Search results

...of benchmark systems|journal=Journal of Photochemistry and Photobiology A: Chemistry|date=August 2007|volume=190|issue=2-3|pages=228–240|doi=10.1016/j.jphotoche ...lassically by [[Newtonian dynamics]], while the electrons are treated as a quantum subsystem via a local approximation of the [[Time-dependent Schrödinger equ ...

...Semi-empirical quantum chemistry method|semiempirical]], or [[Force field (chemistry)|empirical]] models tailored to specific IR probes to describe [[Vibrationa ...luctuating frequencies. Researchers employ various organic and biochemical methods to introduce small vibrational probes into molecular systems into a variety ...

However, advances in experimental and theoretical methods have revealed the existence of deviation from Arrhenius behavior (Fig.1). ...+ + H by Ring Polymer Molecular Dynamics | journal=The Journal of Physical Chemistry A | publisher=American Chemical Society (ACS) | volume=120 | issue=50 | dat ...

...eters, surface energies, interfacial energies, [[adsorption]], [[Cohesion (chemistry)|cohesion]], [[thermal expansion]], and [[elasticity theory|elastic]] and [ are [[Quantum mechanics|quantum mechanical]] in nature, and there is no known ...