نتایج جستجو برای: gaussian 98

تعداد نتایج: 136483  

Journal: :journal of physical & theoretical chemistry 2011
m. kia v. pourghasem f. niksolat

in this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. theinteraction energy of the oxygen atom to a cnt is calculated. the effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

2004
W. F. Perger Ravindra Pandey Miguel A. Blanco Jijun Zhao

The intermolecular binding (lattice) energies are calculated for the molecular crystals cyclotrimethylene trinitramine, pentaerythritol, and pentaerythritol tetranitrate using the CRYSTAL 98/03 and GAUSSIAN 98 programs, the DMOL program and the CASTEP program and compared with experiment. Calculating the theoretical intermolecular binding energy as a tool for testing the intrinsic quality of a ...

Journal: :journal of physical & theoretical chemistry 2008
majid monajjemi esmat mohammadinasab fatemeh shafiei

the electric quadrupole, hexadecapole moments, energy (kjmol -1) for some armchair polyhex carbon nanotubes tuvc6[2p,q] are performed by beck-lee-yang-parr [b3lyp] on 3-21g basis set using the standard procedure indices gaussian 98, then the padmakar-ivan (pi) index of tuvc6[2p,q] nanotubes in the terms of their circumference (2p) and lengh (q) is calculated and the relationships between the pa...

1998
A. S. Holevo

1 Information characteristics of a quantum channel During the last couple of years an impressive progress has been achieved in the theory of transmission of classical information through quantum communication channels (see [8] for a comprehensive survey). The problem of sending quantum information is much less understood; we refer in particular to the papers [10], [2], [1], initiating the study...

Journal: :Circulation 2002
Weichao Xu Hung-Fat Tse Francis H Y Chan Peter Chin Wan Fung Kathy Lai-Fun Lee Chu-Pak Lau

BACKGROUND Accurate, rapid detection of atrial tachyarrhythmias has important implications in the use of implantable devices for treatment of cardiac arrhythmia. Currently available detection algorithms for atrial tachyarrhythmias, which use the single-index method, have limited sensitivity and specificity. METHODS AND RESULTS In this study, we evaluated the performance of a new Bayesian disc...

F. Niksolat M. Kia V. Pourghasem

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

Esmat Mohammadinasab Fatemeh Shafiei Majid Monajjemi

The electric quadrupole, hexadecapole moments, energy (kJmol -1) for some armchair polyhex carbon nanotubes TUVC6[2p,q] are performed by Beck-Lee-Yang-Parr [B3LYP] on 3-21G basis set using the standard procedure indices GAUSSIAN 98, then the Padmakar-Ivan (PI) index of TUVC6[2p,q] nanotubes in the terms of their circumference (2p) and lengh (q) is calculated and the relationships between the Pa...

ژورنال: تحقیقات موتور 2010
خانی, محمد, نجفی, بهمن,

در این تحقیق فرآیند احتراق سوخت بیودیزل و مخلوط‌های آن با گازوئیل با استفاده از الگوی ترمودینامیکی، در موتور دیزل پاشش مستقیم در محیط نرم افزاری Visual C ، شبیه‌سازی گردید. برای اعتبار سنجی الگو، مخلوط‌های مختلف بیودیزل و گازوئیل ( B00 ، B20 ، B40 ، B60 ، B80 و B100 ) در سرعت دورانی کاری موتور 1400rpm و در شرایط بار کامل (Full Load) به‌صورت تجربی بر روی موتور MT4-244 آزمایش شد. نرخ رهایی گرما ت...

2002
Galina Machavariani Nir Davidson Erez Hasman Shmuel Blit Amiel A. Ishaaya Asher A. Friesem

A method for efficiently converting a Gaussian beam into a helical Laguerre–Gaussian (LG) beam is presented. It is based on using a pair of axicons to produce a shifted-Gaussian (doughnut) intensity distribution that is then passed through a spiral phase element. It is shown that the conversion efficiency can be as high as 98%, and the calculated far-field intensity distributions of the output ...

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