Publications

Spectroscopy, dissociation dynamics and potential energy surfaces for CN(A)-Ar - (Peer Reviewed Journal)

Han, J., Heaven, M.C., Schnupf, U. 2008. Spectroscopy, dissociation dynamics and potential energy surfaces for CN(A)-Ar. Chemical Physics. 128(22):224309.

EXPERIMENTAL AND THEORETICAL STUDIES OF THE CN-AR VAN DER WAALS COMPLEX - (Peer Reviewed Journal)

Han, J., Heaven, M.C., Schnupf, U., Alexander, M.H. 2008. Experimental and theoretical studies of the CN-Ar van der Waals complex. Journal of Chemical Physics. 128(10):104308.

DFT CONFORMATIONAL STUDIES OF ALPHA-MALTOTRIOSE - (Peer Reviewed Journal)

Schnupf, U., Willett, J.L., Bosma, W., Momany, F.A. 2008. DFT conformational studies of alpha-maltotriose. Journal of Computational Chemistry. 29(7):1103-1112.

DFT STUDY OF ALPHA-MALTOSE: INFLUENCE OF HYDROXYL ORIENTATIONS ON THE GLYCOSIDIC BOND - (Peer Reviewed Journal)

Momany, F.A., Schnupf, U., Willett, J.L., Bosma, W. 2007. DFT study of alpha-maltose: influence of hydroxyl orientations on the glycosidic bond. Structural Chemistry. 18(5):611-632.

DFT studies of the disaccharide, a-maltose: relaxed isopotential maps. - (Peer Reviewed Journal)

Schnupf, U., Willett, J.L., Bosma, W., Momany, F.A. 2007. DFT studies of the disaccharide, a-maltose: relaxed isopotential maps. Carbohydrate Research. 342(15):2270-2285.

DFT STUDY OF A- AND B-D-ALLOPYRANOSE AT THE B3LYP/6-311++G** LEVEL OF THEORY - (Peer Reviewed Journal)

Schnupf, U., Willett, J.L., Bosma, W.B., Momany, F.A. 2006. DFT study of Alpha- and BETA-allopyranose at the B3LYP/6-311++G* level of theory. Carbohydrate Research. 342:196-216.

DFT STUDIES OF DP-4 AMYLOSE FRAGMENTS: COMPARISON WITH THE DISACCHARIDE MALTOSE - (Abstract)

Momany, F.A., Schnupf, U., Willett, J.L., Bosma, W. 2006. Dft studies of dp-4 amylose fragments: comparison with the disaccharide maltose [abstract]. American Chemical Society. Paper No. 105.

DFT STUDY OF CARBOHYDRATES: A COMPARISON BETWEEN THE EPIMERS OF GLUCOSE - (Abstract)

Schnupf, U., Willett, J.L., Momany, F.A. 2006. DFT study of carbohydrates: A comparison between the epimers of glucose [abstract]. Midwest Chemistry Conference. n.10.

SOLVATION STUDIES BY DFT OF CARBOHYDRATES: A/B-ANOMERIC RATIOS OF EPIMERS OF GLUCOSE USING A CONTINUUM-SOLVATION MODEL (COSMO). - (Abstract)

Schnupf, U., Willett, J.L., Momany, F.A. 2006. Solvation studies by DFT of carbohydrates: A/B-anomeric ratios of epimers of glucose using a continuum-solvation model (cosmo) [abstract]. American Chemical Society. n.130.

COMPUTER MODELING OF B-CELLOBIOSE IN A SOLVENT ENVIRONMENT: DFT CALCULATIONS USING IMPLICIT AND EXPLICIT SOLVENT MODELS - (Abstract)

Bosma, W., Schnupf, U., Willett, J.L., Momany, F.A. 2006. Computer modeling of b-cellobiose in a solvent environment: DFT calculations using implicit and explicit solvent models [abstract]. American Chemical Society. n.16.

DFT STUDY OF A- AND B-D-GALACTOPYRANOSE AT THE B3LYP/6-311++G** LEVEL OF THEORY - (Peer Reviewed Journal)

Momany, F.A., Appell, M.D., Willett, J.L., Schnupf, U., Bosma, W.B. 2006. DFT study of A- and B-D-galactopyranose at the B3lYP/6-311++G** level of theory. Carbohydrate Research. p.525-537.