نتایج جستجو برای: محاسبات ab initio

تعداد نتایج: 54800  

Journal: :The Journal of chemical physics 2016
Christopher L Malbon Xiaolei Zhu Hua Guo David R Yarkony

For two electronic states coupled by conical intersections, the line integral of the derivative coupling can be used to construct a complex-valued multiplicative phase factor that makes the real-valued adiabatic electronic wave function single-valued, provided that the curl of the derivative coupling is zero. Unfortunately for ab initio determined wave functions, the curl is never rigorously ze...

F. Naderi K. Bakhshi M. Monajjemi M. Yari

Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...

Journal: :Journal of computational chemistry 2009
Alexey Aleksandrov Thomas Simonson

Tetracyclines (Tcs) are an important family of antibiotics that bind to the ribosome and several proteins. To model Tc interactions with protein and RNA, we have developed a molecular mechanics force field for 12 tetracyclines, consistent with the CHARMM force field. We considered each Tc variant in its zwitterionic tautomer, with and without a bound Mg(2+). We used structures from the Cambridg...

Journal: :The Journal of chemical physics 2010
Jeff Timko Denis Bucher Serdar Kuyucak

We perform ab initio molecular dynamics simulations to study the dissociation of NaCl in water. The potential of mean force (PMF) between the two ions is determined using the constrained-force method. The simulation windows corresponding to the contact and solvent-separated minima, and the transition state in between, are further analyzed to determine the changes in the properties of hydration ...

Journal: :The Journal of chemical physics 2008
J G O Ojwang Rutger van Santen Gert Jan Kramer Adri C T van Duin William A Goddard

We have parametrized a reactive force field for NaH, ReaxFF(NaH), against a training set of ab initio derived data. To ascertain that ReaxFF(NaH) is properly parametrized, a comparison between ab initio heats of formation of small representative NaH clusters with ReaxFF(NaH) was done. The results and trend of ReaxFF(NaH) are found to be consistent with ab initio values. Further validation inclu...

2009
J A Yasi

The core structures of screw and edge dislocations on the basal and prism planes in Mg, and the associated gamma surfaces, were studied using an ab initio method and the embedded-atom-method interatomic potentials developed by Sun et al and Liu et al. The ab initio calculations predict that the basal plane dislocations dissociate into partials split by 16.7 Å (edge) and 6.3 Å (screw), as compar...

2012
Peter Steneteg Björn Alling Igor Abrikosov Igor A. Abrikosov

Journal: :Microelectronics Journal 2005
J. S. Soares H. W. Leite Alves

In this work, we have calculated ab initio the structural and electronic properties of both the Cand Si-terminated SiC (100) surfaces in the c(2!2) and (2!1) reconstruction patterns, respectively. Based on our results, we found that the Si-terminated surfaces is dominated by weak bonded Si-dimers, which is stabilized only at Si-rich conditions, leading to a (3!2) or more complex reconstruction ...

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