Items where Subject is "03 CHEMICAL SCIENCES > 0307 Theoretical and Computational Chemistry > 030701 Quantum Chemistry"

Article

Cai, Ling, Kosov, Daniel S., and Fushman, David (2011) Density functional calculations of backbone 15N shielding tensors in beta-sheet and turn residues of protein G. Journal of Biomolecular NMR, 50 (1). pp. 19-33.

Cai, Ling, Fushman, David, and Kosov, Daniel S. (2009) Density functional calculations of chemical shielding of backbone 15N in helical residues of protein G. Journal of Biomolecular NMR, 45 (3). pp. 245-253.

Kosov, D.S. (2009) Nonequilibrium Fock space for the electron transport problem. Journal of Chemical Physics, 131 . pp. 1-4.

Cai, Ling, Fushman, David, and Kosov, Daniel S. (2008) Density functional calculations of 15N chemical shifts in solvated dipeptides. Journal of Biomolecular NMR, 41 (2). pp. 77-88.

Adam, Kenneth R. (2002) New density functional and atoms in molecules method of computing relative pKa values in solution. Journal of Physical Chemistry: Part A, 106 (49). pp. 11963-11972.