Generalized Extended Empirical, Nonbond Interactions, Jianwei Che, T. Cagin, Jianwei Che, ...
this paper we use the Brenner empirical bond-order dependent FF for the short-range interactions (referred to as GEEBOD/BREN) and report applications on the energetics and structures of graphite...
Jianwei Che, Tahir Çagin, William A. Goddard
this paper we use the Brenner empirical bond-order dependent FF for the short-range interactions (referred to as GEEBOD/BREN) and report applications on the energetics and structures of graphite...
First Principles Multiscale Modeling of Physico-Chemical Aspects of Tribology (2007)
Tahir Cagin, Yue Qi, Yanhua Zhou, Jianwei Che
We have been developing methods to obtain a fundamental understanding of the physico-chemistry of sliding systems in contact that underlies the materials science and mechanics issues essential to...
Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular...
Simulation and experiments on (2007)
Jianwei Che, Michael N Gardos, Amir Fijany
friction and wear of diamond: a material for MEMS and NEMS application
Tahir Cagin, Jianwei Che, Jianwei Che, Tahir Cag N
We present a general approach for describing chemical processes (bond breaking and bond formation) in materials using force elds (FF) that properly describe multiple bonds at small distances while...
Tahir C Agin, Jianwei Che, Michael N. Gardos, William A. Goddard
To date most of the MEMS devices are been based on Silicon. This is due to the technological know-how accumulated on manipulating, machining, manufacturing of Silicon. However, only very few devices...
"Studies of Fullerenes and Carbon Nanotubes by an Extended Bond Order Potential" (2007)
J. Che, T. Cagin, W. A. Goddard, Jianwei Che, Tahir Ça ˘gın
nanotubes by an extended bond order potential
Computational Studies On Formation And Properties Of Carbon (2007)
Nanotubes Weiqiao Deng, Weiqiao Deng, Jianwei Che, Xin Xu, Tahir Çagin, William A Goddard
The discovery of lower dimensional forms of Carbon with unique mechanical and electronic properties has generated new possibilities in many areas of technology especially in nanotechnology. Recent...
Thermal conductivity of diamond and related materials from molecular dynamics simulations (2000)
Che, Jianwei, Çağin, Tahir, Deng, Weiqiao
Based on the Green–Kubo relation from linear response theory, we calculated the thermal current autocorrelation functions from classical molecular dynamics (MD) simulations. We examined the role of...
Thermal conductivity of diamond and related materials from molecular dynamics simulations (2000)
Che, Jianwei, Cagin, Tahir, Deng, Weiqiao
Based on the Green–Kubo relation from linear response theory, we calculated the thermal current autocorrelation functions from classical molecular dynamics (MD) simulations. We examined the role of...
QM(DFT) and MD studies on formation mechanisms of C60 fullerenes (2000)
Hua, Xinlei, Çağin, Tahir, Che, Jianwei
One of the most puzzling aspects of fullerenes is how such complicated symmetric molecules are formed from a gas of atomic carbons, namely, the atomistic or chemical mechanisms. Are the atoms added...
Thermal conductivity of carbon nanotubes (2000)
As the sizes of electronic and mechanical devices are decreased to the micron and nanometre level, it becomes particularly important to predict the thermal transport properties of the components....
QM(DFT) and MD studies on formation mechanisms of C Fullerenes (2000)
Xinlei Hua, Tahir Ca Gn, Jianwei Che, William A. Goddard
. One of the most puzzling aspects of fullerenes is how such complicated symmetric molecules are formed from a gas of atomic carbons, namely, the atomistic or chemical mechanisms. Are the atoms added...
Thermal Conductivity of Carbon Nanotubes (2000)
. As the sizes of electronic and mechanical devices are decreased to the micron and nanometre level, it becomes particularly important to predict the thermal transport properties of the components....
Studies of fullerenes and carbon nanotubes by an extended bond order potential (1999)
We present a novel approach to combine bond order potentials with long-range nonbond interactions. This extended bond order potential consistently takes into account bond terms and nonbond terms. It...
Çağin, Tahir, Che, Jianwei, Gardos, Michael N., Fijany, Amir
To date most of the microelectromechanical system (MEMS) devices have been based on silicon. This is due to the technological know-how accumulated on the manipulation, machining and manufacturing of...
Studies of Fullerenes and Carbon Nanotubes By an Extended Bond Order Potential (1999)
Jianwei Che, Tahir Çagin, Tahir Ça ˘gın, William A Goddard
. We present a novel approach to combine bond order potentials with long-range nonbond interactions. This extended bond order potential consistently takes into account bond terms and nonbond terms....
Computational Materials Chemistry At the Nanoscale (1999)
Tahir Çagin, Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao, ...
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular...
Tahir Çagin, Material For Mems, Jianwei Che, Michael N. Gardos, Amir Fijany
. To date most of the microelectromechanical system (MEMS) devices have been based on silicon. This is due to the technological know-how accumulated on the manipulation, machining and manufacturing...
Computational Materials Chemistry at the Nanoscale (1998)
Tahir Çagin, Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao, ...
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular...