Practical Aspects of Computational Chemistry III

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Leszczynski, Jerzy (Επιμελητής έκδοσης), Shukla, Manoj K. (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Boston, MA : Springer US : Imprint: Springer, 2014.
• Θέματα: Chemistry.; Chemistry, Physical and theoretical.; Bioinformatics.; Computational biology.; Physics.; Nanotechnology.; Theoretical and Computational Chemistry.; Theoretical, Mathematical and Computational Physics.; Computer Appl. in Life Sciences.

Theoretical and Computational Chemistry research has made unparalleled advancements in understanding every expanding area of science and technology. This volume presents the state-of-the-art research and progress made by eminent researchers in the area of theoretical computational chemistry and phys...

Πίνακας περιεχομένων:

• The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations - Ph. Sonnet and D. Riedel
• Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles - Volodymyr Ivashchenko, Stan Veprek, Patrice Turchi, Jerzy Leszczynski
• Investigating Complex Surface Phenomena using Density Functional Theory - Raghani Pushpa
• Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1 – 20 - Pham Vu Nhat, Jerzy Leszczynski, and Minh Tho Nguyen
• Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8 ,T10, T12–POSS) Cages with Atomic and Ionic Lithium Species - Habib U. Rehman and Steven R. Gwaltney
• Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length - Frank Hagelberg, Jianhua Wu, Anahita Ayasoufi, Jerzy Leszczynski
• Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset - Alexander Golbraikh, Denis Fourches, Alexander Sedykh, Eugene Muratov, Inta Liepina, Alexander Tropsha
• A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications - H.C. Georg, T. S. Fernandes, S. Canuto, N.Takenaka, Y.Kitamura, and M. Nagaoka
• A Physics Based Hydrologic Modeling Approach to Simulate Non-point Source Pollution for the Purposes of Calculating TMDLs and Designing Abatement Measures - Nawa Raj Pradhan, Charles W. Downer, Billy E. Johnson
• Advances in In Silico Research on Nerve Agents - Devashis Majumdar, Szczepan Roszak, Jing Wang, Tandabany C. Dinadayalane, Bakhtiyor Rasulev, Henry Pinto and Jerzy Leszczynski
• Valence Anions of DNA-Related Systems in the Gas Phase. Computational and Anion Photoelectron spectroscopy Studies - Piotr Storoniak, Haopeng Wang, Yeon Jae Ko, Xiang Li, Sarah T. Stokes, Soren Eustis, Kit H. Bowen, and Janusz Rak
• Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes - Jing Wang, Jiande Gu and Jerzy Leszczynski.