Leszczynski, Jerzy

Practical Aspects of Computational Chemistry I

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


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Table of contents

1. Models—Experiment—Computation: A History of Ideas in Structural Chemistry
Istvan Hargittai

2. Many-Body Brillouin-Wigner Theories: Development and Prospects
Ivan Hubač, Stephen Wilson

3. Multireference State–Specific Coupled Cluster Theory with a Complete Active Space Reference
Vladimir V. Ivanov, Dmitry I. Lyakh, Tatyana A. Klimenko, Ludwik Adamowicz

4. Relativistic Effects in Chemistry and a Two-Component Theory
Maria Barysz

5. On the Electronic, Vibrational and Relativistic Contributions to the Linear and Nonlinear Optical Properties of Molecules
Aggelos Avramopoulos, Heribert Reis, Manthos G. Papadopoulos

6. Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem
Grady Schofield, James R. Chelikowsky, Yousef Saad

7. Electronic Structure of Solids and Surfaces with WIEN2k
Karlheinz Schwarz, Peter Blaha

8. Model Core Potentials in the First Decade of the XXI Century
Tao Zeng, Mariusz Klobukowski

9. Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules
Dmitry Yu. Zubarev, Brian M. Austin, William A. Lester

10. Relativistic Quantum Monte Carlo Method
Takahito Nakajima, Yutaka Nakatsuka

11. Computer Aided Nanomaterials Design – Self-assembly, Nanooptics, Molecular Electronics/Spintronics, and Fast DNA Sequencing
Yeonchoo Cho, Seung Kyu Min, Ju Young Lee, Woo Youn Kim, Kwang S. Kim

12. Computational Molecular Engineering for Nanodevices and Nanosystems
Norma L. Rangel, Paola A. Leon-Plata, Jorge M. Seminario

13. Theoretical Studies of Thymine–Thymine Photodimerization: Using Ground State Dynamics to Model Photoreaction
Martin McCullagh, George C. Schatz

14. Excited State Structural Analysis: TDDFT and Related Models
A. V. Luzanov, O. A. Zhikol

15. VCD Chirality Transfer: A New Insight into the Intermolecular Interactions
Jan Cz. Dobrowolski, Joanna E. Rode, Joanna Sadlej

16. Non-hydrogen-Bonding Intramolecular Interactions: Important but Often Overlooked
Peter Politzer, Jane S. Murray

17. X–H…π and X–H…σ Interactions – Hydrogen Bonds with Multicenter Proton Acceptors
Sławomir J. Grabowski

18. Computational Approaches Towards Modeling Finite Molecular Assemblies: Role of Cation-π, π–π and Hydrogen Bonding Interactions
A. Subha Mahadevi, G. Narahari Sastry

19. Unusual Properties of Usual Molecules. Conformational Analysis of Cyclohexene, Its Derivatives and Heterocyclic Analogues
Oleg V. Shishkin, Svitlana V. Shishkina

20. Molecular Models of the Stabilization of Bivalent Metal Cations in Zeolite Catalysts
G. M. Zhidomirov, A. A. Shubin, A. V. Larin, S. E. Malykhin, A. A. Rybakov

21. Towards Involvement of Interactions of Nucleic Acid Bases with Minerals in the Origin of Life: Quantum Chemical Approach
Andrea Michalkova, Jerzy Leszczynski

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

Publication year
Page amount
15 pages
Natural Sciences

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