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Chemistry

Theoretical chemistry & modeling

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Displaying 176 - 186 of 186

Gradient Search Method for Orbital-Dependent Density-Functional Calculations

December 15, 2000

Author(s)

R Hyman, Mark D. Stiles, A Zangwill

We describe a gradient search method appropriate for electronic structure problems where the energy functionals are explicitly orbital-dependent. The ground state is found by minimizing the total energy with respect to the scalar and vector potentials that

The Electronic Spectrum of the Prephenate Dianion. An Experimental and Theoretical (MD/QM) Comparison

August 2, 2000

Author(s)

A. E. Roitberg, S. E. Worthington, Marcia J. Holden, M P. Mayhew, Morris Krauss

Prephenate is the product of a Claisen rearrangement of chorismate. The enzyme chorismate mutase (CM from B. subtilis) accelerates the reaction by a factor of 10 6. The standard method for quantifying prephenate measures the electronic absorption spectrum

Response to "Comment on 'Reinterpretation of the Spectra of Hydrated Co++: An Ab Initio Study'"

June 15, 2000

Author(s)

H S. Gilson, Morris Krauss

This is a response to comments on a previous paper. Reinterpretation of the Spectra of Hydrated Co++: an ab Initio Study.

Spin-Orbit Configuration Interaction Calculation of the Potential Energy Curves of Iodine Oxide

April 6, 2000

Author(s)

S Roszak, Morris Krauss, A B. Alekseyev, H P. Liebermann, R J. Buenker

An ab initio cofiguration interaction (CI) study including spin-orbit coupling is carried out for the ground and excited states of the IO radical by employing relativistic effective core potentials. The computed spectroscopic constants are in good

Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanism

April 1, 1999

Author(s)

Morris Krauss, R Nirmala, N Luo, R Osman

Spectroscopy of 2-aminopurine: An MCSCF Study

December 1, 1998

Author(s)

E L. Rachofsky, J B. Ross, Morris Krauss, R Osman

2-aminopurine (2AP) is a highly fluorescent isomer of adenine that can be incorporated into DNA as a probe of structure, dynamics, and protein-DNA interactions. Interpretation of the fluorescence of 2AP in DNA requires a model of the electronic structure

A Molecular Dynamics Study of a Reversed-Phased Liquid Chromatography Model

September 1, 1998

Author(s)

J T. Slusher, Raymond D. Mountain

Vanadate Complex Spectroscopy at the RNase A Active Site

July 15, 1998

Author(s)

Morris Krauss, B. D. Wladkowski

Molecular-Dynamics Study of Long-Lived Structures in a Fragile Glass-Forming Liquid

May 1, 1998

Author(s)

G Johnson, A I. Mel'cuk, H Gould, W Klein, Raymond D. Mountain

Acylation of beta-lactams by class A beta-lactamases: an ab initio theoretical study on the effects of the oxy-anion hole

July 9, 1997

Author(s)

B D. Wladkowski, S A. Chenoweth, J N. Sanders, Morris Krauss, W J. Stevens

Microchemical and Molecular Dating

March 1, 1989

Author(s)

Lloyd A. Currie, T. W. Stafford, A. E. Sheffield, George A. Klouda, Stephen A. Wise, Robert A. Fletcher, D. J. Donahue, A.J.T. Jull, T. W. Linick

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