Molecular modelling of hyperbranched polyacetylene

Effect of terminal groups on the electro

Effect of terminal groups on the electronic structure of hyperbranched polyacetylene

✍ Lioudmila Fomina; Patricia Ponce; Patricia Guadarrama; Serguei Fomine 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 67 KB 👁 2 views

Quantum mechanics calculations at B3LYP/6-31G (d)//HF/3-21G (d) level of the theory were carried out on second generation dendritic polyacetylenic oligomers bearing different terminal groups to clarify the impact of their nature on the electronic structure of hyperbranched polyacetylene. It was foun

Molecular Modelling of Protein - Ligand

Molecular Modelling of Protein - Ligand Interactions

✍ P. D. J. Grootenhuis; V. J. van Geerestein; C. A. G. Haasnoot; M. Karplus 📂 Article 📅 2010 🏛 Wiley (John Wiley & Sons) ⚖ 161 KB 👁 2 views

Molecular Modeling of Inorganic Compound

Molecular Modeling of Inorganic Compounds || Molecular Modeling Methods in Brief

✍ Comba, Peter; Hambley, Trevor W.; Martin, Bodo 📂 Article 📅 2009 🏛 Wiley-VCH Verlag GmbH & Co. KGaA 🌐 German ⚖ 101 KB 👁 1 views

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest

Molecular Modeling of Inorganic Compound

Molecular Modeling of Inorganic Compounds || Appendix 4: Books on Molecular Modeling and Reviews on Inorganic Molecular Modeling

✍ Comba, Peter; Hambley, Trevor W.; Martin, Bodo 📂 Article 📅 2009 🏛 Wiley-VCH Verlag GmbH & Co. KGaA 🌐 German ⚖ 61 KB 👁 1 views

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest

Molecular Modeling of Tetrazene Decompos

Molecular Modeling of Tetrazene Decomposition

✍ George C. Mei; James W. Pickett 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 284 KB 👁 1 views

Molecular modeling of estrogen receptor

Molecular modeling of estrogen receptor using molecular operating environment

✍ Urmi Roy; Linda A. Luck 📂 Article 📅 2007 🏛 The American Society for Biochemistry and Molecula 🌐 English ⚖ 293 KB