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D3.2.: Identification/Selection Of E-Cam Quantum Dynamics Codes For Developement
2018
Zenodo
Preserved Fulltext
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
2005
Journal of automated methods & management in chemistry (Print)
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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]
2013
Preserved Fulltext
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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
2013
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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
1993
Journal of the Acoustical Society of America
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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
1993
Journal of the Acoustical Society of America
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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
1993
Journal of the Acoustical Society of America
Preserved Fulltext
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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
1993
Journal of the Acoustical Society of America
Preserved Fulltext
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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
2011
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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]
2018
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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