Leszczynski, Jerzy

Practical Aspects of Computational Chemistry II

Leszczynski, Jerzy - Practical Aspects of Computational Chemistry II, ebook


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Table of contents

1. On Two Recent Developments in the Description of Molecular Properties in Solution by Using the Polarizable Continuum Model (PCM): The Coupled-Cluster Theory and the Molecules at Extreme Pressures
R. Cammi

2. The Distribution of Internal Distances for Ionic Pairs in Solvents of Various Polarity
M. V. Basilevsky, A. V. Odinokov, N. Kh. Petrov

3. Digraphs in Chemistry: All Possible Structures and Temperature-Dependent Distribution of Water Clusters
Misako Aida, Dai Akase, Hideo Doi, Tomoki Yoshida

4. Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems
Hisashi Okumura, Satoru G. Itoh, Yuko Okamoto

5. Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations
Stephan Irle, Alister J. Page, Biswajit Saha, Ying Wang, K. R. S. Chandrakumar, Yoshio Nishimoto, Hu-Jun Qian, Keiji Morokuma

6. Modeling of Chemical Reactivity of Carbon Nanotubes: A Review
Takashi Yumura, Miklos Kertesz

7. Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics
Jingsong Huang, Jacek Jakowski, Ariana Beste, Jarod Younker, Alvaro Vazquez-Mayagoitia, Eduardo Cruz-Silva, Miguel Fuentes-Cabrera, Alejandro Lopez-Bezanilla, Vincent Meunier, Bobby G. Sumpter

8. New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity
Liudmyla N. Ognichenko, Victor E. Kuz’min, Leonid Gorb, Eugene N. Muratov, Anatoly G. Artemenko, Nikolay A. Kovdienko, Pavel G. Polishchuk, Frances C. Hill, Jerzy Leszczynski

9. Progress in Predictions of Environmentally Important Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations
Leonid Gorb, Frances C. Hill, Yana Kholod, Eugeniy N. Muratov, Victor E. Kuz’min, Jerzy Leszczynski

10. State-of-the-Art Calculations of the 3d Transition-Metal Dimers: Mn2 and Sc2

Ilya G. Kaplan, Ulises Miranda

11. Theoretical Study of σ-Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes
Shigeyoshi Sakaki

12. Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions
Devashis Majumdar, Szczepan Roszak, Jerzy Leszczynski

13. Computational Perspectives on Organolithium Carbenoids
B. Ramu Ramachandran, Lawrence M. Pratt

14. Potential Path of DNA Damage: Electron Attachment–Induced DNA Single-Strand Breaks
Jiande Gu, Jing Wang, Jerzy Leszczynski

Keywords: Chemistry, Theoretical and Computational Chemistry, Theoretical, Mathematical and Computational Physics

Publication year
Page amount
12 pages
Natural Sciences

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