Çağin, Tahir : rechercher sur Z-Library

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1

Fundamental studies on stress-corrosion cracking in iron and underlying mechanisms

Hieu H. Pham, Tahir Cagin

Journal:

Acta Materialia

Année:

2010

Langue:

english

Fichier:

PDF, 1.31 MB

english, 2010

2

Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

William A Goddard III, Tahir Cagin, Mario Blanco, Nagarajan Vaidehi, Siddharth Dasgupta, Wely Floriano, Michael Belmares, Jeremy Kua, Georgios Zamanakos, Seichi Kashihara, Mihail Iotov, Guanghua Gao

Journal:

Computational and Theoretical Polymer Science

Année:

2001

Langue:

english

Fichier:

PDF, 481 KB

english, 2001

3

Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

Yue Qi, Tahir Çağin, Yoshitaka Kimura, William A. Goddard

Journal:

Scientific Modeling and Simulation SMNS

Année:

2001

Langue:

english

Fichier:

PDF, 119 KB

english, 2001

4

Structure of PAMAM Dendrimers: Generations 1 through 11

Maiti, Prabal K., Çaǧın, Tahir, Wang, Guofeng, Goddard, William A.

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 2.77 MB

english, 2004

5

Anisotropic behavior of energetic materials at elevated pressure and temperature

O.U. Ojeda Mota, Tahir Çağın

Journal:

Journal of Loss Prevention in the Process Industries

Année:

2011

Langue:

english

Fichier:

PDF, 1.59 MB

english, 2011

6

Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application

Çagin, Tahir, Che, Jianwei, Gardos, Michael N, Fijany, Amir, Goddard, William A

Journal:

Année:

1999

Langue:

english

Fichier:

PDF, 496 KB

english, 1999

7

Equilibrium limit of thermal conduction and boundary scattering in nanostructures

Haskins, Justin B., Kınacı, Alper, Sevik, Cem, Çağın, Tahir

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 2.44 MB

english, 2014

8

First Principles Calculation of p K a Values for 5-Substituted Uracils

Jang, Yun Hee, Sowers, Lawrence C., Çaǧin, Tahir, Goddard, William A.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 141 KB

english, 2001

9

Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni

Qi, Yue, Çağın, Tahir, Kimura, Yoshitaka, Goddard, William A.

Journal:

Physical Review B

Année:

1999

Langue:

english

Fichier:

PDF, 186 KB

english, 1999

10

Elastic constants of sodium from molecular dynamics

Çagin, Tahir, Ray, John R.

Journal:

Physical Review B

Année:

1988

Langue:

english

Fichier:

PDF, 752 KB

english, 1988

11

Multiscale Modeling (From Atoms to Devices) || First-Principles Alloy Thermodynamics

Derosa, Pedro, Cagin, Tahir

Année:

2010

Langue:

english

Fichier:

PDF, 1.52 MB

english, 2010

12

Dynamic Charge Equilibration-Morse stretch force field: Application to energetics of pure silica zeolites

Jan Sefcik, Ersan Demiralp, Tahir Cagin, William A. Goddard III

Journal:

Journal of Computational Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 131 KB

english, 2002

13

A method for modeling icosahedral virions: Rotational symmetry boundary conditions

Tahir Çağin, Michael Holder, B. Montgomery Pettitt

Journal:

Journal of Computational Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 748 KB

english, 1991

14

Local chain dynamics of a model polycarbonate near glass transition temperature: A molecular dynamics simulation

Cun Feng Fan, Tahir Çagin, Wen Shi, Kennith A. Smith

Journal:

Macromolecular Theory and Simulations

Année:

1997

Langue:

english

Fichier:

PDF, 1.11 MB

english, 1997

15

Coarse grain modeling of polyimide copolymers

Arnab Chakrabarty, Tahir Cagin

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 697 KB

english, 2010

16

Sugar, water and free volume networks in concentrated sucrose solutions

Valeria Molinero, Tahir Çaǧın, William A. Goddard III

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 317 KB

english, 2003

17

Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni

Yue Qi, Alejandro Strachan, Tahir Cagin, William A Goddard III

Journal:

Materials Science and Engineering: A

Année:

2001

Langue:

english

Fichier:

PDF, 443 KB

english, 2001

18

Molecular dynamics simulations of 1/2 a〈1 1 1〉 screw dislocation in Ta

Guofeng Wang, Alejandro Strachan, Tahir Cagin, William A. Goddard III

Journal:

Materials Science and Engineering: A

Année:

2001

Langue:

english

Fichier:

PDF, 242 KB

english, 2001

19

Novel algorithms for massively parallel, long-term, simulation of molecular dynamics systems

Amir Fijany, Tahir Çağin, Andres Jaramillo-Botero, William Goddard III

Journal:

Advances in Engineering Software (Thomson Reuters)

Année:

1998

Langue:

english

Fichier:

PDF, 234 KB

english, 1998

20

Generalized extended empirical bond-order dependent force fields including nonbond interactions

Jianwei Che, Tahir Çağın, William A. Goddard III

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1999

Langue:

english

Fichier:

PDF, 214 KB

english, 1999

21

Thermal interactions in nanoscale fluid flow: molecular dynamics simulations with solid–liquid interfaces

Bo Hung Kim, Ali Beskok, Tahir Cagin

Journal:

Microfluidics and Nanofluidics

Année:

2008

Langue:

english

Fichier:

PDF, 625 KB

english, 2008

22

Viscous heating in nanoscale shear driven liquid flows

Bo Hung Kim, Ali Beskok, Tahir Cagin

Journal:

Microfluidics and Nanofluidics

Année:

2010

Langue:

english

Fichier:

PDF, 731 KB

english, 2010

23

Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117

Seung Soon Jang, Valeria Molinero, Tahir Çagin, William A. Goddard III

Journal:

Solid State Ionics

Année:

2004

Langue:

english

Fichier:

PDF, 243 KB

english, 2004

24

O(N) parallel tight binding molecular dynamics simulation of carbon nanotubes

Cem Özdoğan, Gülay Dereli, Tahir Çağın

Journal:

Computer Physics Communications

Année:

2002

Langue:

english

Fichier:

PDF, 301 KB

english, 2002

25

Computational Materials Chemistry at the Nanoscale

Tahir Çağın, Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao, William A. Goddard

Journal:

Journal of Nanoparticle Research

Année:

1999

Langue:

english

Fichier:

PDF, 361 KB

english, 1999

26

A multiscale approach for modeling crystalline solids

Alberto M. Cuitiño, Laurent Stainier, Guofeng Wang, Alejandro Strachan, Tahir Çağin, William A. Goddard, Michael Ortiz

Journal:

Scientific Modeling and Simulation SMNS

Année:

2001

Langue:

english

Fichier:

PDF, 437 KB

english, 2001

27

MPiSIM: Massively parallel simulation tool for metallic system

Yue Qi, Tahir Çağin, William A. Goddard

Journal:

Scientific Modeling and Simulation SMNS

Année:

2001

Langue:

english

Fichier:

PDF, 182 KB

english, 2001

28

Kinks in thea/2〈111〉 screw dislocation in Ta

Guofeng Wang, Alejandro Strachan, Tahir Çağin, William A. Goddard

Journal:

Scientific Modeling and Simulation SMNS

Année:

2001

Langue:

english

Fichier:

PDF, 116 KB

english, 2001

29

Crack propagation in a Tantalum nano-slab

Alejandro Strachan, Tahir Çağin, William A. Goddard

Journal:

Scientific Modeling and Simulation SMNS

Année:

2001

Langue:

english

Fichier:

PDF, 393 KB

english, 2001

30

Molecular dynamics simulations to compute the bulk response of amorphous PMMA

Sandeep B. Sane, Tahir Çağin, Wolfgang G. Knauss, William A. Goddard

Journal:

Scientific Modeling and Simulation SMNS

Année:

2001

Langue:

english

Fichier:

PDF, 255 KB

english, 2001

31

Application of lightweight threading techniques to computational chemistry

John Thornley, Richard P. Muller, Daniel T. Mainz, Tahir Çağin, William A. Goddard

Journal:

Scientific Modeling and Simulation SMNS

Année:

2001

Langue:

english

Fichier:

PDF, 144 KB

english, 2001

32

Ab-initiostudies of pressure induced phase transitions in BaO

Mustafa Uludoğan, Tahir ÇağIn, Alejandro Strachan, William A. Goddard

Journal:

Scientific Modeling and Simulation SMNS

Année:

2001

Langue:

english

Fichier:

PDF, 113 KB

english, 2001

33

Electronic structure of the thermoelectric materials Bi2Te3 and Sb2Te3 from first-principles calculations

Wang, Guofeng, Cagin, Tahir

Journal:

Physical Review B

Année:

2007

Langue:

english

Fichier:

PDF, 503 KB

english, 2007

34

Structure and Dynamics of Water Within Single Wall Carbon Nanotubes and Self-Assembled Cyclic Peptide Nanotubes

Carvajal-Diaz, Jennifer A., Liu, Lijun, Cagin, Tahir

Journal:

Journal of Computational and Theoretical Nanoscience

Année:

2009

Langue:

english

Fichier:

PDF, 3.45 MB

english, 2009

35

High pressure structural transformation of selected metal organic frameworks – A theoretical investigation

Mousumi Mani Biswas, Tahir Cagin

Journal:

Materials Chemistry and Physics

Année:

2011

Langue:

english

Fichier:

PDF, 678 KB

english, 2011

36

Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments

Luo, Sheng-Nian, Ahrens, Thomas, Çağın, Tahir, Strachan, Alejandro, Goddard, William, Swift, Damian

Journal:

Physical Review B

Année:

2003

Langue:

english

Fichier:

PDF, 129 KB

english, 2003

37

Molecular Modeling of Polycarbonate. 1. Force Field, Static Structure, and Mechanical Properties

Fan, Cun Feng, Cagin, Tahir, Chen, Zhuo Min, Smith, Kennith A.

Journal:

Année:

1994

Langue:

english

Fichier:

PDF, 1.04 MB

english, 1994

38

Investigation of effective mass of carriers in Bi2Te3̸Sb2Te3 superlattices via electronic structure studies on its component crystals

Wang, Guofeng, Cagin, Tahir

Journal:

Applied Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 840 KB

english, 2006

39

On the limitations of the DFT+U approach to energetics of actinides

Saurabh Bajaj, Cem Sevik, Tahir Cagin, Andres Garay, P.E.A. Turchi, Raymundo Arróyave

Journal:

Computational Materials Science

Année:

2012

Langue:

english

Fichier:

PDF, 534 KB

english, 2012

40

Insights from theoretical calculations on structure, dynamics, phase behavior and hydrogen sorption in nanoporous metal organic frameworks

Mousumi Mani-Biswas, Tahir Cagin

Journal:

Computational and Theoretical Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2012

41

Molecular dynamics modeling of stishovite

Sheng-Nian Luo, Tahir Çaǧin, Alejandro Strachan, William A. Goddard III, Thomas J. Ahrens

Journal:

Earth and Planetary Science Letters

Année:

2002

Langue:

english

Fichier:

PDF, 411 KB

english, 2002

42

Factors affecting molecular dynamics simulated vitreous silica structures

Norman T Huff, Ersan Demiralp, Tahir Çagin, William A Goddard III

Journal:

Journal of Non-Crystalline Solids

Année:

1999

Langue:

english

Fichier:

PDF, 125 KB

english, 1999

43

Theoretical studies on VPI-5. 3.: The MS-Q force field for aluminophosphate zeolites

Osamu Kitao, Ersan Demiralp, Tahir Cagin, Siddharth Dasgupta, Masuhiro Mikami, Kazutoshi Tanabe, William A. Goddard III

Journal:

Computational Materials Science

Année:

1999

Langue:

english

Fichier:

PDF, 67 KB

english, 1999

44

Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water

La Francois, Christopher J., Jang, Yun Hee, Cagin, Tahir, Goddard, William A., Sowers, Lawrence C.

Journal:

Chemical Research in Toxicology

Année:

2000

Langue:

english

Fichier:

PDF, 248 KB

english, 2000

45

Molecular dynamics with a variable number of molecules

Çağin, Tahir, Pettitt, B. Montgomery

Journal:

Molecular Physics

Année:

1991

Langue:

english

Fichier:

PDF, 376 KB

english, 1991

46

Grand Molecular Dynamics: A Method for Open Systems

Çagin, Tahir, Pettitt, B. Montgomery

Journal:

Molecular Simulation

Année:

1991

Langue:

english

Fichier:

PDF, 1.18 MB

english, 1991

47

Characterization of thermal transport in low-dimensional boron nitride nanostructures

Sevik, Cem, Kinaci, Alper, Haskins, Justin B., Çağın, Tahir

Journal:

Physical Review B

Année:

2011

Langue:

english

Fichier:

PDF, 696 KB

english, 2011

48

Molecular modelling of dendrimers for nanoscale applications

Çagin, Tahir, Wang, Guofeng, Martin, Ryan, Breen, Nicholas, Goddard, William A

Journal:

Année:

2000

Langue:

english

Fichier:

PDF, 923 KB

english, 2000

49

Effect of Solvent and pH on the Structure of PAMAM Dendrimers

Maiti, Prabal K., Çaǧın, Tahir, Lin, Shiang-Tai, Goddard, William A.

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 742 KB

english, 2005

50

Multiscale modeling and simulation methods with applications to dendritic polymers

Tahir Cagin, Guofeng Wang, Ryan Martin, Georgios Zamanakos, Nagarajan Vaidehi, Daniel T Mainz, William A Goddard III

Journal:

Computational and Theoretical Polymer Science

Année:

2001

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2001