisplatin and related compounds. J. Chem. Inf. Model. 2009, 49:1407-1419.
[663] Guadarrama P, Soto-Castro D and Otero JR. Performance of DFT hybrid functional in the
theoretical treatment of H-bonds:Analysis term-by-term. International Journal of Quantum
Chemistry 2007, 108:229-237.
[[664] Koch W, Holthausen MC. A Chemist's Guide to density functional theory: Wiley-VCH;
Weinheim, Germany 2000.
[665] Parr RG, Yang W. Density functional theory of the electronic structure of molecules. Annu.
Rev. Phys. Chem. 1995, 46:701-728.
[666] Parr RG, Yang W. Density-functional theory of atoms and molecules. Oxford University
Press: Oxford, UD, 1989.
[667] Scuseria GE, Staroverov VN. In Theory and applications of computational chemistry: The
first forty years; Dykstra CE, Frenking G, Kim KS, Scuseria GE, Eds. Elsevier
:Amsterdam; 2005.
[668] de Proft F, Sablon N, Tozer DJ, Geerlings P. Calculation of negative electron affinity and
aqueous anion hardness using Kohn-Sham HOMO and LUMO energies. Faraday Discuss.
2007, 135:151-159.
Search WWH ::




Custom Search