J. Chocholousova

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We investigated the behavior of large molecular systems containing dipolar molecular rotors and motors. The computations, performed on the HPC computers, use the universal force field and Newton equations of motion implemented in our customized molecular dynamics program TINK, and commercial ab initio quantum chemical programs. The purpose of these(More)
Newtonpsilas equations of motion and a Universal Force Field with a charge equilibration scheme implemented in our molecular dynamics program TINK and standard ab initio codes have been used on high performance computers (HPC) at the Arctic Region Supercomputing Center (ARSC) to theoretically study: (i) the structure and dynamics of(More)
Newton's equations of motion and universal force field with charge equilibration scheme implemented in our molecular dynamics program TINK have been used on high performance computing (HPC) computers at Arctic Region Supercomputing Center (ARSC) to study a new molecular structure containing dipolar molecular rotors. After investigating single molecular(More)
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