نتایج جستجو برای: محاسبات ab initio

تعداد نتایج: 54800  

2013
Hongli Dang Wenhua Xue Darwin Shields Xin Liu Friederike C. Jentoft

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite ...

2004
Masao Masamura

For I-(H 2 O) 4 cluster, it has long believed that the C 4 symmetry structure is most stable isomer at low temperature. However, calculated vibrational spectra values using ab initio disagree with experimental values. Therefore, we calculated the structure of I-(H 2 O) 4 using extensive ab initio calculation. Hence, we found most stable isomer for I-(H 2 O) 4 at low temperature. The isomer has ...

2006
V. V. Flambaum

We have performed ab initio calculations of the frequency shift induced by a static electric field on the cesium clock hyperfine transition. The calculations are used to find the frequency shifts due to blackbody radiation. Our result (δν/E = −2.26(2) × 10Hz/(V/m)) is in good agreement with early measurements and ab initio calculations performed in other groups. We present arguments against rec...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه زنجان - دانشکده علوم پایه 1390

چکیده در طی این پژوهش واکنشهای زیرانجام ومحصولات آن بررسی شد همچنین نانو کامپوزیت های زیر ساخته و بررسی شد nixoy-cux’oy’ nixoy-mnx’oy’ nixoy-wx’oy’ nixoy-cox’oy’ همچنین انتقال هیدروژن در هتروحلقه های سه تایی و معکوس شدن نیتروژن بصورت نظری با استفاده از روشهای ab initio مورد بررسی قرار گرفت

2009
J. E. Drut R. J. Furnstahl L. Platter

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using orbital-based functionals, which generalize the conventional local-density-plus-gradients form. The orbitals satisfy single-particle equations with multiplicati...

2012
Katherine R. S. Shaul Andrew J. Schultz David A. Kofke Michael R. Moldover

For helium-4, we present ab initio, semiclassical calculations of virial coefficients B n for n = 2, 3, 4, and 5 from 50 K to 1000 K. Using our values of B 4 and B 5 and the more accurate literature values of B 2 and B 3 , we argue that the ab initio virial equation of state is more accurate than recent, high-quality, densimeter measurements spanning the range {223 K < T < 500 K, p < 38 MPa}. T...

2017
Fuyang Tian

Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory. As a typical solid-solution material, the large degree of uncertainty of high-entropy alloys (HEAs) results in the difficulty of ab initio calculations application to HEAs. The prese...

2010
M. Garza Castañón O. V. Kharissova M. A. Jiménez S. Velumani

Results obtained by computer modeling and simulation using ab-initio and molecular dynamics techniques for elucidation of structural and catalytic properties of the PdCoMo trimetallic compound are reported; a comparison of these results with those obtained by sputtering deposition onto a nafion membrane to be used as catalyst for a 1KW PEM fuel cell is made. Structure was calculated by ab-initi...

پایان نامه :دانشگاه آزاد اسلامی - دانشگاه آزاد اسلامی واحد تهران مرکزی - دانشکده علوم پایه 1391

هدف از این تحقیق بررسی پایداری یک نوع مولکول بی آریل لاکتون و مولکول بی آریل لاکتام در زوایای مختلف و همچنین به دست آوردن پایدارترین حالت مولکول و نحوه ی چرخش آن می باشد. به این ترتیب ابتدا انرژی تشکیل هر مولکول با زاویه مورد نظر، تعیین شده و سپس تغییر زاویه و انرژی تشکیل صورتبندی های مختلف مورد بررسی قرار می گیرد و در نهایت پایدارترین حالت مورد بررسی قرار داده می شود. در این پروژه به بررسی مول...

2012
Stephen J. Goodswen Paul J. Kennedy John T. Ellis

Next generation sequencing technology is advancing genome sequencing at an unprecedented level. By unravelling the code within a pathogen's genome, every possible protein (prior to post-translational modifications) can theoretically be discovered, irrespective of life cycle stages and environmental stimuli. Now more than ever there is a great need for high-throughput ab initio gene finding. Ab ...

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