Computational Chemistry. Computer Simulation Techniques
āĻŽā§ ā§¨ā§Ļā§¨ā§§ ¡ Concise Lecture Notes in Physical Chemistry āĻŦāĻ 3 ¡ Edward Timoshenko
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We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems and overview the major techniques. The Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, geometry optimization and energy minimisation methods are discussed. The Newtonâs equations of motion and their numerical integration methods are presented with the Euler and Verlet algorithms. Calculation of various observable averages is considered in Molecular Dynamics techniques in the NVE, NVT and NPT ensembles. Brownian stochastic Dynamics and the use of random numbers generators are introduced. Equilibrium simulations based on the Monte Carlo importance sampling methods and the Metropolis algorithm are discussed. The variational approach for the SchrÃļdinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.Â
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2011- Researcher, TEdQz Research after an early retirement from UCDÂ Â
2005 - 2011 Senior Lecturer in Physical Chemistry, School of Chemistry and Chemical Biology, UCD
1997 College Lecturer at the Department of Chemistry, UCD
1995-97 Temporary Lecturer at UCD
1994-1995Â Postdoctoral fellow at University College Dublin (UCD), Ireland
1992 M.Sc. in Physics , and 1995 Ph.D. in Theoretical Physics, both from M.V. Lomonosov Moscow State University, Russia
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