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Items where Person is "Çağin-T"

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Number of items: 57.

Bajaj, Saurabh and Sevik, Cem and Çağin, Tahir et al. (2012) On the limitations of the DFT+U approach to energetics of actinides. Computational Materials Science, 59 . pp. 48-56. ISSN 0927-0256. http://resolver.caltech.edu/CaltechAUTHORS:20120511-134220017

Arman, B. and An, Q. and Luo, S. N. et al. (2011) Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading. Journal of Applied Physics, 109 (1). Art. No. 013503. ISSN 0021-8979. http://resolver.caltech.edu/CaltechAUTHORS:20110315-091122726

Maiti, Prabal K. and Li, Youyong and Çağin, Tahir et al. (2009) Structure of polyamidoamide dendrimers up to limiting generations : a mesoscale description. Journal of Chemical Physics, 130 (14). Art. No. 144902. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20090707-135227029

Zhang, Qing and Qi, Yue and Hector, Louis G., Jr. et al. (2007) Origin of static friction and its relationship to adhesion at the atomic scale. Physical Review B, 75 (14). Art. No. 144114. ISSN 1098-0121. http://resolver.caltech.edu/CaltechAUTHORS:ZHAprb07a

Duan, Gang and Lind, Mary Laura and Demetriou, Marios D. et al. (2006) Strong configurational dependence of elastic properties for a binary model metallic glass. Applied Physics Letters, 89 (15). Art. No. 151901. ISSN 0003-6951. http://resolver.caltech.edu/CaltechAUTHORS:DUAapl06

Zhang, Qingsong and Çağin, Tahir and Goddard, William A., III (2006) The ferroelectric and cubic phases in BaTiO_3 ferroelectrics are also antiferroelectric. Proceedings of the National Academy of Sciences of the United States of America, 103 (40). pp. 14695-14700. ISSN 0027-8424. PMCID PMC1595414. http://resolver.caltech.edu/CaltechAUTHORS:ZHApnas06

Xu, Peng and Çağin, Tahir and Goddard, William A., III (2005) Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper. Journal of Chemical Physics, 123 (10). Art. No. 104506. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:XUPjcp05

Zhang, Qing and Qi, Yue and Hector, Louis G., Jr. et al. (2005) Atomic simulations of kinetic friction and its velocity dependence at Al/Al and alpha-Al_2O_3/alpha-Al_2O_3 interfaces. Physical Review B, 72 (4). Art. No. 045406. ISSN 1098-1021. http://resolver.caltech.edu/CaltechAUTHORS:ZHAprb05

Duan, Gang and Xu, Donghua and Zhang, Qing et al. (2005) Molecular dynamics study of the binary Cu_(46)Zr_(54) metallic glass motivated by experiments: Glass formation and atomic-level structure. Physical Review B, 71 (22). Art. No. 224208. ISSN 1098-0121. http://resolver.caltech.edu/CaltechAUTHORS:DUAprb05

Jang, Seung Soon and Lin, Shiang-Tai and Çağin, Tahir et al. (2005) Nanophase Segregation and Water Dynamics in the Dendrion Diblock Copolymer Formed from the Fréchet Polyaryl Ethereal Dendrimer and Linear PTFE. Journal of Physical Chemistry B, 109 (20). pp. 10154-10167. ISSN 1520-6106. http://resolver.caltech.edu/CaltechAUTHORS:20170408-143830130

Maiti, Prabal K. and Çağin, Tahir and Lin, Shiang-Tai et al. (2005) Effect of Solvent and pH on the Structure of PAMAM Dendrimers. Macromolecules, 38 (3). pp. 979-991. ISSN 0024-9297. http://resolver.caltech.edu/CaltechAUTHORS:20170724-070314201

Maiti, Prabal K. and Çağin, Tahir and Wang, Guofeng et al. (2004) Structure of PAMAM Dendrimers: Generations 1 through 11. Macromolecules, 37 (16). pp. 6236-6254. ISSN 0024-9297. http://resolver.caltech.edu/CaltechAUTHORS:20170724-090640790

Lin, Shiang-Tai and Jang, Seung Soon and Çağin, Tahir et al. (2004) Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations. Journal of Physical Chemistry B, 108 (28). pp. 10041-10052. ISSN 1520-6106. http://resolver.caltech.edu/CaltechAUTHORS:20170524-113944002

Molinero, Valeria and Çağin, Tahir and Goddard, William A., III (2004) Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation. Journal of Physical Chemistry A, 108 (17). pp. 3699-3712. ISSN 1089-5639. http://resolver.caltech.edu/CaltechAUTHORS:20170315-154452450

Jang, Seung Soon and Molinero, Valeria and Çağin, Tahir et al. (2004) Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence. Journal of Physical Chemistry B, 108 (10). pp. 3149-3157. ISSN 1520-6106. http://resolver.caltech.edu/CaltechAUTHORS:20170524-113944247

Zhang, Qing and Çağin, Tahir and van Duin, Adri et al. (2004) Adhesion and nonwetting-wetting transition in the Al/alpha-Al_2O_3 interface. Physical Review B, 69 (4). Art. No. 045423. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:ZHAprb04

Wang, Guofeng and Strachan, Alejandro and Çağin, Tahir et al. (2003) Atomistic simulations of kinks in 1/2a<111> screw dislocations in bcc tantalum. Physical Review B, 68 (22). Art. No. 224101. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:WANprb03b

Lee, Hyon-Jee and Çağin, Tahir and Johnson, William L. et al. (2003) Criteria for formation of metallic glasses: The role of atomic size ratio. Journal of Chemical Physics, 119 (18). pp. 9858-9870. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:LEEjcp03

Luo, Sheng-Nian and Ahrens, Thomas J. and Çağin, Tahir et al. (2003) Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments. Physical Review B, 68 (13). Art. No. 134206. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:LUOprb03

Molinero, Valeria and Çağin, Tahir and Goddard, William A., III (2003) Sugar, water and free volume networks in concentrated sucrose solutions. Chemical Physics Letters, 377 (3-4). pp. 469-474. ISSN 0009-2614. http://resolver.caltech.edu/CaltechAUTHORS:20170408-163948276

Jang, Seung Soon and Çağin, Tahir and Goddard, William A., III (2003) Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations. Journal of Chemical Physics, 119 (3). pp. 1843-1854. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:JANjcp03

Wang, Guofeng and Strachan, Alejandro and Çağin, Tahir et al. (2003) Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials. Physical Review B, 67 (14). Art. No. 140101(R). ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:WANprb03

Luo, Sheng-Nian and Çağin, Tahir and Strachan, Alejandro et al. (2002) Molecular dynamics modeling of stishovite. Earth and Planetary Science Letters, 202 (1). pp. 147-157. ISSN 0012-821X. http://resolver.caltech.edu/CaltechAUTHORS:20141022-080304073

Goddard, William A., III and Zhang, Qingsong and Uludogan, Mustafa et al. (2002) The ReaxFF polarizable reactive force fields for molecular dynamics simulation of ferroelectrics. In: Fundamental physics of ferroelectrics 2002. AIP Conference Proceedings. No.626. American Institute of Physics , Melville, N.Y., pp. 45-55. ISBN 0-7354-0079-2 . http://resolver.caltech.edu/CaltechAUTHORS:20111026-130045474

Qi, Yue and Cheng, Yang-Tse and Çağin, Tahir et al. (2002) Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies. Physical Review B, 66 (8). Art. No. 085420. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:QIYprb02

Strachan, Alejandro and Çağin, Tahir and Gülseren, Oğuz et al. (2002) First Principles Force Field for Metallic Tantalum. . (Unpublished) http://resolver.caltech.edu/CaltechAUTHORS:20190702-100852563

Zhou, Yanhua and Çağin, Tahir and Yamaguchi, Elaine S. et al. (2001) Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry. In: Solid-Liquid Interface Theory. ACS Symposium Series. No.789. American Chemical Society , Washington, DC, pp. 158-177. ISBN 9780841237179. http://resolver.caltech.edu/CaltechAUTHORS:20161130-155623074

Qi, Yue and Çağin, Tahir and Johnson, William L. et al. (2001) Melting and crystallization in Ni nanoclusters: The mesoscale regime. Journal of Chemical Physics, 115 (1). pp. 385-394. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:QIYjcp01

Hwang, Sungu and Blanco, Mario and Demiralp, Ersan et al. (2001) The MS-Q Force Field for Clay Minerals: Application to Oil Production. Journal of Physical Chemistry B, 105 (19). pp. 4122-4127. ISSN 1520-6106. http://resolver.caltech.edu/CaltechAUTHORS:20170419-104855153

Cuitiño, Alberto M. and Stainier, Laurent and Wang, Guofeng et al. (2001) A multiscale approach for modeling crystalline solids. Journal of Computer-Aided Materials Design, 8 (2/3). pp. 127-149. ISSN 0928-1045. http://resolver.caltech.edu/CaltechAUTHORS:20171212-152625957

Strachan, Alejandro and Çağin, Tahir and Goddard, William A., III (2001) Reply to “Comment on ‘Phase diagram of MgO from density-functional theory and molecular-dynamics simulations’”. Physical Review B, 63 (9). Art. No. 096102. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:STRAprb01b

Strachan, Alejandro and Çağin, Tahir and Goddard, William A., III (2001) Critical behavior in spallation failure of metals. Physical Review B, 63 (6). Art. No. 060103. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:STRAprb01a

Jang, Yun Hee and Sowers, Lawrence C. and Çağin, Tahir et al. (2001) First Principles Calculation of pK_a Values for 5-Substituted Uracils. Journal of Physical Chemistry A, 105 (1). pp. 274-280. ISSN 1089-5639. http://resolver.caltech.edu/CaltechAUTHORS:20170720-070311835

Che, Jianwei and Çağin, Tahir and Deng, Weiqiao et al. (2000) Thermal conductivity of diamond and related materials from molecular dynamics simulations. Journal of Chemical Physics, 113 (16). pp. 6888-6900. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:CHEjcp00

La Francois, Christopher J. and Jang, Yun Hee and Çağin, Tahir et al. (2000) Conformation and Proton Configuration of Pyrimidine Deoxynucleoside Oxidation Damage Products in Water. Chemical Research in Toxicology, 13 (6). pp. 462-470. ISSN 0893-228X. http://resolver.caltech.edu/CaltechAUTHORS:20170808-103601650

Çağin, Tahir and Wang, Guofeng and Martin, Ryan et al. (2000) Molecular modelling of dendrimers for nanoscale applications. Nanotechnology, 11 (2). pp. 77-84. ISSN 0957-4484. http://resolver.caltech.edu/CaltechAUTHORS:CAGnano00

Hua, Xinlei and Çağin, Tahir and Che, Jianwei et al. (2000) QM(DFT) and MD studies on formation mechanisms of C_(60) fullerenes. Nanotechnology, 11 (2). pp. 85-88. ISSN 0957-4484. http://resolver.caltech.edu/CaltechAUTHORS:HUAnano00

Che, Jianwei and Çağin, Tahir and Goddard, William A., III (2000) Thermal conductivity of carbon nanotubes. Nanotechnology, 11 (2). pp. 65-69. ISSN 0957-4484. http://resolver.caltech.edu/CaltechAUTHORS:CHEnano00

Zhou, Yanhua and Jiang, Shaoyi and Çağin, Tahir et al. (2000) Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors. Journal of Physical Chemistry A, 104 (11). pp. 2508-2524. ISSN 1089-5639. http://resolver.caltech.edu/CaltechAUTHORS:20170720-070312192

Strachan, Alejandro and Çağin, Tahir and Goddard, William A., III (1999) Phase diagram of MgO from density-functional theory and molecular-dynamics simulations. Physical Review B, 60 (22). pp. 15084-15093. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:STRAprb99

Çağin, Tahir and Che, Jianwei and Gardos, Michael N. et al. (1999) Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application. Nanotechnology, 10 (3). pp. 278-284. ISSN 0957-4484. http://resolver.caltech.edu/CaltechAUTHORS:CAGnano99

Che, Jianwei and Çağin, Tahir and Goddard, William A., III (1999) Studies of fullerenes and carbon nanotubes by an extended bond order potential. Nanotechnology, 10 (3). pp. 263-268. ISSN 0957-4484. http://resolver.caltech.edu/CaltechAUTHORS:CHEnano99

Ikeda, Hideyuki and Qi, Yue and Çağin, Tahir et al. (1999) Strain Rate Induced Amorphization in Metallic Nanowires. Physical Review Letters, 82 (14). pp. 2900-2903. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:IKEprl99

Çağin, Tahir and Che, Jianwei and Qi, Yue et al. (1999) Computational Materials Chemistry at the Nanoscale. Journal of Nanoparticle Research, 1 (1). pp. 51-69. ISSN 1388-0764 . http://resolver.caltech.edu/CaltechAUTHORS:20170408-171509848

Demiralp, Ersan and Çağin, Tahir and Goddard, William A., III (1999) Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass. Physical Review Letters, 82 (8). pp. 1708-1711. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:DEMprl99

Qi, Yue and Çağin, Tahir and Kimura, Yoshitaka et al. (1999) Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni. Physical Review B, 59 (5). pp. 3527-3533. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:QIYprb99

Çağin, Tahir and Dereli, G. and Uludogan, M. et al. (1999) Thermal and mechanical properties of some fcc transition metals. Physical Review B, 59 (5). pp. 3468-3473. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:CAGprb99

Gao, Guanghua and Çağin, Tahir and Goddard, William A., III (1998) Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes. Nanotechnology, 9 (3). pp. 184-191. ISSN 0957-4484. http://resolver.caltech.edu/CaltechAUTHORS:GAOnanotech98

Çağin, T. and Jaramillo-Botero, A. and Gao, G. et al. (1998) Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump. Nanotechnology, 9 (3). pp. 143-152. ISSN 0957-4484. http://resolver.caltech.edu/CaltechAUTHORS:CAGnanotech98

Gao, Guanghua and Çağin, Tahir and Goddard, William A., III (1998) Position of K atoms in doped single-walled carbon nanotube crystals. Physical Review Letters, 80 (25). pp. 5556-5559. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:GAOprl98

Fan, Cun Feng and Çağin, Tahir (1995) Wetting of crystalline polymer surfaces: A molecular dynamics simulation. Journal of Chemical Physics, 103 (20). pp. 9053-9061. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:FANjcp95

Seong, Hyangsuk and Mahanti, S. D. and Sen, Surajit et al. (1992) Melting of a repulsive screened Coulomb system in two dimensions: Effect of corrugation. Physical Review B, 46 (14). pp. 8748-8755. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:SEOprb92b

Seong, Hyangsuk and Sen, Surajit and Çağin, Tahir et al. (1992) Domains and domain walls in graphite intercalation compounds. Physical Review B, 45 (16). pp. 8841-8844. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:SEOprb92a

Ji, Jie and Çağin, Tahir and Pettitt, B. Montgomery (1992) Dynamic simulations of water at constant chemical potential. Journal of Chemical Physics, 96 (2). pp. 1333-1342. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:JIJjcp92

Çağin, Tahir and Ray, John R. (1988) Isothermal molecular-dynamics ensembles. Physical Review A, 37 (11). pp. 4510-4513. ISSN 0556-2791. http://resolver.caltech.edu/CaltechAUTHORS:CAGpra88b

Çağin, Tahir and Ray, John R. (1988) Elastic constants of sodium from molecular dynamics. Physical Review B, 37 (2). pp. 699-705. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:CAGprb88c

Çağin, Tahir and Ray, John R. (1988) Fundamental treatment of molecular-dynamics ensembles. Physical Review A, 37 (1). pp. 247-251. ISSN 0556-2791. http://resolver.caltech.edu/CaltechAUTHORS:CAGpra88a

This list was generated on Thu Jul 18 19:41:49 2019 PDT.