Theoretical and Computational Chemistry

Quantum dynamics of coupled translational and rotational motions of H2 inside C60 Minzhong Xu, Francesco Sebastianelli, Zlatko Bačiċ, Ronald Lawler, and Nicholas J. Turro The Journal of Chemical Physics, 128, 011101, 2008 (Communication) The Bačiċ group has reported the first rigorous quantum dynamics calculations of the coupled translation-rotation  (T-R) energy levels and wave functions of the H2 molecule in C60.  This study has revealed that the T-R energy level structure is shaped by the coupling between the orbital and the rotational angular momenta of the endohedral hydrogen molecule. The calculations will provide guidance to the Raman and NMR spectroscopy investigations of H2 inside C60 by the Turro group (Columbia U.). This paper was among the 10 most downloaded articles in the JCP for January.

Theoretical and Computational Chemistry Faculty

	Zlatko Bacic Quantum dynamics of endohedral hydrogen molecules and methane in clathrate hydrates cages, fullerenes, and metal-organic frameworks; microsolvation of molecules by clusters of helium and molecular hydrogen; quantum dynamics and spectroscopy of floppy molecules and clusters; vibrational dynamics of atomic and molecular adsorbates on surfaces.
	Jules W. Moskowitz Quantum Monte Carlo studies of the quantum dynamics of weakly bound van der Waals clusters and hydrogen bonded systems.
	Tamar Schlick Computer modeling and simulation (molecular dynamics, QM/MM, enhanced sampling) of regulatory protein/DNA systems including DNA polymerases for study of polymerase fidelity mechanisms; RNA structures and functions; novel RNA design; chromatin folding and dynamics
	Mark E. Tuckerman Classical and ab initio molecular dynamics studies of proton transport in hydrogen-bonded networks and hybrid organic/semiconductor structures; development of electronic structure techniques and methods for conformational sampling and free-energy calculations; statistical-mechanical analysis approaches.
	Alexander Vologodskii Conformational properties of DNA molecules, DNA topology, DNA-protein interactions.
	John Z.H. Zhang Computational study of protein-ligand binding; quantum mechanical theory for protein interactions and protein solvation; development of new force fields for molecular dynamics simulation of protein systems.
	Yingkai Zhang Theoretical chemistry and computational enzymology; ab initio QM/MM and multiscale simulation methods; histone modifications and recognition; and membrane enzymes.

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