HR job title
- Professor
- Contact Info
- 1 979 862 1449
Cagin, Tahir Professor
Positions
- Professor, Materials Science and Engineering, College of Engineering
- Faculty Affiliate, Energy Institute, Texas A&M Engineering Experiment Station (TEES)
My research interests include: computational materials science and nanotechnology with emphasis on design; characterization and development of multifunctional nano-structured materials for device and sensor applications; fundamental studies on transport phenomena (heat, mass and momentum) at nanoscale and in confined media; thermal, mechanical, electronic and magnetic properties and phase behavior of materials; materials for thermal management, power generation and energy harvesting; and development and application of multiscale simulation methods.
- Overview
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- Research
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Overview
Publications
selected publications
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academic article
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Willhelm, D., Wilson, N., Arroyave, R., Qian, X., Cagin, T., Pachter, R., & Qian, X.
(2022).
Predicting Van der Waals Heterostructures by a Combined Machine Learning and Density Functional Theory Approach. ACS Applied Materials & Interfaces.
14(22), 25907-25919.
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Orhan, M., Kinaci, A., & Cagin, T.
(2020).
Acetonitrile confined in carbon nanotubes, part I: Structure, dynamic and transport properties. Journal of Molecular Liquids.
311, 113053-113053.
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Kart, S. O., Kart, H. H., & Cagin, T.
(2020).
Atomic-scale insights into structural and thermodynamic stability of spherical Al@Ni and Ni@Al core-shell nanoparticles. Journal of Nanoparticle Research.
22(6), 140.
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Li, J., Yuan, S., Qin, J., Huang, L., Bose, R., Pang, J., ... Zhou, H.
(2020).
Fluorescence Enhancement in the Solid State by Isolating Perylene Fluorophores in Metal-Organic Frameworks. ACS Applied Materials & Interfaces.
12(23), 26727-26732.
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Yuan, S., Huang, L., Huang, Z., Sun, D. i., Qin, J., Feng, L., ... Zhou, H.
(2020).
Continuous Variation of Lattice Dimensions and Pore Sizes in Metal-Organic Frameworks. Journal of the American Chemical Society.
142(10), 4732-4738.
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Orhan, M., Kinaci, A., & Cagin, T.
(2020).
Dielectric properties of acetonitrile confined in carbon nanotubes. Chemical Physics.
530, 110598-110598.
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Aksakal, B., Akdere, U., Gunay, S. D., Cagin, T., & Tasseven, C.
(2019).
Influence of repeating sequence on structural and thermal stability of crystalline domain of bombyx mori silk fibroin. Materials Research Express.
6(12), 125356-125356.
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Akgenc, B., & Cagin, T.
(2018).
Density functional theory of cubic zirconia and 6-15 mol% doped yttria-stabilized zirconia: structural and mechanical properties. Turkish Journal of Physics.
42(2), 223-231.
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Atilhan, M., Atilhan, S., Ullah, R., Anaya, B., Cagin, T., Yavuz, C. T., & Aparicio, S.
(2016).
High-Pressure Methane, Carbon Dioxide, and Nitrogen Adsorption on Amine-Impregnated Porous Montmorillonite Nanoclays. Journal of Chemical and Engineering Data.
61(8), 2749-2760.
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Carvajal-Diaz, J. A., & Cagin, T.
(2016).
Electrophoretic Transport of Na(+) and K(+) Ions Within Cyclic Peptide Nanotubes. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
120(32), 7872-7879.
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Sarikurt, S., Ozden, A., Kandemir, A., Sevik, C., Kinaci, A., Haskins, J. B., & Cagin, T.
(2016).
Tailoring thermal conductivity of silicon/germanium nanowires utilizing core-shell architecture. 119(15), 155101.
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Kandemir, A., Yapicioglu, H., Kinaci, A., an, T., & Sevik, C.
(2016).
Thermal transport properties of MoS2 and MoSe2 monolayers. Nanotechnology.
27(5), 055703-055703.
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Erdem, I., Kart, H. H., & Cagin, T.
(2015).
First principles lattice dynamics study of SnO2 polymorphs. Journal of Alloys and Compounds.
633, 272-279.
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Sarikurt, S., Sevik, C., Kinaci, A., Haskins, J. B., & Cagin, T.
(2015).
Influence of Core-Shell Architecture Parameters on Thermal Conductivity of Si-Ge Nanowires. MRS Online Proceedings Library.
1735, mrsf14-1735-cc14-34.
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Mota, O., Araujo, R. A., Wang, H., & an, T.
(2015).
Mechanical Properties of Metal Nitrides for Radiation Resistant Coating Applications: A DFT Study. Physics Procedia.
66, 576-585.
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Soykan, C., Kart, S. O., Sevik, C., & Cagin, T.
(2014).
Ab initio calculations of martensitic phase behavior in Ni2FeGa magnetic shape memory alloys. Journal of Alloys and Compounds.
611, 225-234.
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Kart, H. H., Yildirim, H., Kart, S. O., & Cagin, T.
(2014).
Physical properties of Cu nanoparticles: A molecular dynamics study. Materials Chemistry and Physics.
147(1-2), 204-212.
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Chakrabarty, A., & Cagin, T.
(2014).
Thermo-mechanical properties of a piezoelectric polyimide carbon nanotube composite: Assessment of composite theories. COMPUTATIONAL MATERIALS SCIENCE.
92, 185-191.
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Haskins, J. B., Knac, A., Sevik, C., & an, T.
(2014).
Equilibrium limit of thermal conduction and boundary scattering in nanostructures. Journal of Chemical Physics.
140(24), 244112-244112.
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Mbarki, R., Haskins, J. B., Kinaci, A., & Cagin, T.
(2014).
Temperature dependence of flexoelectricity in BaTiO3 and SrTiO3 perovskite nanostructures. Physics Letters, Section A: General, Atomic and Solid State Physics.
378(30-31), 2181-2183.
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Erdem, I., Kart, H. H., & Cagin, T.
(2014).
High pressure phase transitions in SnO2 polymorphs by first-principles calculations. Journal of Alloys and Compounds.
587, 638-645.
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Sevinli, H., Sevik, C., an, T., & Cuniberti, G.
(2013).
Erratum: A bottom-up route to enhance thermoelectric figures of merit in graphene nanoribbons. Scientific Reports.
3(1), 1355.
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Sevinli, H., Sevik, C., Can, T., & Cuniberti, G.
(2013).
A bottom-up route to enhance thermoelectric figures of merit in graphene nanoribbons. 3(1), 1228.
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Keralavarma, S. M., Cagin, T., Arsenlis, A., & Benzerga, A. A.
(2012).
Power-law creep from discrete dislocation dynamics. Physical Review Letters.
109(26), 265504.
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Martin, M. S., Chen, D. i., Thompson, P. E., Wang, X., Chu, W., Cagin, T., & Shao, L.
(2012).
Cluster-ion bombardment studies to reveal the amorphization mode in strained Si0.8Ge0.2. 92(11), 625-632.
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Kinaci, A., Haskins, J. B., Sevik, C., & Cagin, T.
(2012).
Thermal conductivity of BN-C nanostructures. 86(11), 115410.
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Sevik, C., Kinaci, A., Haskins, J. B., & Cagin, T.
(2012).
Influence of disorder on thermal transport properties of boron nitride nanostructures. 86(7), 075403.
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Kinaci, A., Haskins, J. B., & an, T.
(2012).
On calculation of thermal conductivity from Einstein relation in equilibrium molecular dynamics. Journal of Chemical Physics.
137(1), 014106-014106.
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Bajaj, S., Sevik, C., Cagin, T., Garay, A., Turchi, P., & Arroyave, R.
(2012).
On the limitations of the DFT plus U approach to energetics of actinides. COMPUTATIONAL MATERIALS SCIENCE.
59, 48-56.
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Mani-Biswas, M., & Cagin, T.
(2012).
Insights from theoretical calculations on structure, dynamics, phase behavior and hydrogen sorption in nanoporous metal organic frameworks. Computational and Theoretical Chemistry.
987, 42-56.
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Biswas, M. M., & Cagin, T.
(2011).
High pressure structural transformation of selected metal organic frameworks - A theoretical investigation. Materials Chemistry and Physics.
131(1-2), 44-51.
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Gurel, T., Sevik, C., & Cagin, T.
(2011).
Characterization of vibrational and mechanical properties of quaternary compounds Cu2ZnSnS4 and Cu2ZnSnSe4 in kesterite and stannite structures. 84(20), 205201.
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Sevik, C., Sevinli, H., Cuniberti, G., & Can, T.
(2011).
Phonon engineering in carbon nanotubes by controlling defect concentration. Nano Letters: a journal dedicated to nanoscience and nanotechnology.
11(11), 4971-4977.
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Ojeda, O. U., & an, T.
(2011).
Hydrogen bonding and molecular rearrangement in 1,3,5-triamino-2,4,6-trinitrobenzene under compression. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
115(42), 12085-12093.
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Sevik, C., Kinaci, A., Haskins, J. B., & Cagin, T.
(2011).
Characterization of thermal transport in low-dimensional boron nitride nanostructures. 84(8), 085409.
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Arman, B., Brandl, C., Luo, S. N., Germann, T. C., Misra, A., & Cagin, T.
(2011).
Plasticity in Cu(111)/Cu46Zr54 glass nanolaminates under uniaxial compression. 110(4), 043539.
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Pham, H. H., Williams, M. E., Mahaffey, P., Radovic, M., Arroyave, R., & Cagin, T.
(2011).
Finite-temperature elasticity of fcc Al: Atomistic simulations and ultrasonic measurements. Physical review B (PRB).
84(6), 064101.
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Sevik, C., & Cagin, T.
(2011).
Investigation of thermoelectric properties of chalcogenide semiconductors from first principles. 109(12), 123712.
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Haskins, J., Knac, A., Sevik, C., Sevinli, H., Cuniberti, G., & Can, T.
(2011).
Control of thermal and electronic transport in defect-engineered graphene nanoribbons. ACS Nano.
5(5), 3779-3787.
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Pham, H. H., Arman, B., Luo, S. N., & Cagin, T.
(2011).
Shock compression and spallation of palladium bicrystals with a Sigma 5 grain boundary. 109(8), 086107.
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Haskins, J. B., Knac, A., & Can, T.
(2011).
Thermal conductivity of Si-Ge quantum dot superlattices. Nanotechnology.
22(15), 155701-155701.
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Arman, B., An, Q., Luo, S. N., Desai, T. G., Tonks, D. L., Cagin, T., & Goddard, W.
(2011).
Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading. 109(1), 013503.
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Soykan, C., Ozdemir Kart, S., & Cagin, T.
(2010).
Structural and mechanical properties of ZnTe in the zincblende phase. Archives of Materials Science and Engineering.
46(2), 115-119.
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Biswas, M. M., & Cagin, T.
(2010).
Simulation studies on hydrogen sorption and its thermodynamics in covalently linked carbon nanotube scaffold. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
114(43), 13752-13763.
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Kinaci, A., Sevik, C., & Cagin, T.
(2010).
Electronic transport properties of SrTiO3 and its alloys: Sr1-xLaxTiO3 and SrTi1-xMxO3 (M = Nb, Ta). 82(15), 155114.
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Kart, S. O., & Cagin, T.
(2010).
Elastic properties of Ni2MnGa from first-principles calculations. Journal of Alloys and Compounds.
508(1), 177-183.
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Erdem, I., Kart, H. H., & Cagin, T.
(2010).
First principles studies of SnO at different structures. Archives of Materials Science and Engineering.
45(2), 108-113.
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Pham, H. H., & Cagin, T.
(2010).
Fundamental studies on stress-corrosion cracking in iron and underlying mechanisms. ACTA MATERIALIA.
58(15), 5142-5149.
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Pham, H. H., & Cagin, T.
(2010).
Lattice Dynamics and Second and Third Order Elastic Constants of Iron at Elevated Pressures. Computers, Materials and Continua.
16(2), 175-194.
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Ojeda, O. U., & Cagin, T.
(2010).
Multiscale Modeling of Crystalline Energetic Materials. Computers, Materials and Continua.
16(2), 127-173.
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Sevik, C., & Cagin, T.
(2010).
Ab initio study of thermoelectric transport properties of pure and doped quaternary compounds. 82(4), 045202.
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Kim, B. H., Beskok, A., & Cagin, T.
(2010).
Viscous heating in nanoscale shear driven liquid flows. 9(1), 31-40.
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Chakrabarty, A., & Cagin, T.
(2010).
Coarse grain modeling of polyimide copolymers. POLYMER.
51(12), 2786-2794.
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Arman, B., Luo, S., Germann, T. C., & Cagin, T.
(2010).
Dynamic response of Cu46Zr54 metallic glass to high-strain-rate shock loading: Plasticity, spall, and atomic-level structures. 81(14), 144201.
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Diaz, J., & Cain, T.
(2010).
Thermo-mechanical stability and strength of peptide nanostructures from molecular dynamics: self-assembled cyclic peptide nanotubes. Nanotechnology.
21(11), 115703-115703.
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Sevik, C., & Cagin, T.
(2009).
Assessment of thermoelectric performance of Cu2ZnSnX4, X=S, Se, and Te. 95(11), 112105.
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Kalay, M., Kart, H. H., Kart, S. O., & Cagin, T.
(2009).
Elastic properties and pressure induced transitions of ZnO polymorphs from first-principle calculations. Journal of Alloys and Compounds.
484(1-2), 431-438.
-
Sevik, C., & Cagin, T.
(2009).
Mechanical and electronic properties of CeO2, ThO2, and (Ce,Th)O-2 alloys. 80(1), 014108.
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Yilmaz, D. E., Bulutay, C., & Cagin, T.
(2009).
Analysis of strain fields in silicon nanocrystals. 94(19), 191914.
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Majdoub, M. S., Sharma, P., & ain, T.
(2009).
Erratum: Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures [Phys. Rev. B 78, 121407(R) (2008)]. Physical review B (PRB).
79(15), 159901.
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Carvajal-Diaz, J. A., Liu, L., & Cagin, T.
(2009).
Structure and Dynamics of Water Within Single Wall Carbon Nanotubes and Self-Assembled Cyclic Peptide Nanotubes. Journal of Computational and Theoretical Nanoscience.
6(4), 894-902.
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Maiti, P. K., Li, Y., Cagin, T., & Goddard, W. A.
(2009).
Structure of polyamidoamide dendrimers up to limiting generations: a mesoscale description. Journal of Chemical Physics.
130(14), 144902-144902.
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Uludogan, M., Cagin, T., & Tomak, M.
(2009).
Transferability of Sutton-Chen Potential Parameters in Au-Ni Binary Metal Alloys. Journal of Computational and Theoretical Nanoscience.
6(4), 942-949.
-
Kart, H. H., Uludogan, M., & Cagin, T.
(2009).
DFT studies of sulfur induced stress corrosion cracking in nickel. COMPUTATIONAL MATERIALS SCIENCE.
44(4), 1236-1242.
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Kart, H. H., Wang, G., Karaman, I., & Cagin, T.
(2009).
MOLECULAR DYNAMICS STUDY OF THE COALESCENCE OF EQUAL AND UNEQUAL SIZED Cu NANOPARTICLES. International Journal of Modern Physics C: computational physics and physical computation.
20(2), 179-196.
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KART, H. H., WANG, G., KARAMAN, I., & AIN, T.
(2009).
MOLECULAR DYNAMICS STUDY OF THE COALESCENCE OF EQUAL AND UNEQUAL SIZED Cu NANOPARTICLES. 20(02), 179-196.
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KART, H. H., WANG, G., KARAMAN, I., & AIN, T.
(2009).
MOLECULAR DYNAMICS STUDY OF THE COALESCENCE OF EQUAL AND UNEQUAL SIZEDCuNANOPARTICLES. 20(02), 179-196.
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Kim, B. H., Beskok, A., & Cagin, T.
(2008).
Molecular dynamics simulations of thermal resistance at the liquid-solid interface. Journal of Chemical Physics.
129(17), 174701-174701.
-
Kim, B. H., Beskok, A., & Cagin, T.
(2008).
Thermal interactions in nanoscale fluid flow: molecular dynamics simulations with solid-liquid interfaces. 5(4), 551-559.
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Bilge, M., Kart, S. O., Kart, H. H., & Cagin, T.
(2008).
B3-B1 phase transition and pressure dependence of elastic properties of ZnS. Materials Chemistry and Physics.
111(2-3), 559-564.
-
Majdoub, M. S., Sharma, P., & Cagin, T.
(2008).
Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures. 78(12), 121407.
-
Chakrabarty, A., & Cagin, T.
(2008).
Computational studies on mechanical and thermal properties of carbon nanotube based nanostructures. Computers, Materials and Continua.
7(3), 167-189.
-
Yilmaz, D. E., Bulutay, C., & Cagin, T.
(2008).
Pathways of bond topology transitions at the interface of silicon nanocrystals and amorphous silica matrix. 77(15), 155306.
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Uludogan, M., Guarin, D. P., Gomez, Z. E., Cagin, T., & Goddard, W. A.
(2008).
DFT studies on ferroelectric ceramics and their alloys: BaTiO
3 , PbTiO3 , SrTiO3 , AgNbO3 , AgTaO3 , Pbx Ba1-x TiO3 and Srx Ba1-x TiO3 . CMES Computer Modeling in Engineering and Sciences. 24(2-3), 215-238.
-
Majdoub, M. S., Sharma, P., & Cagin, T.
(2008).
Enhanced size-dependent piezoelectricity and elasticity in nanostructures due to the flexoelectric effect. 77(12), 125424.
-
Yilmaz, D. E., Bulutay, C., & Cagin, T.
(2008).
Atomistic structure simulation of silicon nanocrystals driven with suboxide penalty energies. Journal of Nanoscience and Nanotechnology.
8(2), 635-639.
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Uludogan, M., Guarin, D. P., Gomez, Z. E., Cagin, T., & Goddard, W.
(2008).
DFT studies on ferroelectric ceramics and their alloys: BaTiO3, PbTiO3, SrTiO3, AgNbO3, AgTAO(3), PbxBa1-xTiO3 and Sr7(x)Ba(1-x)TiO(3). CMES Computer Modeling in Engineering and Sciences.
24(2-3), 215-238.
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Kanatzidis, M. G., Poeppelmeier, K. R., Bobev, S., Guloy, A. M., Hwu, S., Lachgar, A., ... Seshadri, R.
(2008).
Report from the third workshop on future directions of solid-state chemistry: The status of solid-state chemistry and its impact in the physical sciences. Progress in Solid State Chemistry.
36(1-2), 1-133.
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Cagin, T., & Kart, H. H.
(2008).
The effects of boron impurity atoms on nickel 5 (012) grain boundary by first principles calculations. Journal of Achievements in Materials and Manufacturing Engineering.
31(2), 177-180.
-
Wang, G., & Cagin, T.
(2007).
Electronic structure of the thermoelectric materials Bi2Te3 and Sb2Te3 from first-principles calculations. 76(7), 075201.
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Zhang, Q., Qi, Y., Hector, L. G., Cagin, T., & Goddard, W. A.
(2007).
Origin of static friction and its relationship to adhesion at the atomic scale. Physical review B (PRB).
75(14), 144114.
-
Kart, S. O., Tomak, M., Uludogan, M., & Cagin, T.
(2006).
Structural, thermodynamical, and transport properties of undercooled binary Pd-Ni alloys. Materials Science & Engineering: A.
435, 736-744.
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Wang, G., & Cagin, T.
(2006).
Investigation of effective mass of carriers in Bi2Te3Sb2Te3 superlattices via electronic structure studies on its component crystals. 89(15), 152101.
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Duan, G., Lind, M. L., Demetriou, M. D., Johnson, W. L., Goddard, W., Cagin, T., & Samwer, K.
(2006).
Strong configurational dependence of elastic properties for a binary model metallic glass. 89(15), 151901.
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Cagin, T., Gao, G., & Goddard, W.
(2006).
Computational Studies on Mechanical Properties of Carbon Nanotori. Turkish Journal of Physics.
30(4), 221-229.
-
Uludogan, M., & Cagin, T.
(2006).
First Principles Approach to BaTiO3. Turkish Journal of Physics.
30(4), 277-285.
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Kart, S. O., Tomak, M., Uludogan, M., & Cagin, T.
(2006).
Molecular Dynamics Studies on Glass Formation of Pd-Ni Alloys by Rapid Quenching. Turkish Journal of Physics.
30(4), 319-327.
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Kart, H. H., Tomak, M., & Cagin, T.
(2006).
Molecular Dynamics Study of Thermal Properties of Intermetallic Alloys. Turkish Journal of Physics.
30(4), 311-317.
-
Zhang, Q., Cagin, T., & Goddard, W. A.
(2006).
The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric. Proceedings of the National Academy of Sciences of the United States of America.
103(40), 14695-14700.
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Duan, G., Xu, D., Zhang, Q., Zhang, G., Cagin, T., Johnson, W. L., & Goddard, W. A.
(2006).
Erratum: Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure [Phys. Rev. B 71, 224208 (2005)]. Physical review B (PRB).
74(1), 019901.
-
Xu, P., Cagin, T., & Goddard, W. A.
(2005).
Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper. Journal of Chemical Physics.
123(10), 104506-104506.
-
Zhang, Q., Qi, Y., Hector, L. G., an, T., & Goddard, W. A.
(2005).
Atomic simulations of kinetic friction and its velocity dependence at AlAl and -Al2O3-Al2O3 interfaces. Physical review B (PRB).
72(4), 045406.
-
Kart, H. H., Tomak, M., & Cagin, T.
(2005).
Thermal and mechanical properties of Cu-Au intermetallic alloys. 13(5), 657-669.
-
Duan, G., Xu, D. H., Zhang, Q., Zhang, G. Y., Cagin, T., Johnson, W. L., & Goddard, W. A.
(2005).
Molecular dynamics study of the binary Cu46Zr54 metallic glass motivated by experiments: Glass formation and atomic-level structure. 71(22), 224208.
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Jang, S. S., Lin, S., Cagin, T., Molinero, V., & Goddard, W. A.
(2005).
Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Frchet polyaryl ethereal dendrimer and linear PTFE. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
109(20), 10154-10167.
-
Maiti, P. K., an, T., Lin, S., & Goddard, W. A.
(2005).
Effect of Solvent and pH on the Structure of PAMAM Dendrimers. 38(3), 979-991.
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Kart, S. O., Tomak, M., & Cagin, T.
(2005).
Phonon dispersions and elastic constants of disordered Pd-Ni alloys. Physica B: Condensed Matter.
355(1-4), 382-391.
-
Kart, H. H., Tomak, M., Uludoan, M., & an, T.
(2005).
Thermodynamical and mechanical properties of PdAg alloys. COMPUTATIONAL MATERIALS SCIENCE.
32(1), 107-117.
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Kart, H. H., Uludoan, M., an, T., & Tomak, M.
(2004).
Simulation of crystallization and glass formation of binary PdAg metal alloys. Journal of Non-Crystalline Solids.
342(1-3), 6-11.
-
Maiti, P. K., an, T., Wang, G., & Goddard, W. A.
(2004).
Structure of PAMAM Dendrimers: Generations 1 through 11. 37(16), 6236-6254.
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Strachan, A., ain, T., Glseren, O., Mukherjee, S., Cohen, R. E., & GoddardIII, W. A.
(2004).
First principles force field for metallic tantalum. 12(4), s445-S459.
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Kart, S., Tomak, M., Uludoan, M., & an, T.
(2004).
Liquid properties of PdNi alloys. Journal of Non-Crystalline Solids.
337(2), 101-108.
-
Lin, S., Jang, S. S., an, T., & Goddard, W. A.
(2004).
Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations. 108(28), 10041-10052.
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KART, H. H., TOMAK, M., ULUDOAN, M., & AIN, T.
(2004).
STRUCTURAL AND DYNAMICAL PROPERTIES OF LIQUID PDAG ALLOYS. INTERNATIONAL JOURNAL OF MODERN PHYSICS B.
18(16), 2257-2269.
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Molinero, V., an, T., & Goddard, W. A.
(2004).
Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
108(17), 3699-3712.
-
Jang, S. S., Molinero, V., an, T., & Goddard, W. A.
(2004).
Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence. 108(10), 3149-3157.
-
Zhang, Q., an, T., van Duin, A., Goddard, W. A., Qi, Y., & Hector, L. G.
(2004).
Adhesion and nonwetting-wetting transition in the Al/-Al2O3 interface. Physical review B (PRB).
69(4), 045423.
-
Wang, G., Strachan, A., an, T., & Goddard, W. A.
(2003).
Atomistic simulations of kinks in 1/2a111 screw dislocations in bcc tantalum. Physical review B (PRB).
68(22), 224101.
-
Lee, H., Cagin, T., Johnson, W. L., & Goddard, W. A.
(2003).
Criteria for formation of metallic glasses: The role of atomic size ratio. 119(18), 9858-9870.
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Luo, S., Ahrens, T. J., an, T., Strachan, A., Goddard, W. A., & Swift, D. C.
(2003).
Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments. Physical review B (PRB).
68(13), 134206.
-
Molinero, V., an, T., & Goddard, W. A.
(2003).
Sugar, water and free volume networks in concentrated sucrose solutions. CHEMICAL PHYSICS LETTERS.
377(3-4), 469-474.
-
Jang, S. S., ain, T., & Goddard, W. A.
(2003).
Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations. 119(3), 1843-1854.
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Wang, G., Strachan, A., an, T., & Goddard, W. A.
(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 (PRB).
67(14), 140101.
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Sefcik, J., Demiralp, E., Cagin, T., & Goddard, W. A.
(2002).
Dynamic Charge Equilibration-Morse stretch force field: application to energetics of pure silica zeolites. Journal of Computational Chemistry.
23(16), 1507-1514.
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zdoan, C., Dereli, G., & an, T.
(2002).
O(N) parallel tight binding molecular dynamics simulation of carbon nanotubes. Computer Physics Communications.
148(2), 188-205.
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Qi, Y., Cheng, Y. T., ain, T., & Goddard, W. A.
(2002).
Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies. Physical Review B (Condensed Matter).
66(8), 854201-854207.
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Luo, S., ain, T., Strachan, A., Goddard, W. A., & Ahrens, T. J.
(2002).
Molecular dynamics modeling of stishovite. Earth and Planetary Science Letters.
202(1), 147-157.
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Goddard, W. A., Zhang, Q., Uludogan, M., Strachan, A., & Cagin, T.
(2002).
The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics. AIP Conference Proceedings.
626(1), 45-55.
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Cagin, T., Wang, G., Martin, R., Zamanakos, G., Vaidehi, N., Mainz, D. T., & Goddard, W. A.
(2001).
Multiscale modeling and simulation methods with applications to dendritic polymers. Polymer.
11(5), 345-356.
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Goddard, W. A., Cagin, T., Blanco, M., Vaidehi, N., Dasgupta, S., Floriano, W., ... Gao, G.
(2001).
Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers. Polymer.
11(5), 329-343.
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Qi, Y., Strachan, A., Cagin, T., & Goddard, W. A.
(2001).
Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni. Materials Science & Engineering: A.
309(310), 156-159.
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Qi, Y., ain, T., Johnson, W. L., & Goddard, W. A.
(2001).
Melting and crystallization in Ni nanoclusters: The mesoscale regime. 115(1), 385-394.
-
Wang, G., Strachan, A., Cagin, T., & Goddard, W. A.
(2001).
Molecular dynamics simulations of 1/2 a1 1 1 screw dislocation in Ta. Materials Science & Engineering: A.
309, 133-137.
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Cuitio, A. M., Stainier, L., Wang, G., Strachan, A., ain, T., Goddard, W. A., & Ortiz, M.
(2001).
A multiscale approach for modeling crystalline solids. Scientific Modeling and Simulation.
8(2-3), 127-149.
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Uludoan, M., aIn, T., Strachan, A., & Goddard, W. A.
(2001).
Ab-initio studies of pressure induced phase transitions in BaO. Scientific Modeling and Simulation.
8(2-3), 193-202.
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Thornley, J., Muller, R. P., Mainz, D. T., ain, T., & Goddard, W. A.
(2001).
Application of lightweight threading techniques to computational chemistry. Scientific Modeling and Simulation.
8(2-3), 173-184.
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Strachan, A., ain, T., & Goddard, W. A.
(2001).
Crack propagation in a Tantalum nano-slab. Scientific Modeling and Simulation.
8(2-3), 151-159.
-
Wang, G., Strachan, A., ain, T., & Goddard, W. A.
(2001).
Kinks in the a/2111 screw dislocation in Ta. Scientific Modeling and Simulation.
8(2-3), 117-125.
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Qi, Y., ain, T., & Goddard, W. A.
(2001).
MPiSIM: Massively parallel simulation tool for metallic system. Scientific Modeling and Simulation.
8(2-3), 185-192.
-
Sane, S. B., ain, T., Knauss, W. G., & Goddard, W. A.
(2001).
Molecular dynamics simulations to compute the bulk response of amorphous PMMA. Scientific Modeling and Simulation.
8(2-3), 87-106.
-
Hwang, S., Blanco, M., Demiralp, E., Cagin, T., & Goddard, W. A.
(2001).
The MS-Q Force Field for Clay Minerals: Application to Oil Production. 105(19), 4122-4127.
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Qi, Y., ain, T., Kimura, Y., & Goddard, W. A.
(2001).
Viscosities of liquid metal alloys from nonequilibrium molecular dynamics. Scientific Modeling and Simulation.
8(2-3), 233-243.
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Strachan, A., an, T., & Goddard, W. A.
(2001).
Reply to Comment on Phase diagram of MgO from density-functional theory and molecular- dynamics simulations. 63(9), 096102.
-
Strachan, A., an, T., & Goddard, W. A.
(2001).
Critical behavior in spallation failure of metals. 63(6), 060103.
-
Jang, Y. H., Sowers, L. C., ain, T., & Goddard, W. A.
(2001).
First Principles Calculation of pK a Values for 5-Substituted Uracils. 105(1), 274-280.
-
Che, J., an, T., Deng, W., & Goddard, W. A.
(2000).
Thermal conductivity of diamond and related materials from molecular dynamics simulations. 113(16), 6888-6900.
-
La Francois, C. J., Jang, Y. H., Cagin, T., Goddard, W. A., & Sowers, L. C.
(2000).
Conformation and proton configuration of pyrimidine deoxynucleoside oxidation damage products in water. CHEMICAL RESEARCH IN TOXICOLOGY.
13(6), 462-470.
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agin, T., Wang, G., Martin, R., Breen, N., & Goddard, W. A.
(2000).
Molecular modelling of dendrimers for nanoscale applications. Nanotechnology.
11(2), 77-84.
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Hua, X., agin, T., Che, J., & Goddard, W. A.
(2000).
QM(DFT) and MD studies on formation mechanisms of C60 fullerenes. Nanotechnology.
11(2), 85-88.
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Che, J., agin, T., & Goddard, W. A.
(2000).
Thermal conductivity of carbon nanotubes. Nanotechnology.
11(2), 65-69.
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Zhou, Y., Jiang, S., an, T., Yamaguchi, E. S., Frazier, R., Ho, A., Tang, Y., & Goddard, W. A.
(2000).
Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
104(11), 2508-2524.
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Strachan, A., ain, T., & Goddard, W. A.
(1999).
Phase diagram of MgO from density-functional theory and molecular-dynamics simulations. Physical review B (PRB).
60(22), 15084-15093.
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agin, T., Che, J., Gardos, M. N., Fijany, A., & Goddard, W. A.
(1999).
Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application. 10(3), 278-284.
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Che, J., agin, T., & Goddard, W. A.
(1999).
Studies of fullerenes and carbon nanotubes by an extended bond order potential. 10(3), 263-268.
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Huff, N. T., Demiralp, E., agin, T., & Goddard, W. A.
(1999).
Factors affecting molecular dynamics simulated vitreous silica structures. Journal of Non-Crystalline Solids.
253(1-3), 133-142.
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Che, J., an, T., & Goddard III, W. A.
(1999).
Generalized extended empirical bond-order dependent force fields including nonbond interactions. Theoretical Chemistry Accounts.
102(1), 346-354.
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Ikeda, H., Qi, Y., agin, T., Samwer, K., Johnson, W. L., & Goddard, W. A.
(1999).
Strain Rate Induced Amorphization in Metallic Nanowires. Physical Review Letters.
82(14), 2900-2903.
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an, T., Che, J., Qi, Y., Zhou, Y., Demiralp, E., Gao, G., & Goddard, W. A.
(1999).
Computational Materials Chemistry at the Nanoscale. Journal of Nanoparticle Research.
1(1), 51-69.
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Qi, Y., an, T., Kimura, Y., & Goddard, W. A.
(1999).
Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni. Physical review B (PRB).
59(5), 3527-3533.
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Demiralp, E., ain, T., & Goddard, W. A.
(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), 1708-1711.
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Kitao, O., Demiralp, E., Cagin, T., Dasgupta, S., Mikami, M., Tanabe, K., & Goddard, W. A.
(1999).
Theoretical studies on VPI-5. 3. The MS-Q force field for aluminophosphate zeolites. COMPUTATIONAL MATERIALS SCIENCE.
14(1-4), 135-137.
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an, T., Dereli, G., Uludoan, M., & Tomak, M.
(1999).
Thermal and mechanical properties of some fcc transition metals. Physical review B (PRB).
59(5), 3468-3473.
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Cagin, T., Miklis, P. J., Wang, G., Zamanakos, G., Martin, R., Li, H., ... Goddard, W. A.
(1999).
Recent advances in simulation of dendritic polymers. MRS Online Proceedings Library.
543, 299-310.
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ain, T., Zhou, Y., Yamaguchi, E. S., Frazier, R., Ho, A., Tang, Y., & Goddard, W. A.
(1999).
Simulation of thermal stability and friction: a lubricant confined between monolayers of wear inhibitors on iron oxide. MRS Online Proceedings Library.
543, 79-84.
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Gao, G., ?agin, T., & Goddard, W. A.
(1998).
Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes. Nanotechnology.
9(3), 184-191.
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Cagin, T., Jaramillo-Botero, A., Gao, G., & Goddard, W. A.
(1998).
Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump. Nanotechnology.
9(3), 143-152.
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Gao, G., ain, T., & Goddard, W. A.
(1998).
Position of K Atoms in Doped Single-Walled Carbon Nanotube Crystals. Physical Review Letters.
80(25), 5556-5559.
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Fijany, A., ain, T., Jaramillo-Botero, A., & Goddard, W.
(1998).
Novel algorithms for massively parallel, long-term, simulation of molecular dynamics systems. Advances in Engineering Software.
29(3-6), 441-450.
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Jiang, S., Frazier, R., Yamaguchi, E. S., Blanco, M., Dasgupta, S., Zhou, Y., ... Goddard, W. A.
(1997).
The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
101(39), 7702-7709.
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Miklis, P., ain, T., & Goddard, W. A.
(1997).
Dynamics of Bengal Rose Encapsulated in the Meijer Dendrimer Box. Journal of the American Chemical Society.
119(32), 7458-7462.
-
Chen, Z., ain, T., & Goddard, W. A.
(1997).
Fast Ewald sums for general van der Waals potentials. 18(11), 1365-1370.
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Dereli, G., Cagin, T., Uludogan, M., & Tomak, M.
(1997).
Thermal and mechanical properties of Pt-Rh alloys. Philosophical Magazine Letters.
75(4), 209-218.
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Fan, C. F., agin, T., Shi, W., & Smith, K. A.
(1997).
Local chain dynamics of a model polycarbonate near glass transition temperature: A molecular dynamics simulation. Macromolecular Theory and Simulations.
6(1), 83-102.
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Fan, C. F., & Cain, T.
(1995).
Wetting of crystalline polymer surfaces: A molecular dynamics simulation. 103(20), 9053-9061.
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Fan, C. F., Cagin, T., Chen, Z. M., & Smith, K. A.
(1994).
Molecular Modeling of Polycarbonate. 1. Force Field, Static Structure, and Mechanical Properties. MACROMOLECULES.
27(9), 2383-2391.
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Mahanti, S. D., Seong, H., Sen, S., & Cagin, T.
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Structure, Melting and Dynamics of Screened Coulomb Systems in 2DRole of Substrate Corrugation. 245(1), 141-146.
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agin, T., Sen, S., Seong, H., & Mahanti, S. D.
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Structural Properties of Stage-2 Alkali-Metal Graphite Interclation Compounds. Molecular Simulation.
10(1), 41-59.
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Melting of a repulsive screened Coulomb system in two dimensions: Effect of corrugation. Physical Review B (Condensed Matter).
46(14), 8748-8755.
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Seong, H., Sen, S., agin, T., & Mahanti, S. D.
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Domains and domain walls in graphite intercalation compounds. Physical Review B (Condensed Matter).
45(15), 8841-8844.
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Ji, J., ain, T., & Pettitt, B. M.
(1992).
Dynamic simulations of water at constant chemical potential. 96(2), 1333-1342.
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Cagin, T., Karasawa, N., Dasgupta, S., & Goddard, W. A.
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Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures. MRS Advances.
278, 61.
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(1991).
A method for modeling icosahedral virions: Rotational symmetry boundary conditions. Journal of Computational Chemistry.
12(5), 627-634.
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Grand Molecular Dynamics: A Method for Open Systems. Molecular Simulation.
6(1-3), 5-26.
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Molecular dynamics with a variable number of molecules. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics.
72(1), 169-175.
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Elastic constants of nickel: Variations with respect to temperature and pressure. Physical Review B (Condensed Matter).
39(17), 12484-12491.
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Third-order elastic constants from molecular dynamics: Theory and an example calculation. Physical Review B (Condensed Matter).
38(12), 7940-7946.
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Isothermal molecular-dynamics ensembles. Physical review. A, General physics.
37(11), 4510-4513.
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Elastic constants of sodium from molecular dynamics. Physical Review B (Condensed Matter).
37(2), 699-705.
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Fundamental treatment of molecular-dynamics ensembles. Physical review. A, General physics.
37(1), 247-251.
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Willhelm, D., Wilson, N., Arroyave, R., Qian, X., Cagin, T., Pachter, R., & Qian, X.
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Predicting Van der Waals Heterostructures by a Combined Machine Learning and Density Functional Theory Approach. ACS Applied Materials & Interfaces.
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book
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Chakrabarty, A., Mannan, S., & Cagin, T.
(2016).
Multiscale Modeling for Process Safety Applications. Elsevier.
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Derosa, P., & Cagin, T.
(2010).
Multiscale Modeling From Atoms to Devices. CRC Press.
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Chakrabarty, A., Mannan, S., & Cagin, T.
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Multiscale Modeling for Process Safety Applications. Elsevier.
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chapter
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Cingolani, R., Vaclavikova, M., Jakabsky, S., Hredzak, S., Kart, H. H., Uludogan, M., ... Goodberlet, J. G.
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Nanomaterials, Nanoparticles, and Nanostructures. Guceri, S., Gogotsi, Y. G., & Kuznetsov, V. (Eds.),
Nanoengineered Nanofibrous Materials.
(pp. 469-540).
Springer Nature.
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Zhou, Y., Cagin, T., Yamaguchi, E. S., Ho, A., Frazier, R., Tang, Y., & Goddard, W. A.
(2001).
Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry. Solid-Liquid Interface Theory.
(pp. 158-177).
AMERICAN CHEMICAL SOCIETY.
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Goddard, W. A., Cagin, T., Qi, Y., Zhou, Y., & Che, J.
(2001).
First principles multiscale modeling of physico-chemical aspects of tribology. Tribology Series.
G. Dalmaz, A. (Eds.),
Tribology Research: From Model Experiment to Industrial ProblemA Century of Efforts in Mechanics, Materials Science and Physico-ChemistryProceedings of the 27th Leeds-Lyon Symposium on Tribology.
(pp. 15-33).
Elsevier.
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Diallo, M. S., Cagin, T., Faulon, J. L., & Goddard, W. A.
(2000).
Chapter 5 Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations. Developments in Petroleum Science.
Teh Fu Yen and George V. Chilingarian. (Eds.),
Asphaltenes and Asphalts, 2.
(pp. 103-127).
Elsevier.
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Sen, S., Cagin, T., Seong, H., & Mahanti, S. D.
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A Molecular Dynamics Study of the Low-Temperature Structure of RbC24 Stage-2 Graphite Intercalation Compound. Springer Proceedings in Physics.
Landau, D. P., Mon, K. K., & Schüttler, H. (Eds.),
Computer Simulation Studies in Condensed-Matter Physics IV.
(pp. 184-188).
Springer Nature.
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Cingolani, R., Vaclavikova, M., Jakabsky, S., Hredzak, S., Kart, H. H., Uludogan, M., ... Goodberlet, J. G.
(2004).
Nanomaterials, Nanoparticles, and Nanostructures. Guceri, S., Gogotsi, Y. G., & Kuznetsov, V. (Eds.),
Nanoengineered Nanofibrous Materials.
(pp. 469-540).
Springer Nature.
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Tl, A., & an, T.
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A Case Study on Metal-Ceramic Interfaces: Wetting of Alumina by Molten Aluminum. Materials Science Forum.
185-189.
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Aslan, U., & an, T.
(2018).
Influence of H-Content on Thermo-Mechanical Properties of NiAl Alloys. Materials Science Forum.
224-228.
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Kart, H. H., Kart, S. O., & Cagin, T.
(2017).
The analysis of the stress corrosion effects for H atom in the symmetrical tilt Ni Sigma 5 (012) grain boundary structure. Materials Today: Proceedings.
7011-7017.
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alkan, M., ztoprak, A., Gnay, S. D., an, T., & Tasseven, . .
(2016).
Effect of Cu Atoms on the Band Structure of CdTe. Materials Science Forum.
153-156.
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Njoroge, J., Chakrabarty, A., & an, T.
(2016).
Shockwave Response of Polymer and Polymer Nanocomposites. Materials Science Forum.
64-69.
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Gnay, S. D., Akdere, . ., Aksakal, B., an, T., & Tasseven, . .
(2016).
Thermomechanical Properties of Anti-Parallel -Sheets with Bombyx mori Silk Nanostructures [Gly-Ser-Gly-Ala-Gly-Ala]n and [Gly-Ala]n. Materials Science Forum.
74-77.
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Aksakal, B., Gnay, S. D., Akdere, . ., an, T., & Tasseven, . .
(2016).
Thermophysical Properties of Anti-Parallel -Sheets with Bombyx mori Silk Nanostructures [Gly-Ser-Gly-Ala-Gly-Ala]n and [Gly-Ala]n. Materials Science Forum.
70-73.
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Akgenc, B., Tasseven, C., & Cagin, T.
(2015).
STABILITY AND MECHANICAL PROPERTIES OF {A(x)A '((1-x))}{ByB '((1-y))}O-3 CERAMICS. 423-432.
-
Sarikurt, S., Sevik, C., Kinaci, A., Haskins, J. B., & Cagin, T.
(2015).
Tailoring Thermal Conductivity of Ge/Si Core-Shell Nanowires. 433-440.
-
Haskins, J. B., Kinaci, A., & an, T.
(2014).
Molecular Dynamics Simulations of Piezoelectric Materials for Energy Harvesting Applications. Materials Science Forum.
54-64.
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Mota, O., & Cagin, T.
(2011).
Anisotropic behavior of energetic materials at elevated pressure and temperature. JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES.
805-813.
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Biswas, M. M., & Cagin, T.
(2010).
High hydrogen sorption in covalently linked carbon nanotube scaffold -a theoretical investigation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Bajaj, S., Garay, A., Arroyave, R., Sevik, C., Cagin, T., & Turchi, P.
(2010).
Thermodynamic Study of the Neptunium-Zirconium system. 75-+.
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Williams, K. S., & Cagin, T.
(2009).
Finite-temperature Anisotropic Elastic Properties of Ni-Mn-In Magnetic Shape Memory Alloy. MRS Advances.
0602-92.
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Kart, S. O., Uludogan, M., Karaman, I., & Cagin, T.
(2008).
DFT studies on structure, mechanics and phase behavior of magnetic shape memory alloys: Ni(2)MnGa. Physica Status Solidi (A) Applications and Materials.
1026-1035.
-
Kim, B., Beskok, A., & Cagin, T.
(2008).
Molecular Dynamics Simulations of Thermal Interactions in Nanoscale Liquid Channels. 897-905.
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Wang, H., Araujo, R., Swadener, J. G., Wang, Y. Q., Zhang, X., Fu, E. G., & Cagin, T.
(2007).
Ion irradiation effects in nanocrystalline TiN coatings. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms.
1162-1166.
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oruh, A., Saribek, Y., Tomak, M., & ain, T.
(2007).
Structural properties of bulk Pd0.085Cu0.44Ag0.475 ternary alloy. AIP Conference Proceedings.
243-244.
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Coruh, A., Saribek, Y., Tomak, M., & Cagin, T.
(2007).
Structural properties of bulk Pd0.085Cu0.44Ag0.475 ternary alloy. AIP Conference Proceedings.
243-+.
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Zhang, Q., Van Duin, A., Cagin, T., Goddard, W. A., Martin, J. M., De Barros-Bouchet, M. I., ... Okuda, S.
(2006).
The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations
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Jang, S. S., Molinero, V., agin, T., & Goddard, W. A.
(2004).
Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117. Solid State Ionics.
805-808.
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Wang, G., Strachan, A., ain, T., & GoddardIII, W. A.
(2004).
Calculating the Peierls energy and Peierls stress from atomistic simulations of screw dislocation dynamics: application to bcc tantalum. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING.
s371-S389.
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Han, S. P., Cagin, T., & Goddard, W. A.
(2003).
Understanding Noncovalent Absorption and Packing of 1-Pyrene Butanoic Acid Succinimidyl Ester on Single Walled Carbon Nanotubes. MRS Online Proceedings Library.
173-178.
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Jang, S. S., Molinero, V., ain, T., & Goddard, W. A.
(2003).
Effect of monomeric sequence on nanophase-segregated structure and water transport in Nafion 117. ACS Division of Fuel Chemistry, Preprints.
510-511.
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Lee, H. J., Cagin, T., Goddard, W. A., & Johnson, W. L.
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Molecular Dynamics Simulations of Glass Formation and Crystallization in Binary Liquid Metals. Journal of Metastable and Nanocrystalline Materials.
181-186.
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Uludogan, M., Cagin, T., & Goddard, W. A.
(2002).
Ab initio studies on phase behaviour of barium titanate. MRS Online Proceedings Library.
341-346.
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Wang, G., Strachan, A., ain, T., & Goddard, W. A.
(2001).
Atomistic Simulation of kinks for 1/2a<111> Screw Dislocation in Ta. MRS Online Proceedings Library.
aa7.30.
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ain, T., & Goddard, W. A.
(2001).
Journal of Computer-Aided Materials Design: Preface. Journal of Computer-Aided Materials Design.
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Lee, H. J., Qi, Y., Strachan, A., Cagin, T., Goddard, W. A., & Johnson, W. L.
(2001).
Molecular dynamics simulations of supercooled liquid metals and glasses. MRS Online Proceedings Library.
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Qi, Y., Dceda, H., Cagin, T., Samwer, K., Johnson, W. L., & Goddard, W. A.
(1999).
Deformation behavior of FCC crystalline metallic nanowires under high strain rates. MRS Online Proceedings Library.
367-372.
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agin, T., Che, J., Gardos, M. N., & Goddard, W. A.
(1999).
Diamond and polycrystalline diamond for MEMS applications: Simulations and experiments. MRS Online Proceedings Library.
109-114.
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Fijany, A., agin, T., Jaramillo-Botero, A., & III, W.
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A Fast Algorithm for Massively Parallel, Long-Term, Simulation of Complex Molecular Dynamics Systems. 505-515.
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ain, T., Demiralp, E., & Goddard, W. A.
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Pressure Induced Phase Transformations in Silica. MRS Advances.
287.
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Oian, C., Cagin, T., & Chen, Z. M.
(1993).
Characterization of highly oriented polyimides using molecular simulations. Polymeric Materials Science and Engineering.
96-97.
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Qian, C., Cagin, T., & Chen, Z. M.
(1993).
Characterization of polyester properties by molecular simulations techniques. Polymeric Materials Science and Engineering.
92-93.
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Cagin, T., Sen, S., Seong, H., & Mahanti, S. D.
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Ionic overlayers on corrugated surfaces I: Structure. MRS Online Proceedings Library.
233-237.
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Seong, H., Mahanti, S. D., Sen, S., & ain, T.
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Ionic Overlayers on Corrugated Surfaces II: Melting. MRS Advances.
297-301.
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ain, T.
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Mechanical Response of High Performance Polymers: Abpbo, Abpbi and Abpbt. MRS Advances.
321-324.
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Tl, A., & an, T.
(2018).
A Case Study on Metal-Ceramic Interfaces: Wetting of Alumina by Molten Aluminum. Materials Science Forum.
185-189.
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institutional repository document
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Pham, H. H., & Cagin, T.
(2015).
Fundamental Study of Hydrogen Segregation at Vacancy and Grain Boundary in Palladium
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Pham, H. H., & Cagin, T.
(2015).
Fundamental Study of Hydrogen Segregation at Vacancy and Grain Boundary in Palladium
Research
co-principal investigator on
- EAGER: Interaction of Smart Materials for Transparent, Self-regulating Building Skins awarded by National Science Foundation - (Arlington, Virginia, United States) 2015 - 2018
- International Institute on Multifunctional Materials for Energy Conversion (IIMEC) awarded by National Science Foundation - (Arlington, Virginia, United States) 2009 - 2016
Teaching
teaching activities
- CHEN485 Directed Studies Instructor
- CHEN684 Professional Internship Instructor
- MEEN684 Professional Internship Instructor
- MEEN685 Directed Studies Instructor
- MEEN691 Research Instructor
- MSEN330 Numerical Methods Matls Instructor
- MSEN430 Nanomaterials Science Instructor
- MSEN470 Computational Matls Sci & Engr Instructor
- MSEN485 Directed Studies Instructor
- MSEN491 Hnr-research Instructor
- MSEN602 Physics Of Materials Instructor
- MSEN604 Quantum Mech Mtrls Sci Instructor
- MSEN630 Nanomaterials Science Instructor
- MSEN670 Compl Mtrls Sci Eng Instructor
- MSEN685 Directed Studies Instructor
- MSEN689 Sptp: Nanomaterials Science Instructor
- MSEN691 Research Instructor
Works By Students
chaired theses and dissertations
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Araujo, Roy A. (2010-01). Metal Nitride Diffusion Barriers for Copper Interconnects.
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Arman, Bedri (2012-10). Dynamic Response Of Complex Materials Under Shock Loading.
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Aslan, Ugur (2017-06). The Influence of Hydrogen Content on Thermo-Mechanical Properties of Nickel-Aluminum.
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Atilhan, Selma (2009-05). Molecular dynamics simulation of montmorillonite and mechanical and thermodynamic properties calculations.
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Bajaj, Saurabh (2012-02). Phase Stability and Thermodynamic Assessment of the Np-Zr system.
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Carvajal Diaz, Jennifer Andrea (2012-07). Theoretical Investigation of Self-Assembled Peptide Nanostructures for Biotechnological and Biomedical Applications.
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Chakrabarty, Arnab (2010-10). CARBON NANOTUBE POLYMER NANOCOMPOSITES FOR ELECTROMECHANICAL SYSTEM APPLICATIONS.
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Chen, Di (2012-10). Molecular Dynamics Simulation of Damage Cascade Formation in Ion Bombarded Solids.
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Dhannoon, Diyar Jamal (2017-07). Investigation on Piezoelectric and Dielectric Properties of PVDF and Poly-Amino-Di-Fluoro-Borane (PADFB).
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Dong, Mingxin (2020-04). A COMPUTATIONAL STUDY OF THERMAL CONDUCTIVITY OF FREESTANDING H-BN STRUCTURES.
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Haskins, Justin (2013-01). Atomistic Study of Transport Properties at the Nanoscale.
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Huang, Lan (2019-10). Theoretical Studies on Temperature-Induced Molecular Rearrangement of Ionic Liquids Under Nanoconfinement.
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Kamani, Sandeep Kumar (2009-05). Influence of defects on thermal and mechanical properties of metals.
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Kim, Bo Hung (2010-07). Molecular Dynamics Simulations of Heat Transfer In Nanoscale Liquid Films.
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Kinaci, Alper (2013-05). Molecular Level Assessment of Thermal Transport and Thermoelectricity in Materials: From Bulk Alloys to Nanostructures.
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Leng, Han (2017-12). ATOMISTIC SIMULATIONS OF HYDROGEN EMBRITTLEMENT IN PALLADIUM.
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Mani Biswas, Mousumi (2012-02). Theoretical Investigations on Nanoporpus Materials and Ionic Liquids for Energy Storage.
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Mantilla, Ivan (2012-10). Accurate Measurements and Modeling of the PpT Behavior of Pure Substances and Natural Gas-Like Hydrocarbon Mixtures.
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Meka, Shiv Akarsh (2012-07). Prescription to Improve Thermoelectric Efficiency.
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Njoroge, Jean L (2013-08). Atomistic Simulation of Graphene-Polyurethane Nanocomposite for Use in Ballistic Applications.
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Ojeda Mota, Oscar Ulises (2012-10). Fundamental Properties and Processes of Energetic Materials.
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Pham, Hieu (2012-10). Environmetally Assisted Cracking in Metals under Extreme Conditions.
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Shukla, Abhinav (2020-08). Modelling and Simulation Study of Electro-thermal Characteristics and Emitted Light Characteristics in Solid State Incandescent Light Emitting Devices.
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Silva Hernandez, Carlos Ardenis A. (2011-08). Molecular Dynamic Simulation of Thermo-Mechanical Properties of Ultra-Thin Poly(methyl methacrylate) Films.
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Tigli, Ahmet (2017-01). Wetting and Adhesion in Alumina-Aluminum Metal-Ceramic Interfaces.
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Williams, Kristen (2012-10). Atomistic Simulations of Bonding, Thermodynamics, and Surface Passivation in Nanoscale Solid Propellant Materials.
Background
education and training
- Ph.D. in Physics, Clemson University - (Clemson, South Carolina, United States) 1988
- M.S. in Physics, Middle East Technical University - (Ankara, Ankara, Turkey) 1983
- B.S. in Physics, Middle East Technical University - (Ankara, Ankara, Turkey) 1981
awards and honors
Contact
first name
- Tahir
has last name
- Cagin
mailing address
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Texas A&M University
Materials Science & Engineering
3003 TAMU
College Station, TX 77843-3122
USA
Other
In the News
- tcagin@tamu.edu