Results 51 to 60 of about 334,510 (171)

Investigation of the interaction of carbon dioxide fluid with internal and external single-wall carbon nanotubes by DFT [PDF]

Journal of Nanostructures, 2011
The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide  molecules with internal and external walls of the nanotubes is studied ...
M. Oftadeh, B. Gholamalian, M. Hamadanian   +2 more
doaj   +1 more source

Dynamics in a Bistable-Element-Network with Delayed Coupling and Local Noise

, 2003
The dynamics of an ensemble of bistable elements under the influence of noise and with global time-delayed coupling is studied numerically by using a Langevin description and analytically by using 1) a Gaussian approximation and 2) a dichotomous model ...
Huber, Daniel, Tsimring, Lev S.
core   +1 more source

Analyzing Natural Bond Orbitals (NBO) results from Gaussian ’03 & ’09

, 2009
I’m posting this white paper “as is” but I will keep on coming back to update it; the thing is that I haven’t had the time to post anything else lately and if I don’t do it like this then I will never get it out. Please be kind on your comments and ratings! For a more thorough discussion of NBO analysis please check out the references.
openaire   +1 more source

The Brera Multi-scale Wavelet Chandra Survey. I. Serendipitous source catalogue

, 2008
We present the BMW-Chandra source catalogue drawn from essentially all Chandra ACIS-I pointed observations with an exposure time in excess of 10ks public as of March 2003 (136 observations).
A. Moretti, Arnaud, Becker, Bijaoui, Blackburn, Campana, Campana, Chieregato, Ciliegi, Damiani, Damiani, Dickey, Freeman, G. Tagliaferri, Grebenev, Høg, Kim, Kim, Kim, Lazzati, Lazzati, M. Mottini, M. R. Panzera, Ma, Marshall, Moretti, Moretti, Moretti, Muno, P. Romano, Panzera, Perryman, Pislar, R. P. Mignani, Rosati, Rosati, S. Campana, Skrutskie, Slezak, Tajer, Tozzi, Vikhlinin, Väisänen, White, Wilkes   +44 more
core   +2 more sources

Investigation of Organic Compounds as Photosensitizer for Dye Sensitized Solar Cells [PDF]

Journal of Sciences, Islamic Republic of Iran, 2014
Two organic compounds (SC-23=(E)-2-Cyano-3-(2,3-dimethoxyphenyl) acrylic acid and SC-25=(E)-2-Cyano-3-(2,5-dimethoxyphenyl) acrylic acid) involving methoxy groups as the electron donor and cyanoacrylic acid group as the electron acceptor have been ...
A.D. Khalaji
doaj  

Limiting distributions for explosive PAR(1) time series with strongly mixing innovation

, 2015
This work deals with the limiting distribution of the least squares estimators of the coefficients a r of an explosive periodic autoregressive of order 1 (PAR(1)) time series X r = a r X r--1 +u r when the innovation {u k } is strongly mixing.
A Aknouche, A. V. Vecchia, Abdelhakim Aknouche, Abdelhakim Aknouche, Abdelhakim Aknouche, Abdelhakim Aknouche, AW Vaart van der, Bernt P Stigum, BRENT M. TROUTMAN, Christian Francq, Denise R. Osborn, Erchin Serpedin, Eric Ghysels, G. C. Tiao, G. J. Adams, H. Hurd, H. Peter Boswijk, H. Peter Boswijk, I. V. Basawa, Jérôme Antoni, Marcello Pagano, Michael J. Monsour, P Franses, P. C. B. Phillips, P. Collet, Paul Doukhan, Peter Bloomfield, Richard C. Bradley, S Bittanti, T. W. Anderson, William A. Gardner, Ya Dragan   +31 more
core   +3 more sources

Docking of Drugs-Protein for COVID-19 and Prediction of pKa Using Quantum Calculations

NTU Journal of Pure Sciences
For the computations of the compounds, the Gaussian 03 software has been applied utilizing (AM1), (HF), and density functional theory (DFT). Four medications have been theoretically assessed to anticipate the pKa values based on the calculations of HOMO,
Mohamed Matar Sayyad, Faiz Al-Abady, Ammar Ibrahim, Nora Salih, Entesar Sulliman   +4 more
doaj   +1 more source

Non-empirical calculations of minimal energetic ways of addition of H₂F₂ and H₂Cl₂ molecules to acetylene and methylacetylene molecules

Тонкие химические технологии, 2012
Surfaces of potential energy of gas phase addition reactions of H2F2 and H2Cl2 molecules to acetylene and methyl acetylene molecules were examined. An ab initio calculation of H2F2 and H2Cl2 molecules was carried out.
Yu. B. Kirillov, N. M. Klimenko, O. N. Temkin   +2 more
doaj  

Computational study on the Estramustine (EMCYT) and its active metabolites anticancer drugs 17-α-estradiol and nornitrogen

Results in Chemistry
Estramustine is a prodrug that undergoes metabolism in the human body into two active anticancer drugs, Nornitrogen mustard and Estradiol. Theoretical calculations were performed using the Gaussian 03 software package with Hartree–Fock (HF) theory and ...
Noor H.M. Saeed, Rana T. Ali, Shakir Mahmood Saied   +2 more
doaj   +1 more source

Investigation of Newly Pyridazine Derivatives as Corrosion Inhibitors in Molar hydrochloric Acid. Part III: Computational Calculations

International Journal of Electrochemical Science, 2012
Quantum chemical calculations, based on DFT methods at B3LYP/6-31G** level of theory, were performed, by means of the GAUSSIAN 03 set of programs, on four recognized pyridazine compounds as corrosion inhibitors in acidic media. The objective of this work
Z. El Adnani, M. Mcharfi, M. Sfaira, A.T. Benjelloun, M. Benzakour, M. Ebn Touhami, B. Hammouti, M. Taleb   +7 more
doaj   +1 more source