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51

in kesterite and stannite structures

Gürel, Tanju, Sevik, Cem, Çağın, Tahir

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 717 KB

english, 2011

52

Hydrogen Bonding and Molecular Rearrangement in 1,3,5-Triamino-2,4,6-trinitrobenzene under Compression

Ojeda, Oscar U., Çağın, Tahir

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 1.17 MB

english, 2011

53

The MS-Q Force Field for Clay Minerals: Application to Oil Production

Hwang, Sungu, Blanco, Mario, Demiralp, Ersan, Cagin, Tahir, Goddard, William A.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 186 KB

english, 2001

54

Thermal conductivity of BN-C nanostructures

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

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 1.24 MB

english, 2012

55

Thermo-mechanical stability and strength of peptide nanostructures from molecular dynamics: self-assembled cyclic peptide nanotubes

Carvajal Diaz, Jennifer A, Çağin, Tahir

Journal:

Year:

2010

Language:

english

File:

PDF, 455 KB

english, 2010

56

metallic glass motivated by experiments: Glass formation and atomic-level structure

Duan, Gang, Xu, Donghua, Zhang, Qing, Zhang, Guoyun, Cagin, Tahir, Johnson, William L., Goddard, William A.

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 516 KB

english, 2005

57

Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors

Zhou, Yanhua, Jiang, Shaoyi, Çaǧın, Tahir, Yamaguchi, Elaine S., Frazier, Rawls, Ho, Andrew, Tang, Yongchun, Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 2.43 MB

english, 2000

58

Phonon Engineering in Carbon Nanotubes by Controlling Defect Concentration

Sevik, Cem, Sevinçli, Hâldun, Cuniberti, Gianaurelio, Çağın, Tahir

Journal:

Year:

2011

Language:

english

File:

PDF, 906 KB

english, 2011

59

Influence of disorder on thermal transport properties of boron nitride nanostructures

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

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 531 KB

english, 2012

60

Fundamental treatment of molecular-dynamics ensembles

Çagin, Tahir, Ray, John R.

Journal:

Physical Review A

Year:

1988

Language:

english

File:

PDF, 552 KB

english, 1988

61

Finite-temperature Anisotropic Elastic Properties of Ni-Mn-In Magnetic Shape Memory Alloy

Williams, Kristen Smith, Cagin, Tahir

Journal:

MRS Proceedings

Year:

2009

Language:

english

File:

PDF, 173 KB

english, 2009

62

Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes

Gao, Guanghua, Çagin, Tahir, Goddard, William A

Journal:

Year:

1998

Language:

english

File:

PDF, 559 KB

english, 1998

63

Thermal conductivity of carbon nanotubes

Che, Jianwei, Çagin, Tahir, Goddard, William A

Journal:

Year:

2000

Language:

english

File:

PDF, 133 KB

english, 2000

64

Molecular dynamics simulations of thermal resistance at the liquid-solid interface

Kim, Bo Hung, Beskok, Ali, Cagin, Tahir

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 958 KB

english, 2008

65

Criteria for formation of metallic glasses: The role of atomic size ratio

Lee, Hyon-Jee, Cagin, Tahir, Johnson, William L., Goddard, William A.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 826 KB

english, 2003

66

interfaces

Zhang, Qing, Qi, Yue, Hector, Louis G., Çağın, Tahir, Goddard, William A.

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 884 KB

english, 2005

67

QM(DFT) and MD studies on formation mechanisms of C 60 fullerenes

Hua, Xinlei, Çagin, Tahir, Che, Jianwei, Goddard, William A

Journal:

Year:

2000

Language:

english

File:

PDF, 91 KB

english, 2000

68

Finite-temperature elasticity of fcc Al: Atomistic simulations and ultrasonic measurements

Pham, Hieu H., Williams, Michael E., Mahaffey, Patrick, Radovic, Miladin, Arroyave, Raymundo, Cagin, Tahir

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 578 KB

english, 2011

69

Thermo-mechanical properties of a piezoelectric polyimide carbon nanotube composite: Assessment of composite theories

Chakrabarty, Arnab, Çağın, Tahir

Journal:

Computational Materials Science

Year:

2014

Language:

english

File:

PDF, 2.02 MB

english, 2014

70

Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence

Jang, Seung Soon, Molinero, Valeria, Çaǧın, Tahir, Goddard, William A.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 248 KB

english, 2004

71

Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations

Lin, Shiang-Tai, Jang, Seung Soon, Çaǧın, Tahir, Goddard, William A.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 758 KB

english, 2004

72

Dynamics of Bengal Rose Encapsulated in the Meijer Dendrimer Box

Miklis, Paul, Çaǧin, Tahir, Goddard, William A.

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 377 KB

english, 1997

73

Simulation Studies on Hydrogen Sorption and Its Thermodynamics in Covalently Linked Carbon Nanotube Scaffold

Biswas, Mousumi Mani, Cagin, Tahir

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 3.89 MB

english, 2010

74

Cluster-ion bombardment studies to reveal the amorphization mode in strained Si 0.8 Ge 0.2

Martin, Michael S., Chen, Di, Thompson, Phillip E., Wang, Xuemei, Chu, Wei-Kan, Cagin, Tahir, Shao, Lin

Journal:

Philosophical Magazine Letters

Year:

2012

Language:

english

File:

PDF, 316 KB

english, 2012

75

Strain Rate Induced Amorphization in Metallic Nanowires

Ikeda, Hideyuki, Qi, Yue, Çagin, Tahir, Samwer, Konrad, Johnson, William L., Goddard, William A.

Journal:

Physical Review Letters

Year:

1999

Language:

english

File:

PDF, 262 KB

english, 1999

76

Nanophase Segregation and Water Dynamics in the Dendrion Diblock Copolymer Formed from the Fréchet Polyaryl Ethereal Dendrimer and Linear PTFE

Jang, Seung Soon, Lin, Shiang-Tai, Çaǧın, Tahir, Molinero, Valeria, Goddard, William A.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 1.33 MB

english, 2005

77

Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation

Molinero, Valeria, Çaǧın, Tahir, Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 344 KB

english, 2004

78

The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide

Jiang, Shaoyi, Frazier, Rawls, Yamaguchi, Elaine S., Blanco, Mario, Dasgupta, Siddharth, Zhou, Yanhua, Cagin, Tahir, Tang, Yongchun, Goddard, William A.

Journal:

Journal of Physical Chemistry B

Year:

1997

Language:

english

File:

PDF, 271 KB

english, 1997

79

Phase diagram of MgO from density-functional theory and molecular-dynamics simulations

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

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 213 KB

english, 1999

80

metallic glass to high-strain-rate shock loading: Plasticity, spall, and atomic-level structures

Arman, Bedri, Luo, Sheng-Nian, Germann, Timothy C., Çağın, Tahir

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 1.16 MB

english, 2010

81

Studies of fullerenes and carbon nanotubes by an extended bond order potential

Che, Jianwei, Çagin, Tahir, Goddard, William A

Journal:

Year:

1999

Language:

english

File:

PDF, 1.75 MB

english, 1999

82

Position of K Atoms in Doped Single-Walled Carbon Nanotube Crystals

Gao, Guanghua, Çağin, Tahir, Goddard, William A.

Journal:

Physical Review Letters

Year:

1998

Language:

english

File:

PDF, 360 KB

english, 1998

83

screw dislocations in bcc tantalum

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

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 480 KB

english, 2003

84

Critical behavior in spallation failure of metals

Strachan, Alejandro, Çağın, Tahir, Goddard, William A.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 312 KB

english, 2001

85

interface

Zhang, Qing, Çaǧın, Tahir, van Duin, Adri, Goddard, William A., Qi, Yue, Hector, Louis G.

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 217 KB

english, 2004

86

Isothermal molecular-dynamics ensembles

Çağin, Tahir, Ray, John R.

Journal:

Physical Review A

Year:

1988

Language:

english

File:

PDF, 520 KB

english, 1988

87

metallic glass motivated by experiments: Glass formation and atomic-level structure [Phys. Rev. B 71 , 224208 (2005)]

Duan, Gang, Xu, Donghua, Zhang, Qing, Zhang, Guoyun, Cagin, Tahir, Johnson, William L., Goddard, William A.

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 27 KB

english, 2006

88

Origin of static friction and its relationship to adhesion at the atomic scale

Zhang, Qing, Qi, Yue, Hector, Louis G., Cagin, Tahir, Goddard, William A.

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 210 KB

english, 2007

89

Reply to “Comment on ‘Phase diagram of MgO from density-functional theory and molecular- dynamics simulations’ ”

Strachan, Alejandro, Çağın, Tahir, Goddard, William A.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 18 KB

english, 2001

90

Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials

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

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 103 KB

english, 2003

91

Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies

Qi, Yue, Cheng, Yang-Tse, Çağin, Tahir, Goddard, William A.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 802 KB

english, 2002

92

Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper

Xu, Peng, Cagin, Tahir, Goddard, William A.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 822 KB

english, 2005

93

Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass

Demiralp, Ersan, Çağin, Tahir, Goddard, William A.

Journal:

Physical Review Letters

Year:

1999

Language:

english

File:

PDF, 154 KB

english, 1999

94

Molecular Dynamics Simulations of Piezoelectric Materials for Energy Harvesting Applications

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

Journal:

Materials Science Forum

Year:

2014

Language:

english

File:

PDF, 795 KB

english, 2014

95

Calculation of Mechanical, Thermodynamic and Transport Properties of Metallic Glass Formers

Çağin, Tahir, Kimura, Yoshitaka, Qi, Yue, Li, Hao, Ikeda, Hideyuki, Johnsonb, William L., Goddard, William A.

Journal:

MRS Proceedings

Year:

1998

Language:

english

File:

PDF, 361 KB

english, 1998

96

Influence of Core-Shell Architecture Parameters on Thermal Conductivity of Si-Ge Nanowires

Sarikurt, Sevil, Sevik, Cem, Kinaci, Alper, Haskins, Justin B., Cagin, Tahir

Journal:

MRS Proceedings

Year:

2015

Language:

english

File:

PDF, 2.00 MB

english, 2015

97

Molecular Dynamics Simulations of Glass Formation and Crystallization in Binary Liquid Metals

Lee, Hyon Jee, Cagin, Tahir, Goddard III, William A., Johnson, William L.

Journal:

Journal of Metastable and Nanocrystalline Materials

Year:

2003

Language:

english

File:

PDF, 410 KB

english, 2003

98

Mechanical Properties of Metal Nitrides for Radiation Resistant Coating Applications: A DFT Study

Mota, Oscar U. Ojeda, Araujo, Roy A., Wang, Haiyan, Çağın, Tahir

Journal:

Physics Procedia

Year:

2015

Language:

english

File:

PDF, 730 KB

english, 2015

99

Structure of polyamidoamide dendrimers up to limiting generations: A mesoscale description

Maiti, Prabal K., Li, Youyong, Cagin, Tahir, Goddard, William A.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.64 MB

english, 2009

100

Thermal transport properties of MoS 2 and MoSe 2 monolayers

Kandemir, Ali, Yapicioglu, Haluk, Kinaci, Alper, Çağın, Tahir, Sevik, Cem

Journal:

Year:

2016

Language:

english

File:

PDF, 754 KB

english, 2016