Books Edited
"Handbook
of Nanoscience, Engineering and Technology", W.
Goddard, D. Brenner, S. Lyshevski and G. Iafrate, Eds., CRC Press, October 2002.
Second edition due Spring 2006.
Invited Book Chapters and Major
Review Articles
CR1.
D.W. Brenner and B.J. Garrison, `Mechanisms of
Organic Molecule Ejection in SIMS and FABMS', Springer Series in Chemical Physics (
CR2.
D.W. Brenner and B.J. Garrison, `Gas-Surface
Reactions: Molecular Dynamics Simulations of Real Systems', Adv. Chem. Phys, (Wiley,
CR3.
D.W. Brenner, `Molecular Potentials for Simulating
Shock-Induced Chemistry', in Shock
Compression of Condensed Matter, S.C. Schmidt, R.D. Dick, J.W. Forbes and
D.G. Tasker, Eds. (North-Holland, Amsterdam), pg. 115
(1992).
CR4.
D.W. Brenner and J.A. Harrison, `Atomistic Simulations
of Diamond Films', Ceramic Bulletin 71, 1821 (1992).
CR5.
J.A. Harrison, C.T. White, R.J. Colton and D.W.
Brenner, `Atomistic Simulations of Friction at Sliding Diamond Interfaces', Materials Research Society Bulletin 18, 50 (1993).
CR6.
C.T. White, J.W. Mintmire,
R.C. Mowrey, D.W. Brenner, D.H. Robertson, J.A.
Harrison and B.I. Dunlap, `Predicting Properties of Fullerenes and their
Derivatives', in Buckminsterfullerene,
W.E. Billups and M. Ciufolini,
Eds. (VCH Publishers, 1993) pg. 125.
CR7.
J.A. Harrison and D.W. Brenner, `Atomic-Scale
Simulation of Tribological and Related Phenomena',
Chapter 10 in the CRC Handbook of Micro/Nanotribology, Bushan, ed.
(CRC Publishers, 1995).
CR8.
D.H. Robertson, D.W. Brenner and C.T. White,
`Molecular Dynamics Analysis of Shock Phenomena', in High-Pressure Shock Compression of Solids-III, Davison & M. Shahinpoor, Eds. (Springer-Verlag,
1996).
CR9.
D.W. Brenner, `Chemical Dynamics and Bond-Order
Potentials', Materials Research Society
Bulletin 21, 36 (1996).
CR10.
D.W. Brenner, O.A. Shenderova
and D.A. Areshkin, `Quantum-Based Analytic Interatomic Forces and Materials Simulation', Reviews in Computational Chemistry, K.B.
Lipkowitz and D.B. Boyd, Eds., (VCH Publishers, New
York, 1998), pp 213-245.
CR11.
J.A. Harrison, S.J. Stuart and D.W. Brenner,
`Atomic-Scale Simulation of Tribological and Related
Phenomena', Chapter 10 in the CRC
Handbook of Micro/Nanotribology, Second Edition, Bushan, ed. (CRC Publishers, 1998), pp. 525-596.
CR12.
S.B.Sinnott, L.Qi, O.A.Shenderova and D.W.
Brenner, 'Modeling Condensed-Phase Chemistry with Analytic Potentials:
Application to Hydrocarbon Cluster Dynamics', Chapter 1 in Molecular Dynamics of Clusters, Surfaces, Liquids and Interfaces,
Volume IV of Advances in Classical
Trajectory Methods', W.L. Hase, ed. (JAI Press,
Inc, Stamford Ct, 1999), pp.1-26.
CR13.
D.W. Brenner, ‘The Art and Science of an Analytic
Potential’, Physica Status Solidi
B 217, 23 (2000).
CR14.
J. Bernholc, D. Brenner, M. Buongiorno
Nardelli, V. Meunier and C.
Roland, 'Mechanical and Electrical Properties of Nanotubes',
Annual Review of Materials Research 32,
347 (2002). link
CR15.
D.W. Brenner,
'Mysteries of Friction and Wear Unfolding: Computational Materials Science
Advances the Field of Tribology', Advanced Materials and
CR16.
D.W. Brenner, O.A. Shenderova,
D.A. Areshkin, J.D. Schall,
'Atomic Modeling of Carbon-Based Nanostructures as a Tool for Developing New
Materials and Technologies', Computer
Modeling in Engineering and Sciences 3, 643 (2002).
CR17.
D.W. Brenner, O.A. Shenderova,
J. D. Schall, D.A. Areshkin,
S. Adiga, J.A. Harrison and S.J. Stuart,
'Contributions of Molecular Modeling to Nanometer-Scale Science and
Technology', Chapter 24 in the Nanoscience,
Engineering and Technology Handbook (W. Goddard, D. Brenner, S. Lyshevski and G. Iafrate, Eds.,
CRC Press, Boca Raton, FL, 2002)
CR18. O.A. Shenderova, V. Zhirnov, and D.W.
Brenner 'Carbon Materials and Nanostructures', Critical Reviews in
CR19. B. Rice,
T. Sewell, D. Brenner and B. Holian, ‘Overview of
Atomistic Molecular Simulation Methods’, Chapter 2 in ITRI Study of
Molecular Dynamics Simulations of Detonation Phenomena, (International
Technology Research Institute, Inc, Laurel, MD, 2003).
CR20. D.
Brenner, A. Redondo, B. Rice, T. Sewell, ‘Interatomic
Forces and Potential Energy Expressions, Chapter 3 in ITRI Study of
Molecular Dynamics Simulations of Detonation Phenomena, (International
Technology Research Institute, Inc, Laurel, MD, 2003).
CR21. T. Sewell,
B. Rice and D. Brenner, ‘Atomistic Molecular Simulation Results’, Chapter 4 in ITRI
Study of Molecular Dynamics Simulations of Detonation Phenomena,
(International Technology Research Institute, Inc, Laurel, MD, 2003).
CR22. J.D. Schall, D.W. Brenner, A.D. Kelkar and R. Gupta, “Continuum and Atomistic Modeling of
Thin Films Subjected to Nanoindentation” in Chapter
19 in the Nanoengineering of Structural, Functional
and Smart Materials (CRC Press, Boca Raton, FL, 2005) in press.
CR23. S.-J. Heo, S.B. Sinnott,
and D.W. Brenner, “Computational Modeling of Nanometer-Scale Tribology”, in Nanotribology
Handbook, in press.
CR24.
S.B. Sinnott, S.-J. Heo, D.W. Brenner and J.A. Harrison, “Nanometer-Scale Tribology through Computational Modeling” in Springer
Handbook of Nanotechnology, 2nd edition (Springer-Verlag,
Heidelberg, 2006), in press.
CR25.
D.W. Brenner, “Computer Modeling of Nanostructured Materials”, Chapter 7 in Nanostructured Materials, 2nd Edition, Carl
Koch, Ed., (Noyes Publications,
CR1.
Y. Hu, O.A. Shenderova, Z. Hu, C.W. Padgett
and D.W. Brenner, ‘Carbon Nanostructures for Advanced Composites’, Reports on Progress In Physics 69, 1847-1895 (2006)
CR2.
Y. Hu, O.A. Shenderova and D.W. Brenner, “Carbon Nanostructures:
Morphologies and Properties”, J.
Theoretical Comp. Nanoscience,
in press.
Other Refereed Publications (by subject area)
DS1.
M. Page and D.W. Brenner, `Hydrogen Abstraction from
a Diamond Surface. ab initio Quantum Chemical Study using
Constrained Isobutane as a Model' J. Am. Chem. Soc., 113 , 3270 (1991). link
DS2.
M. Page and D.W. Brenner, ` ab initio Quantum Chemical Study of
Hydrogen Abstraction from Isobutane Constrained to
Model a Diamond Surface', New Diamond Science
and Technology (Proceedings of the Second International Conference on New
Diamond Science and Technology), R. Messier and J.T. Glass, Eds., MRS
International Conference Proceedings Series (Materials Research Society,
Pittsburgh) pg. 45 (1991).
DS3.
J.W. Mintmire, D.W.
Brenner, B.I. Dunlap, R.C. Mowrey and C.T. White,
`First-Principles Simulations of Diamond Surface Formation via Radical
Addition', New Diamond Science and
Technology (Proceedings of the Second International Conference on New Diamond
Science and Technology), R. Messier and J.T. Glass, Eds., MRS International
Conference Proceedings Series (Materials Research Society, Pittsburgh) pg. 57
(1991).
DS4.
D.W. Brenner, B.I. Dunlap, J.W. Mintmire,
R.C. Mowrey and C.T. White, `Molecular-Dynamics
Simulations of the Reaction of Atomic Hydrogen with Diamond Surfaces', New Diamond Science and Technology
(Proceedings of the Second International Conference on New Diamond Science and
Technology), R. Messier and J.T. Glass, Eds., MRS International Conference
Proceedings Series (Materials Research Society, Pittsburgh) pg. 39 (1991).
DS5.
B.J. Garrison, E.J. Dawnkaski,
D. Srivastava and D.W. Brenner, `Molecular-Dynamics
Simulations of Dimer Opening on a Diamond [001](2x1)
Surface', Science 255 , 835 (1992). link
DS6.
D.W. Brenner, D.H. Robertson, R.J. Carty, D. Srivastava and B.J. Garrison, `Combining Molecular Dynamics
and
DS7.
D.R. Alfonso, S.E. Ulloa,
and D.W. Brenner, `Hydrocarbon Adsorption on a Diamond (100) Stepped Surface', Phys. Rev B 49 , 4948 (1994). link
DS8.
Y. Li, D. W. Brenner, X. Dong and C. Sun, 'First
Principles Prediction of Gas-Phase Composition and Substrate Temperature for
Diamond Film Growth', Molecular
Simulation 25, 41 (2000).
DS9.
Y. Li, D.W. Brenner, X. Dong, and C. Sun, ‘Ab Initio Study of the Role of Entropy in the
Kinetics of Acetylene Production in Filament-Assisted Diamond Growth
Environments’, J. Phys. Chem., in press.
DMM1. J. Yu, A. Omeltchenko, R.K. Kalia, P. Vashishta, and D.W. Brenner, `Large-Scale Molecular
Dynamics Study of Amorphous Carbon and Graphite on Parallel Machines', Mat. Res. Symp.
Proc. 408, 113 (1996).
DMM2. O. Shenderova and D.W. Brenner, `Coexistence of Two Carbon
Phases at Grain Boundaries in Polycrystalline Diamond', Mat. Res. Symp. Proc. 442, 693 (1997).
DMM3. O. Shenderova, D.W. Brenner, A. Nazarov,
A. Romanov, L. Yang, `Multiscale Modeling Approach
for Calculating Grain Boundary Energies from First Principles', Phys. Rev. B. 57,
R3181(1998). link
DMM4. O. Shenderova, D.W. Brenner, L.H.Yang,
A.Omeltchenko, A. Nazarov,
`Atomistic Modeling of Polycrystalline Diamond', in Diamond Materials V, J.L.
Davidson, et al., editors, Proceedings of the 192nd Meeting of the
Electrochemical Society 243 (1998).
DMM5. O.A.Shenderova, D.W. Brenner, A. Omeltchenko, X. Su, L.H. Yang and A. Nazarov,
`Multiscale Modeling of Polycrystalline Diamond', in Proceedings of the Second International
Conference on the Modeling and Simulation of Microsystems, p. 61 (1999).
DMM6. O.A. Shenderova, D.W. Brenner, A. Omeltchenko,
X. Su and L.H. Yang, 'Atomistic Modeling of Grain Boundary Fracture in
Diamond', Mat. Res. Symp.
Proc. 539, 319 (1998).
DMM7. O.A. Shenderova, D.W. Brenner and L.H. Yang, 'Atomistic
Simulations of Structures and Mechanical Properties of Polycrystalline Diamond:
Symmetrical <001> Tilt Grain Boundaries'. Phys. Rev. B 60,
7043(1999). link
DMM8. O.A. Shenderova and D.W. Brenner, 'Atomistic Simulations of
Structures and Mechanical Properties of <011> Tilt Grain Boundaries and
Their Triple Junctions in Diamond', Phys.
Rev. B 60, 7053(1999). link
DMM9. D.W.
Brenner, Olga A. Shenderova, L.H. Lin, A.A. Nazarov, A.E.Romanov 'Multiscale Modeling Method for Predicting Mechanical
Properties of Polycrystalline Covalent Ceramics from First Principles', in Computer Aided Design of High Temperature
Materials, A.Pechenik, R.Kalia,
P.Vashishta,ed. (Oxford University Press, New York,
1999) 461.
DMM10.
A. Omeltchenko, K. Tsuruta, A. Nakano, R. Kalia, P. Vashishta, O. A. Shenderova and
D.W. Brenner, ‘Dynamics Fracture in Nanophase
Ceramics and Diamond Films: Multimillion Atom Parallel Molecular Dynamics
Simulations’, in Computer Aided Design of
High Temperature Materials, A.Pechenik, R.Kalia, P.Vashishta,ed. (Oxford
University Press, New York, 1999) 81.
DMM11.
O.A.Shenderova, D.W.Brenner, 'Predicted Electronic and Cleavage Properties
of Diamond', in Diamond Materials VI: Proceedings of the Sixth International
Symposium, J. C. Angus, W. D. Brown, and A. Gicquel,
Ed. (1999).
DMM12.
O.A. Shenderova, D.W.Brenner, A.Omeltchenko, X.Su and L.H.Yang, ‘Atomistic Modeling
of Grain Boundary Fracture in Diamond’, Phys.
Rev. B 61, 3877 (2000). link
DMM13.
A Nazarov, O.A. Shenderova and D.W.Brenner, ‘Elastic Models of <001> and <011>
Tilt Grain Boundaries in Polycrystalline Diamond’, Phys. Rev. B, 61, 928
(2000). link
DMM14.
A Nazarov, O.A. Shenderova, D.W.Brenner, ‘On the Disclination-Structural Unit Model of Grain Boundaries’, Mat. Sci.
DMM15.
O.A.Shenderova, D.W.Brenner, A.Omeltchenko, X.Su, Lin H.Yang and A.Nazarov, 'Properties of Polycrystalline Diamond: Multiscale Modeling Approach', Molecular Simulation 24,
197 (2000).
DMM16.
O.A.Shenderova and D.W.Brenner, 'Atomistic Simulation of Grain Boundaries,
Triple Junctions and Related Disclinations', in Local Lattice Rotations and Disclinations in Microstructures of Distorted Crystalline
Materials, edited by P. Klimanek, A.E. Romanov,
B.M. Seefeldt,
Solid State Phenom., Trans.Tech.
ET1.
C.M. Balik, R.J. Spontak, D.W. Brenner, R.O. Scattergood, Z. Sitar, J.L.
Reed, J.L. Prebola and J. Weitzel,
`Evolution of VIMS at North Carolina State University', J. Mater. Educ , 17, 59 (1997).
ET2.
A. Tragler, L. Srinivasan, M. McClauren and D.W.
Brenner, ‘Development of Cost-Effective Virtual Reality Tools for Materials
Engineering Education’ J. Mater. Educ. , in press.
ET3.
A. Tragler, L. Srinivasan, O.A. Shenderova, M. McClauren and D. W. Brenner, 'Novel Simulation Tools for
Materials Engineering Education ', Molecular
Simulation 25, 121 (2000).
EMS1. M.L. Elert, D.M. Deaven, D.W. Brenner
and C.T.White, `One-Dimensional Molecular-Dynamics
Simulation of the Detonation of Nitric Oxide', Phys. Rev. B. 39 1453
(1989). link
EMS2. D.W.
Brenner, C.T. White, M.L. Elert and F.E. Walker,
`Chemical Model for Intrinsic Detonation Velocities', Int. J. Quantum Chem.:Quantum Chemistry
Symposium 23, 333 (1989).
EMS3. D.W.
Brenner, M.L. Elert and C.T. White, `Incorporation of
Reactive Dynamics in Simulations of Chemically-Sustained Shock Waves', in Shock Compression of Condensed Matter ,
S.C. Schmidt, J.N. Johnson and L.W. Davison, Ed. (North-Holland, Amsterdam),
263 (1990).
EMS4. D.W.
Brenner, M.L. Elert and C.T. White, `Some
One-Dimensional Molecular Dynamics Simulations of Detonation', in Shock Compression of Condensed Matter,
S.C. Schmidt, J.N. Johnson and L.W. Davison, Ed. (North-Holland, Amsterdam),
275 (1990).
EMS5. D.H.
Robertson, D.W. Brenner and C.T. White, `
EMS6. C.T.
White, D.H. Robertson, J.W. Mintmire, D.W. Brenner
and M.L. Elert, `Description A L'Echelle
Mol'eculaire Des Ondes De
Choc Soutenues Chimiquement',
Revue Scientifique
et Technique de la D 'efense' , 157 (1992).
EMS7. C.T.
White, D.H. Robertson and D.W. Brenner, ` Dissociative
Phase Transitions from Hypervelocity Impacts', Physica A 188, 357 (1992). link
EMS8. D.H.
Robertson, D.W. Brenner, M.L. Elert and C.T. White,
`Simulations of Chemically-Sustained Shock Fronts in a Model Energetic
Material', in Shock Compression of
Condensed Matter, S.C. Schmidt, R.D. Dick, J.W. Forbes, D.G. Tasker, Eds. (North-Holland, Amsterdam), pg. 123 (1992).
EMS9. J.W. Mintmire, D.H. Robertson, D.W. Brenner and C.T. White,
`Molecular Dynamics Simulations of Pressure Wave Effects at Voids in a Model
Condensed-Phase Material', in Shock
Compression of Condensed Matter, S.C. Schmidt, R.D. Dick, J.W. Forbes, D.G.
Tasker, Eds. (North-Holland, Amsterdam), pg. 123
(1992).
EMS10. C.T.
White, D.H. Robertson, M.L. Elert and D.W. Brenner,
`Molecular Dynamics Simulations of Shock-Induced Chemistry: Application to
Chemically Sustained Shock Waves', in Microscopic
Simulations of Hydrodynamic Phenomena, M. Mareschal
and B.L. Holian, Ed. (Plenum,
EMS11. D.W.
Brenner, D.H. Robertson, M.L. Elert and C.T. White,
`Detonations at Nanometer Resolution Using Molecular Dynamics', Phys. Rev. Lett.
70 , 1821 (1992).
EMS12. D.H.
Robertson, D.W. Brenner and C.T. White, `Delayed Initiation in a Model
Energetic Material', Mat. Res. Soc. Symp. Proc. 296 ,
183 (1993).
EMS13. C.T.
White, D.H. Robertson, M.L. Elert, J.W. Mintmire and D.W. Brenner, `Dissociative
Phase Transitions,
EMS14. J.W. Mintmire, D.H. Robertson, M.L. Elert,
D.W. Brenner and C.T. White, `Molecular Dynamics of Void Collapse Mechanisms in
Shocked Media', in High Pressure Science
and Technology - 1993, S.C. Schmidt, J. W. Shaner,
G.A. Samar, and M. Ross, Eds., (AIP Press, NY, 1994) pg. 969.
EMS15. D.H.
Robertson, D.W. Brenner and C.T. White, `Effects of Crystal Orientation on the
Properties of a Chemically Sustained Shock Wave in a Model Energetic Material',
in High Pressure Science and Technology -
1993 , S.C. Schmidt, J. W. Shaner, G.A. Samar,
and M. Ross, Eds., (AIP Press, NY, 1994) pg. 960.
EMS16. C.T.
White, S.B. Sinnott, J.W. Mintmire
and D.W. Brenner, `Chemistry and Phase Transitions from Hypervelocity Impacts',
Int. J. Quantum Chem:
Quantum Chemistry Symposium 28,
129 (1994). link
EMS17. J. J. C.
Barrett, D. H. Robertson, D.
FN1.
R.C. Mowrey, D.W. Brenner,
B.I. Dunlap, J.W. Mintmire and C.T. White,
`Molecular-Dynamics Simulations of Collisions of Buckminsterfullerene with Diamond
Surfaces', Mat. Res. Soc. Symp. Proc. 206 ,
357 (1991).
FN2.
B.I. Dunlap, D.W. Brenner, R.C. Mowrey,
J.W. Mintmire, D.H. Robertson and C.T. White,
`Possible Isomers and Electronic Structure of C60H36', Mat. Res. Soc. Symp.
Proc. 206, 687 (1991).
FN3.
J.W. Mintmire, B.I. Dunlap,
D.W. Brenner, R.C. Mowrey and C.T. White,
`Local-Density Functional Photoelectron Spectra of Fullerenes', Phys. Rev. B. 43, 14281 (1991). link
FN4.
B.I. Dunlap, D.W. Brenner, J.W. Mintmire,
R.C. Mowrey and C.T. White, `Geometric and Electronic
Structures of C60H60, C60F60 and C60H36', J. Phys. Chem. 95 , 5763 (1991). link
FN5.
D.W. Brenner, B.I. Dunlap, J.A. Harrison, J.W. Mintmire, R.C. Mowrey, D.H.
Robertson and C.T. White, `Group IV Covalent Clusters: Si45 and C44
versus Si44 and C45', Phys.
Rev. B 44, 3479 (1991). link
FN6.
R.C. Mowrey, D.W. Brenner,
B.I. Dunlap, J.W. Mintmire and C.T. White,
`Simulations of C60 Collisions with a Hydrogen-Terminated Diamond
{111} Surface', J. Phys. Chem. 95, 7138 (1991). link
FN7.
B.I. Dunlap, D.W. Brenner, J.W. Mintmire,
R.C. Mowrey and C.T. White, `Local Density Functional
Electronic Structures of Three Stable Icosahedral
Fullerenes', J. Phys. Chem. 95, 8737 (1991). link
FN8.
D.W. Brenner, J.A. Harrison, C.T. White and R.J.
Colton, `Molecular-Dynamics Simulations of the Nanometer-Scale Mechanical
Properties of Compressed Buckminsterfullerene', Thin Solid Films 206,
220 (1991). link
FN9.
D.H. Robertson, D.W. Brenner and J.W. Mintmire, `Energetics of Nanoscale Graphitic Tubules', Phys. Rev. B 45, 12592
(1992). link
FN10.
D.H. Robertson, D.W. Brenner and C.T. White, `'On the
Way to Fullerenes: Molecular Dynamics Study of the Curling and Closure of
Graphitic Ribbons', J. Phys. Chem. 96, 6133 (1992). link
FN11.
M. Lyons, B.I. Dunlap, D.W. Brenner, D.H. Robertson,
R.C. Mowrey, J.W. Mintmire
and C.T. White, `Relative Energetics of C44
Isomers', Physics and Chemistry of Finite
Systems: From Clusters to Crystals , P. Jena, S.N. Khanna
and B.K. Rao, Eds., NATO ASI Series C 374, (Kluwer,
Dordrecht) pg. 1347 (1992).
FN12.
R.C. Mowrey, D.W. Brenner,
B.I. Dunlap, J.W. Mintmire and C.T. White,
`Molecular-Dynamics Simulations of C60/He Collisions', Physics and Chemistry of Finite Systems:
From Clusters to Crystals , P. Jena, S.N. Khanna
and B.K. Rao, Eds., NATO ASI Series C 374, (Kluwer,
Dordrecht) pg. 1353 (1992).
FN13.
C.T. White, M.R. Cook, B.I. Dunlap, R.C. Mowrey, D.W. Brenner, P.P. Schmidt and J.W. Mintmire, `Virtual Symmetric Charge Transfer
Superconducting Pairing Excitations in C60', Physics and Chemistry of Finite Systems: From Clusters to Crystals ,
P. Jena, S.N. Khanna and B.K. Rao,
Eds., NATO ASI Series C 374, (Kluwer, Dordrecht) pg. 1347 (1992).
FN14.
J.W. Mintmire, D.H.
Robertson, B.I. Dunlap, R.C. Mowrey, D.W. Brenner and
C.T. White, `Electronic Structure of Fullerene Tubules', Mat. Res. Soc. Symp. Proc. 247, 339 (1992).
FN15.
J.W. Mintmire, D.H.
Robertson, B.I. Dunlap, R.C. Mowrey, D.W. Brenner and
C.T. White, `Photoelectron Spectra of C60H36 and C60H60',
Mat. Res. Soc. Symp.
Proc. 247, 351 (1992).
FN16.
D.W. Brenner, R.C. Mowrey,
J.W. Mintmire, J.A. Harrison, D.H. Robertson, M.
Lyons, B.I. Dunlap and C.T. White, `Theory for New Carbon-Based Materials', Mat. Res. Soc. Symp.
Proc. 270, 275 (1992).
FN17.
B.I. Dunlap, D.W. Brenner and G.W. Schriver, `Symmetric Isomers of C60H36',
J. Phys. Chem. 98, 1756 (1994). link
FN18.
D.H. Robertson, D.W. Brenner and C.T. White,
`Temperature Dependent Fusion of Colliding C60 Clusters from
Molecular Dynamics Simulations', J. Phys.
Chem. 99, 15721 (1995). link
FN19.
S.B. Sinnott, C.T. White
and D.W. Brenner, `Properties of Novel Fullerene Tubule Structures: A
Computational Study', Mat. Res. Symp. Proc. 359,
241 (1995).
FN20.
S.B. Sinnott, O.A. Shenderova, C.T. White and D.W. Brenner, `Mechanical
Properties of Nanotubule Fibers and Composites
Determined from Theoretical Calculations and Simulations', Carbon 36, 1 (1997).
FN21.
D. Srivastava, D.W.
Brenner, J.D. Schall, K.D. Ausman,
M.F. Yu and R.S. Ruoff, 'Predictions of Enhanced Chemical
Reactivity at Regions of Local Conformation Strain on Carbon Nanotubes: Kinky Chemistry', J. Phys. Chem. B 103,
4330 (1999). link
FN22.
S.J.V. Frankland and D.W.
Brenner, `Molecular Dynamics Simulations of Polymer-Nanotube
Composites', Mat. Res. Soc. Symp. Proc. 593,
199 (1999).
FN23.
J.D. Schall and D.W.
Brenner, 'Molecular Dynamics Simulations of Carbon Nanotube
Rolling and Sliding on Graphite', Molecular
Simulation 25, 73 (2000).
FN24.
S.J.V. Frankland and D.W.
Brenner, `Hydrogen Raman Shifts in Carbon Nanotubes
from Molecular Dynamics Simulation', Chem.
Phys. Lett. 334,
18 (2001). link
FN25.
S. J. V. Frankland, A. Caglar,
D. W. Brenner and M. Griebel, ' Reinforcement
Mechanisms in Polymer Nanotube Composites: Simulated
Non-Bonded and Cross-Linked Systems', Mat. Res. Soc. Symp. Proc. 633, 1417 (2001).
FN26.
O.A. Shenderova, D. Areshkin, and D.W. Brenner, ‘Carbon based nanostructures:
diamond clusters structured with nanotubes’, Mat.
Res. 6, 11(2003).
FN27.
O.A. Shenderova, B.L.
Lawson, D. Areshkin and D.W. Brenner, 'Predicted
Structure and Electronic Properties of Individual Carbon Nanocones
and Nanostructures Assembled from Nanocones', Nanotechnology 12, 191 (2001). link
FN28.
S. J. V. Frankland, A. Caglar,
D. W. Brenner, and M. Griebel, 'Molecular Simulation
of the Influence of Chemical Cross-Links on the Shear Strength of Carbon Nanotube-Polymer Interfaces', J. Phys. Chem. B 106, 3046 (2002). link
FN29.
O.A. Shenderova, D. Areshkin, D.W. Brenner, 'Bonding and Stability of Hybrid
Diamond/nanotube Structure', Molecular Simulation,
29 259 (2003). link
FN30.
O. A. Shenderova, D.W.
Brenner and R.S. Ruoff, ‘Would Diamond Nanorods be Stronger than Fullerene Nanotubes?’,
Nano-letters 3, 805 (2003). link
FN31.
S.J.V. Frankland. V.M. Harik, G.M. Odegard, D.W. Brenner
and T.S. Gates, ‘The Stress-Strain Behavior of Polymer-Nanotube
Composites from Molecular Dynamics Simulation’, Composites Sci.
and Tech. 63, 1655 (2003). link
FN32.
C.W. Padgett and D.W. Brenner, “Influence of Chemisorption on the Thermal Conductivity of Single-Walled
Carbon Nanotubes”, Nano-Letters
4, 1051 (2004). link
FN33.
O.A. Shenderova, C.W.
Padgett, Z. Hu and D.W. Brenner. “Diamond Nanorods”, J. Vac. Sci. Tech., in press.
FN34.
C.L. Padgett, O.A. Shenderova
and D.W. Brenner, ‘Thermal Conductivity of Diamond Nanorods:
Molecular Simulation and Scaling Relations’, Nano-letters,
in press.
MH1.
J.W. Mintmire, B.I. Dunlap,
D.W. Brenner, R.C. Mowrey, H.D. Ladouceur,
P.P. Schmidt, C.T. White and W.E. O'Grady, `Chemical Forces Associated with
Deuterium Confinement in Palladium', Physics
Letters A 138, 51 (1989). link
MH2.
B.I. Dunlap, D.W. Brenner, R.C. Mowrey,
J.W. Mintmire and C.T. White, `LCGTO-LDF Cluster
Studies of D--D Interactions in Titanium and Palladium', Phys. Rev. B 41, 9683
(1990). link
MH3.
C.T. White, B.I. Dunlap, D.W. Brenner, R.C. Mowrey and J.W. Mintmire, `Limits
of Chemical Effects on Cold Fusion', J.
Fusion Energy 9, 363 (1990).
MH4.
C.T. White, D.W. Brenner, R.C. Mowrey,
J.W. Mintmire, P.P. Schmidt and B.I. Dunlap, `D--D
(H--H) Interactions within Interstices of Pd', Jap. J. Appl. Phys. 30,
182 (1991). link
NM1.
A.A. Nazarov, D.V. Bachurin, O.A. Shenderova and
D.W. Brenner, ‘On the Origin and Energy of Triple Junction Defects due to the
Finite Length of Grain Boundaries’, Interface Science 11, 417
(2003). link
NM2.
D.V. Bachurin, A.A. Nazarov, O.A. Shenderova and D.W.
Brenner, ‘Diffusion-Accomodated Rigid Body
Translations Along Grain Boundaries in Nanostructured
Materials’, Mater. Sci. and
NM3.
A.A.
Nazarov, O.A. Shenderova,
and D.W. Brenner, “Atomic Computer Simulation of Triple Junctions of Special Tilt
Boundaries in Nickel”, The Physics of Metals and Metallography 98, 339 (2004).
N1. S.B. Sinnott, R.J. Colton, C.T. White and D.W. Brenner, `Surface
Patterning with Atomically-Controlled Chemical Forces: Molecular Dynamics
Simulations', Surf. Science 316, L1055 (1994). link
N2. D.W.
Brenner, S.B. Sinnott, J.A. Harrison, and O.A. Shenderova, `Simulated Engineering of Nanostructures', Nanotechnology 7, 161 (1996). link
N3. D.W.
Brenner, J.D.Schall, J.P.Mewkill,
O.A. Shenderova, S.B.Sinnott,
'Virtual Design and Analysis of Nanometer-Scale Sensor and Device Components', Journal of the British Interplanetary Society
51, 137(1998).
N4. D.A. Areshkin, O.A. Shenderova, V.V. Zhirnov, A. F. Pal, J.J. Hren and
D.W. Brenner, 'Tight Binding Modeling of Properties Related to Field Emission
from Nanodiamond Clusters', Mat. Res. Soc. Symp. Proc., 621,
161 (2000).
N5. S.P. Adiga and D.W. Brenner, "Virtual Molecular Design of
an Environment-Responsive Nanoporous System", Nano letters 2, 567 (2002). link
N6. V.V. Zhirnov, O.A. Shenderova, D.L.
Jaeger, T. Tyler, D.A. Areshkin, D.W. Brenner and
J.J. Hren, “Electron Emission Properties of
Detonation Nanodiamonds”, Physics of the Solid
State 46, 641 (2004). link
N7. D.A. Areshkin, O.A. Shenderova, J.D. Schall and D.W. Brenner, “Electronic Properties of Diamond
Clusters: Self-Consistent Tight Binding Simulations”, Diamond and Related
Materials 13, 1826 (2004). link
N8. D.A. Areshkin, O.A. Shenderova, J.D. Schall, S.P. Adiga and D.W. Brenner, “Self-Consistent Tight Binding
Model for Hydrocarbon Systems: Application to Quantum Transport”, J. Phys.: Conds. Matter, 16, 6851 (2004). link
N9. O.A. Shenderova, Z. Hu
and D.W. Brenner “Carbon Family at the Nanoscale”, in
Ultrananocrystalline Diamond: Synthesis, Properties
and Applications, Nato
Science Series (D.Gruen, A.Vul
and O.Shenderova, Eds., Kluwer
Academic Publishing,
N10.
ND1.
Y. Li and D.W. Brenner, “First Principles Prediction
of the Gas-Phase Precursors for AlN Sublimation
Growth”, Phys. Rev. Lett., in press (2004). link
ND2.
D.W. Brenner, R. Schlesser,
Z. Sitar, R. Dalmau, R. Collazo and Y. Li, “Model
for the Influence of Boron Impurities on the Morphology of AlN
Grown by Physical Vapor Transport”, Surf. Science Lett., in press.
ND3.
Y. Li and D.W. Brenner, “Influence of Trace Precursors on Mass Transport and Growth Rate during
Sublimation Deposition of AlN
Crystals”, J. Appl.
Phys., in press.
NLD1.
P.X. Tran, D.W. Brenner and C.T. White, `
NLD2.
P.X. Tran, D.W. Brenner and C.T. White, `Dynamics of
Solitary Waves Induced by Shock Impulses in a Linear Lattice', Int. J. Quantum Chem.: Quantum Chemistry
Symposium, 24 549 (1990). link
NLD3.
P.X. Tran, D.W. Brenner and C.T. White, `Nonlinear
Dynamics of Atoms Interacting with a Steady Shock Front', in Shock Compression of Condensed Matter,
S.C. Schmidt, R.D. Dick, J.W. Forbes, D.G. Tasker,
Eds. (North-Holland, Amsterdam), pg. 123 (1992).
NUM1. D.A. Areshkin, O.A. Shenderova, J.D. Schall and D.W. Brenner, ‘Convergence Acceleration Scheme
for Self-Consistent Orthogonal-Basis-Set Electronic Structure Methods’, Molecular
Simulation 29, 269 (2003). link
NUM2. J.D. Schall, C.W. Padgett and D.W.
Brenner, “Ad hoc Continuum-Atomistic Thermostat for Modeling Heat Flow in
Molecular Dynamics Simulations”, Molecular Simulation, in press. link
NUM3. C.W.
Padgett and D.W. Brenner, “A Continuum-Atomistic Method for Incorporating Joule
Heating into Classical Molecular Dynamics Simulations”, Molecular Simulation
31, 749 (2005). link
NUM4. C.W. Padget, J.D. Schall, J.W. Crill and D.W. Brenner, ‘Fixing Interatomic
Potentials using Multiscale Modeling: ad hoc Schemes
for Coupling Atomic and Continuum Simulations’, Proceedings of the American
Chemical Society, in press.
PFD1.
D.W. Brenner and B.J. Garrison, `Dissociative
PFD2.
D.W. Brenner,`Tersoff-type
Potentials for Carbon, Hydrogen and Oxygen', Mat. Res. Soc. Symp. Proc. 141, 59 (1989).
PFD3.
D.W. Brenner, `Relationship Between the Embedded-Atom
Method and Tersoff Potentials', Phys. Rev. Lett. 63, 1022 (1989). link
PFD4.
D.W. Brenner, `Empirical Potential for Hydrocarbons
for Use in Simulating the Chemical Vapor Deposition of Diamond Films', Phys. Rev. B 42, 9458 (1990). link
PFD5.
P. de Sainte Claire, K. Song, W.L. Hase, and D.W. Brenner, `Comparison of ab initio and Empirical Potentials for H-atom Association with
Diamond Surfaces', J. Phys. Chem. 100, 1761 (1996). link
PFD6.
D.W. Brenner,
O.A. Shenderova, J.A. Harrison, S.J. Stuart, B. Ni
and S.B. Sinnott, 'Second Generation Reactive
Empirical Bond Order (REBO) Potential Energy Expression for Hydrocarbons', J. Phys C: Condensed Matter 14, 783
(2002). link
PFD7.
D.A. Areshkin, O.A. Shenderova, J.D. Schall and D.W.
Brenner, “Self-Consistent Tight Binding Model Adapted for Hydrocarbon Systems”,
Molecular Simulation, in press. link
SMP1. K.J.
Tupper, R.J. Colton and D.W. Brenner, `Simulations of Self-Assembled Monolayers Under Compression: Effect of Surface
Asperities', Langmuir 10, 2041 (1994). link
SMP2. K.J.
Tupper and D.W. Brenner, `Compression-Induced Transition in a Self-Assembled
Monolayer', Langmuir 10, 2335 (1994). link
SMP3. K.J.
Tupper and D.W. Brenner, `Molecular Dynamics Simulations of Friction in
Self-Assembled Monolayers', Thin Solid Films 253,
185 (1994). link
SMP4. J.W. Mintmire, R.C. Mowrey, D.W.
Brenner, B.I. Dunlap and C.T. White, `First-Principles Study of Photoexcited Defects in Polysilane
Chains', Mat. Res. Soc. Symp. Proc. 209,
189 (1991).
SMP5. D.L.
Irving and D.W. Brenner, ‘Diffusion on a Self-Assembled Monolayer: Molecular
Modeling of a Bound + Mobile Lubricant’, J. Phys. Chem., in press.
SCS1.
D.W. Brenner and B.J. Garrison, `Classical Dynamics
Study of the Ion Bombardment of Ice', Phys.
Rev. B 34 , 5782 (1986). link
SCS2.
E.R. Williams, G.C. Jones, Jr., L. Fang, R.N. Zare, B.J. Garrison and D.W. Brenner, `Ion Pick-up of
Large, Surface-Adsorbed Molecules: A Demonstration of the Eley-Rideal
Mechanism', J. Am. Chem. Soc. 114, 3207 (1992). link
SCS3.
D.W. Brenner, O. Shenderova
and C.B. Parker, `Ion-Beam Damage of Polymer Surfaces: Insights from
Molecular-Dynamics Simulation', Mat. Res.
Symp. Proc., 438
, 491 (1997).
SD1.
D.W. Brenner and B.J. Garrison, `Molecular Dynamics
Studies of Dynamical Processes on the Silicon [100] Reconstructed Surface', J. Vac. Sci. Technol. A 5,1905 (1987). link
SD2.
D.W. Brenner and B.J. Garrison, `Molecular Dynamics
Studies of the Adatom Induced Rearrangement of the
Silicon [100] Surface', Mat. Res. Soc. Symp. Proc. 94,
77 (1987).
SD3.
D.W. Brenner and B.J. Garrison, `Microscopic
Mechanisms of Reactions Associated with Silicon MBE: A Molecular Dynamics
Investigation', Surf. Sci.
198 151 (1988). link
SD4.
B.J. Garrison, M.T. Miller and D.W. Brenner, `Kinetic
Energy Enhanced Molecular Beam Epitaxial Growth of Si
[100]', Chem. Phys. Lett.
146, 553 link
SD5.
B.J. Garrison, M.T. Miller and D.W. Brenner,
`Mechanisms of Molecular Beam Epitaxial Growth on
Reconstructed Si [100]: Thermal and Energized Beams', Mat. Res. Soc. Symp. Proc. 141, 419 (1989).
SD6.
D. Srivastava, B.J.
Garrison and D.W. Brenner, `Anisotropic Spread of Surface Dimer
Openings During the Initial Stages of the Epitaxial
Growth of Si on Si [100]', Phys. Rev. Lett. 63,
302 (1989). link
SD7.
B.J. Garrison, D. Srivastava
and D.W. Brenner, `Modeling the Growth of Semiconductor Epitaxial
Films via Nanosecond Time-Scale Molecular Dynamics Simulations', Langmuir, 7 683 (1991). link
TTN1.
J.A. Harrison, D.W. Brenner, C.T. White and R.J.
Colton, `Atomistic Mechanisms of Adhesion and Compression of Diamond Surfaces',
Thin Solid Films 206, 213 (1991). link
TTN2.
J.A. Harrison, C.T. White, R.J. Colton and D.W.
Brenner, `Nanoscale Investigation of Indentation,
Adhesion and Fracture of Diamond (111) Surfaces', Surf. Sci. 271, 57 (1992). link
TTN3.
J.A. Harrison, R.J. Colton, C.T. White and D.W.
Brenner, `Atomistic Simulations of the Nanoindentation
of Diamond and Graphite Surfaces', Mat.
Res. Soc. Symp. Proc. 239, 573 (1992).
TTN4.
J.A. Harrison, C.T. White, R.J. Colton and D.W.
Brenner, `Molecular-Dynamics Simulations of Atomic-Scale Friction of Diamond
Surfaces', Phys. Rev. B 46, 9700 (1992). link
TTN5.
J.A. Harrison, C.T. White, R.J. Colton and D.W.
Brenner, `Effects of Chemically-Bound, Flexible Hydrocarbon Species on the
Frictional Properties of Diamond Surfaces', J.
Phys. Chem. 97, 6573 (1993). link
TTN6.
J.A. Harrison, C.T. White, R.J. Colton and D.W.
Brenner, `Effect of Atomic-Scale Surface Roughness on Friction: A Molecular
Dynamics Study of Diamond Surfaces', Wear
168, 127 (1993). link
TTN7.
J.A. Harrison, S.B. Sinnott,
C.T. White, D.W. Brenner and R.J. Colton, `Molecular Dynamics Simulation of
Atomic-Scale Adhesion, Deformation, Friction, and Modification of Diamond Surfaces',
in Forces in Scanning Probe Methods,
H.-J. Guetherodt, et
al., Eds., (Kluwer Academic Publishers, The
Netherlands, 1995), pg. 175.
TTN8.
J.A. Harrison, C.T. White, R.J. Colton and D.W.
Brenner, `Investigation of Atomic-Scale Friction and Energy Dissipation in
Diamond using Molecular Dynamics', Thin
Solid Films 260, 205 (1995). link
TTN9.
J.A. Harrison and D.W. Brenner, `Simulated Tribochemistry: An Atomic-Scale View of the Wear of Diamond',
J. Am. Chem. Soc. 116, 10399 (1995). link
TTN10. S.B. Sinnott, R.J. Colton, C.T. White, O. Shenderova,
D.W. Brenner and J.A. Harrison, `Atomistic Simulations of the Nanometer-Scale
Indentation of Amorphous Carbon Thin Films', J. Vac. Sci. Technol. A 15,
936 (1997). link
TTN11. O.A.Shenderova, J.P. Mewkill,
P.M. Linehan, D.W. Brenner, K.Jarausch
and P.Russell, 'An Evaluation of Atomic Force
Microscopy as a Probe of Nanoscale Residual Stress
via Atomistic Simulation', Mat. Res. Symp. Proc. 522,
233 (1998).
TTN12. O.A. Shenderova, J.P. Mewkill and D.W.Brenner, 'Nanoindentation as
a Probe of Nanoscale Residual Stresses: Atomistic
Simulation Results', Molecular Simulation
25, 81 (2000).
TTN13. J.D. Schall and D.W.
Brenner, “Atomistic Simulation of the Influence of Pre-Existing Stress on the
Interpretation of Nanoindentation Data”, J. Mater.
Res. 19, 3172 (2004). link
TTN14. J.B. Ma, W. Ashmawi,
M.A. Zikry, J.D. Schall and
D.W. Brenner, “Modeling of Nanoindentation and Microstructural Ductile Behavior”, Mater. Res. Soc. Symp. Proc. 841, 213 (2005).
TTN15. M. Abdelmaksoud, S. M. Lee, C. W.
Padgett, D. L. Irving , D.W. Brenner, J. Krim,
“STM, QCM and the Windshield Wiper Effect: A Joint
Theoretical-Experimental Study of Adsorbate Mobility
and Lubrication at High Sliding Rates”, Langmuir,
in press (2006).