Session: Integrating Diverse Computational Approaches to Complex Problem Solving


COMP		Sunday, March 23, 2003

1:30 PM-5:30 PM Convention Center -- Room 267,Oral
Integrating Diverse Computational Approaches to Complex Problem Solving
Toward Higher Accuracy: Development and Applications
Organizer, Presiding:	Angela K. Wilson
Organizer:	Anne M. Chaka
1:30 PM	32	Calculations on radicals and molecular magnets Ernest R. Davidson
2:10 PM	33	¹⁹F-¹⁵N spin-spin coupling constants across F-H-N hydrogen bonds Janet E. Del Bene
2:50 PM	34	Computational studies of alkanethiol and alkaneselenol interactions with copper, silver, and gold clusters Jean M. Standard, Brian W. Gregory, Brian K. Clark
3:30 PM		Intermission
3:50 PM	35	Nanoscale dielectric functions: Nonlocal potential screening Katharine L. C. Hunt
4:30 PM	36	Recent advances in electronic structure theory Henry F. Schaefer III
5:10 PM	37	Molecular electronic structure and magnetic properties of Y₂Ti(µ-X)₂TiY₂ (X,Y = H,F,Cl,Br) isomers Christine M. Aikens, Mark S. Gordon

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