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D3.2.: Identification/Selection Of E-Cam Quantum Dynamics Codes For Developement

Sara Bonella, Momir Mališ, Basile Curchod, Ari Seitsonen
2018 Zenodo  
and have good potential for massively parallel implementations.  ...  In this report, we first review current algorithms for the simulation of quantum dynamics, focusing in particular on approximate schemes that achieve satisfactory accuracy with manageable numerical cost  ...  Electronic structure program package MQC program Turbomole Columbus GAMESS Gaussian Molpro Molcas ADF TeraChem ORCA DFTB DFTB+ MOPAC Quantum Espresso ANT + + + COBRAMM + + +  ... 
doi:10.5281/zenodo.1210416 fatcat:hn4vhd7e7bhkhp5gm7v3gwgbdm

Abstracts of Papers Presented at the 2005 Pittsburgh Conference

Peter B. Stockwell
2005 Journal of automated methods & management in chemistry (Print)  
Without a driver to get the audience there, the traffic was slow, to say the least. Lecture presentations were also attended in a mixed fashion.  ...  I feel sure that past Pittcon organizers would have been more persistent in getting the required details for the audience.  ...  The submitted manuscript has been authored by a contractor of the  ... 
doi:10.1155/jammc.2005.59 pmid:18924631 pmcid:PMC2548401 fatcat:xqreduq3ibdwdkzh4l7xtj4f3e

Orbital control and selectivity in addition reactions [article]

Dugald Quentin McDonald, University Of Canterbury
2013
With a series of mono- and dimethylidene substituted cage-fused dienes, reactions of alkene dienophiles showed a strong preference for reaction from the anti face of the diene and this is successfully  ...  Reactions of a dihydroxy substituted cage diene were found to proceed with complete selectivity for reaction from the face of the diene anti to the cyclobutane group, with the exception of the reaction  ...  Molvib is a Macintosh program for the graphical analysis of the normal vectors of vibration as calculated by the MOPAC program.  ... 
doi:10.26021/8407 fatcat:kevtevd7czap7pvabdnlwrpqee

Solvent effects in quantum chemical-based methods : I. defined-sector explicit solvent in the continuum model approach for computational prediction of PKa and II. algorithmic strategies towards inclusion of first solvation shell effects

Rebecca Abramson
2013
a transferable explicit solvent arrangement for all systems containing a carboxylic or carboxylate moiety.  ...  Solvent effects in quantum chemical-based methods : I. defined-sector explicit solvent in the continuum model approach for computational prediction of PKa and II. algorithmic strategies towards inclusion  ...  electronic structure program  ... 
doi:10.5167/uzh-164314 fatcat:6ukhlpatybgc5nttevzzeemdz4

Acoustical measurements on stages of nine U.S. concert halls

A. C. Gade, John S. Bradley
1993 Journal of the Acoustical Society of America  
A comparison of binaural reflectograms for locations within each room were also made.  ...  For most measurements, no statistically significant differences were found between octave band IACC values for the two microphone locations.  ...  Sen, Faruq A. Akbar, Paul L. Stoffa (Inst. for Geophys., Univ. of Texas at Austin, 8701 N. MoPac Expwy., Austin, TX 78759), and Joseph A.  ... 
doi:10.1121/1.406640 fatcat:omothtjqojcofd5ypx2oubadsy

Effects of measurement procedure and equipment on average room acoustic measurements

A. C. Gade, John S. Bradley, Gary W. Siebein
1993 Journal of the Acoustical Society of America  
A comparison of binaural reflectograms for locations within each room were also made.  ...  For most measurements, no statistically significant differences were found between octave band IACC values for the two microphone locations.  ...  Sen, Faruq A. Akbar, Paul L. Stoffa (Inst. for Geophys., Univ. of Texas at Austin, 8701 N. MoPac Expwy., Austin, TX 78759), and Joseph A.  ... 
doi:10.1121/1.406634 fatcat:rah72seo75gtpgirf4x2ngcg24

Comparisons of auditorium acoustics measurements as a function of location in halls

John S. Bradley, A. C. Gade, Gary W. Siebein
1993 Journal of the Acoustical Society of America  
A comparison of binaural reflectograms for locations within each room were also made.  ...  For most measurements, no statistically significant differences were found between octave band IACC values for the two microphone locations.  ...  Sen, Faruq A. Akbar, Paul L. Stoffa (Inst. for Geophys., Univ. of Texas at Austin, 8701 N. MoPac Expwy., Austin, TX 78759), and Joseph A.  ... 
doi:10.1121/1.406637 fatcat:qm3xseekvjgtpaucjdpbkm3o2y

Statistical relations among architectural features and objective acoustical measurements of concert halls

Gary W. Siebein, Wei‐hwa Chiang, Gary S. Madaras, Harold W. Doddington, Wilhelm K. Schwab, John S. Bradley, A. C. Gade
1993 Journal of the Acoustical Society of America  
A comparison of binaural reflectograms for locations within each room were also made.  ...  For most measurements, no statistically significant differences were found between octave band IACC values for the two microphone locations.  ...  Sen, Faruq A. Akbar, Paul L. Stoffa (Inst. for Geophys., Univ. of Texas at Austin, 8701 N. MoPac Expwy., Austin, TX 78759), and Joseph A.  ... 
doi:10.1121/1.406641 fatcat:2ulfax5x7rg3nogxaiinu4epfe

Abstracts of Papers, 89th Annual Meeting of the Virginia Academy of Science, May 25-27, 2011 University of Richmond, Richmond VA

Virginia Academy Of Science
2011
We describe a systematic analysis of some thermodynamic and kinetic parameters of substitution and elimination reactions using the semi-empirical program MOPAC 2009.  ...  drivers, slowing down in front of drivers who are tailgating, and cutting off other drivers).  ...  Saheem A. Zaidi, Philip D. Mosier, Yan Zhang & Glen E. Kellogg, Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA 23298.  ... 
doi:10.25778/sqaz-y523 fatcat:5lmgkl5h7zdi7phkrs6mnqe4rq

On Writing a Life [article]

Garrison Land
2018
For the creative writing portion of this thesis, I wrote a series of nonfiction pieces in the first person.  ...  I consider whether life is or is not a story, and if it is not, what that means for us who write about our lives.  ...  I went back home for a night, to unpack and repack for a step-down I was heading to the following day, a residential treatment program in Chicago. On Sunday I woke up early and got on a plane.  ... 
doi:10.15781/t2dv1d56w fatcat:fzlu2wzwkvgtpmbotqd5tl6efe