Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Ultrafast energy transfer is used to transmit electronic excitation among the many molecules
in photosynthetic antenna complexes. Recent experiments and theories have highlighted …

In this paper the authors address the problem of internal consistency in trajectory surface
hopping methods, ie, the requirement that the fraction of trajectories running on each …

The nuclear-electronic orbital (NEO) method for the calculation of mixed nuclear-electronic
wave functions is presented. Both electronic and nuclear molecular orbitals are expressed …

Rapid advances in chemical synthesis and fabrication techniques have led to a boost in
manufacturing and design of novel nanostructured materials that exhibit unique and often …

Electronic excitation energy transfer is ubiquitous in a variety of multichromophoric systems
and has been a subject of numerous investigations in the last century. Recently …

This review considers the advances made in using computer simulations to elucidate the
catalytic power of enzymes. It is shown that some current approaches, and in particular the …

Nonadiabatic dynamics generally defines the entire evolution of electronic excitations in
optically active molecular materials. It is commonly associated with a number of fundamental …

A block normal mode (BNM) algorithm, originally proposed by Tama et al.,(Proteins Struct.
Func. Genet. 41: 1–7, 2000) was implemented into the simulation program CHARMM. The …

Computational physics is physics done by. means of computational methods. Computers do
not enter into this tentative definition. A number of fundamental techniques of our craft were …