نتایج جستجو برای: gaussian 98

تعداد نتایج: 136483  

2004
Lyndon S. Kennedy

We build a system for the automatic detection of topic boundaries in meeting recordings. We extract a number of prosodic and lexical features from a single tabletop microphone and the human-generated transcript. We use a support vector machine trained on these features to learn the properties of topic boundaries. In a detection experiment, we see results with up to 98% correct accept rate with ...

1999
G. Akemann

We consider a generalization of the fixed and bounded trace ensembles introduced by Bronk and Rosenzweig up to an arbitrary polynomial potential. In the large-n limit we prove that the two are equivalent and that their eigenvalue distribution coincides with that of the ”canonical” ensemble with measure exp[-nTr V(M)]. The mapping of the corresponding phase boundaries is illuminated in an explic...

Journal: :Journal of nanoscience and nanotechnology 2003
Ralph C Merkle Robert A Freitas

Density functional theory is used with Gaussian 98 to analyze a new family of proposed mechanosynthetic tools that could be employed for the placement of two carbon atoms--a carbon-carbon (CC) dimer--on a growing diamond surface at a specific site. The analysis focuses on specific group IV-substituted biadamantane tool tip structures and evaluates their stability and the strength of the bond th...

Journal: :Journal of Molecular Modeling 2006
Ying Xiao Dawoon Jung Tamara Gund Sanjay V. Malhotra

The mechanism of the enantioselective deprotonation of cyclohexene oxide with isopinocampheyl-based chiral lithium amide was studied by quantum chemical calculations. The transition states of eight molecules were fully optimized at the ab initio HF/3-21G and density functional B3LYP/3-21G levels with Gaussian 98. The activation energies were calculated at the B3LYP/6-31+G(3df,2p)//B3LYP/3-21G l...

1998
H. Rigneault S. Monneret

We study the focusing of a Gaussian laser beam in a microscopic planar cavity when the laser wavelength is resonant in the cavity but the beam divergence is larger than the acceptance angle of the cavity. Using the luminescence of implanted praseodymium ions as a microscopic probe for the total electric field inside the spacer of the microresonator, we investigate theoretically and experimental...

Journal: :international journal of mathematical modelling and computations 0
s. hajiali tehran medical branch, islamic azad university, tehran iran, islamic republic of department of genetics m. s. doroudian central tehran branch, islamic azad university, tehran iran, islamic republic of young researchers club h. borna medical university branch, islamic azad university, tehran iran, islamic republic of young researchers club

new statistic based models provide a wide area of prediction equipments for different science areas. among these fields biology have just entered the contest of interdisciplinary sciences. drug discovery is a long and expensive process which could be decreased with theoretical approaches. in this study, 500 reported assayed anti cancer molecules were extracted from science direct articles, sket...

Journal: :journal of physical & theoretical chemistry 2015
m. khaleghian gh. r. ghashami

according to the bronsted definition, any compound which has a hydrogen atom is an acid, since itmay be lost as a proton. a thermodynamical cycle is proposed to calculate absolute pka values forbronsted acids in aqueous solution. the equilibrium of dissociation of a bronsted acid depends onthe interaction of the acid and its conjugate base with solvent molecules. there fore the pka valuedepends...

Journal: :journal of physical & theoretical chemistry 2009
esmat mohammadinasab

topological indices are one of the oldest and most widely used descriptors in quantitative structureproperties relationvhips (qspr). amongst the topological indices used a,s descriptors in qspic., the wienerindex is by far the most popular index. as it has been shown that the wiener index has a strong correlationwith the chemical propenies of the compound.in this study, the relationship between...

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