First-Principles Investigation of the Structure and ... - ACS Publications

Apr 5, 2013 - ABSTRACT: The results of diffusion Monte Carlo (DMC) calculations of ... Little sensitivity to these features is found in the DMC results, which ...

Apr 3, 1992 - Proton free induction decays (fid) have been recorded for as-received anddried North Dakota lignite, Illinois No. 6 coal, and Pittsburgh No.

Apr 5, 2013 - shared proton stretch (vsp = 1), we evaluate the lowest energy state that has a node when the distances between the central hydrogen atom ...

Apr 3, 1992 - deconvolve the free induction decays. The two methods are multiparameter nonlinear numerical fit and sequential linear-least-squares fit.

Sep 26, 2011 - (1) Gough, K. M.; Dawes, R.; Dwyer, J. R.; Welshman, T. in The. Quantum Theory of Atoms in Molecules. From Solid State to DNA and Drug.

Departamento de Quimica, Facultad de Ciencias Exactas, Universidad Nacional de Salta,. Buenos Aires 177, 4400, Salta, Argentina. Juan Costamagna and ...

Sep 26, 2011 - and Kathleen M. Gough*. ,§. †. Missouri University of Science and ... Special Issue: A: Richard F. W. Bader Festschrift. Received: June 16, 2011.

Dec 13, 2016 - Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air ... UES, Inc., Dayton, Ohio 45432, United States.

Lloyd R. Zumwalt, Richard M. Badger. J. Am. Chem. Soc. , 1940 ... Journal of the American Chemical Society 1958 80 (20), 5358-5363. Abstract | PDF | PDF w/ ...

In Holstein's original work the change from hopping to band transport as the temperature was lowered was calculated to occur over a narrow temperature range.