Computational Chemistry. Computer Simulation Techniques
may, 2021 · Concise Lecture Notes in Physical Chemistry 3-kitob · Edward Timoshenko
5,0star
3 ta sharhreport
E-kitob
32
Sahifalar soni
family_home
Yaroqli
info
reportReytinglar va sharhlar tasdiqlanmagan Batafsil
Bu e-kitob haqida
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 Newton’s 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 Schrödinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.
Reytinglar va sharhlar
5,0
3 ta sharh
Muallif haqida
2011- Researcher, TEdQz Research after an early retirement from UCD
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
1994-1995 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
Bu e-kitobni baholang
Fikringizni bildiring.
Qayerda o‘qiladi
Smartfonlar va planshetlar
Android va iPad/iPhone uchun mo‘ljallangan Google Play Kitoblar ilovasini o‘rnating. U hisobingiz bilan avtomatik tazrda sinxronlanadi va hatto oflayn rejimda ham kitob o‘qish imkonini beradi.
Noutbuklar va kompyuterlar
Google Play orqali sotib olingan audiokitoblarni brauzer yordamida tinglash mumkin.
Kitob o‘qish uchun mo‘ljallangan qurilmalar
Kitoblarni Kobo e-riderlar kabi e-siyoh qurilmalarida oʻqish uchun faylni yuklab olish va qurilmaga koʻchirish kerak. Fayllarni e-riderlarga koʻchirish haqida batafsil axborotni Yordam markazidan olishingiz mumkin.
