Car–Parrinello Molecular Dynamics Simulations of Tensile Tests on Si Nanowires [doi:10.1021/jp201948g]
Effect of Solvation on the Vertical Ionization Energy of Thymine [doi:10.1021/jp110438c]
Robust computational electrochemical predicting the environmental fate of organic pollutants [doi:10.1002/jcc.21803]
Featured research: Hydration of nucleic acid bases from the first principles molecular dynamics simulations [doi:10.1039/b923930h]
In Silico Structure-Function Analysis of E. cloacae Nitroreductase Proteins, Accepted.
Review: Mechanical properties of silicon nanowires. WIREs Comput Mol Sci 2012. [doi:10.1002/wcms.1108]
My name is olexandr isayev. I work as a contracting Senior Scientist. My research interests focus on connecting ab initio electronic structure methods with thermodynamic and kinetic properties of matter. I use state‐of‐the‐art electronic structure methods in combination with a wide variety of techniques from quantum mechanics to molecular dynamics, to solve relevant problems in chemistry, biophysics, and materials science.
Recent from the blog→
Stop Online Piracy Act (SOPA) and PIPA (Protect IP Act) are currently being discussed in U.S. Congress. If approved, they will change the face of Internet in the US forever as Internet users in the United States would be placed behind a firewall which would filter out what RIAA, MPAA and certain members of U.S. Congress would not like for you to see. Needless to say, these proposals are not original. China is successfully using them for years, which is why we find that chastising Chinese government for their Great Internet Firewall is a hypocritical move coming from the same people in the U.S. Congress that want to introduce SOPA and PIPA.
A dynamical system in which repeated measurements on a single particle yield the same mean result as a single measurement of the whole ensemble is said to be ergodic. The ergodic theorem expresses a fundamental physical principle, and its validity for diffusive processes has now been demonstrated.
This evening, Apple announced that Steve Jobs, its legendary leader, has died. Watch his powerful talk “How to live before you die” at 2005 Stanford Commencement Address. In which Jobs urges us to pursue our dreams and see the opportunities in life’s setbacks, including death itself.
