Button: Contact CNFButton: MultimediaButton: About CNF
Button: Getting StartedButton: PublicationButton: REU ProgramButton: Events & SeminarsButton: Education OutreachButton: TechnologiesButton: Lab Equipment

Button: Lab User


Publications from the CNF cluster (2006-present)

Interested in using the CNF cluster for your own work?  Please contact Derek Stewart (stewart@cnf.cornell.edu) for information on how to get started. 

You can also find out more about the CNF Computing Cluster or find out about our Simulation Capabilities.

2013

  1. A. Hermann, N. W. Ashcroft, and R. Hoffmann, "Binary compounds of Boron and Beryllium: A Rich Structural Arena with Space for Predictions", Chemistry, A European Journal, 19, 4184 (2013).
  2. X.-D. Wen, R. Hoffmann, and N. W. Ashcroft, "Two-dimensional CdSe nanosheets and their interaction with stabilizing ligands", Adv. Mater., 25, 261 (2013).
  3. D. L. V. K. Prasad, N. M. Gerovac, M. J. Bucknum, and R. Hoffmann, "Squaroglitter: A 3,4-Connected Carbon Net", J. Chem. Theory Comput., 9, 3855 (2013).
  4. J. B. Hertzberg, M. Aksit, O. O. Oteleja, D. A. Stewart, and R. D. Robinson, "Direct Measurements of Surface Scattering in Si Nanosheets using a Microscale Phonon Spectrometer: Implications for the Casimir-Limit Predicted by Ziman", Nano Letters, Just Accepted Manuscript (2013).
  5. N. Mingo, D. A. Stewart, D. A. Broido, L. Lindsay, and W. Li, "Ab-Initio Thermal Transport", (Book Chapter), in the book Length-Scale Dependent Phonon Interactions, edited by S. L. Shinde and G. P. Srivastava, Springer-Verlag (2013).
  6. M. Derzsi, A. Hermann, R. Hoffmann, and W. Grochala, "The close relationship between the crystal structures of MO and MSO4 compounds (M = Group 10, 11, or 12 metal) and predicted structures for AuO and PTSO4", Euro. J. Inorganic Chem. 2013, 5094 (2013).
  7. A. Hermann, R. Hoffmann, and N. W. Ashcroft, "Condensed Astatine: Monatomic and Metallic", Phys. Rev. Lett., 111, 116404 (2013).
  8. D. L. V. K. Prasad, N. W. Ashcroft, and R. Hoffmann "Evolving Structural Diversity and Metallicity in Compressed Lithium Azide", J. Phys. Chem. C, 117, 20838 (2013). 

2012

  1. P. Kang, X. Serey, Y.-F. Chen, and D. Erickson, "Angular orientation of Nanorods using Nanophotonic Tweezers", Nano Letters, 12, 6400 (2012).
  2. Yongqiang Xue, "Water monomer interaction with gold nanoclusters from van der Waals density functional theory", J. Chem. Phys., 136, 024702 (2012).
  3. D. L. Prasad, N. W. Ashcroft, and R. Hoffmann, "Lithium Amide (LiNH2) under Pressure", Journal of Physical Chemistry A, 116, 10027 (2012).
  4. W. Li, L. Lindsay, D. A. Broido, D. A. Stewart, and N. Mingo, "Thermal conductivity of bulk and nanowire Mg2SixSn1-x alloys from first principles", Physical Review B, 86, 174307 (2012). 
  5. A. Hermann, A. McSorley, N.W. Ashcroft, and R. Hoffmann, "From Wade-Mingos to Zintl-Klemm at 100 GPa: Binary compounds of Boron and Lithium", Journal of the American Chemical Society (JACS), 134, 18606 (2012).
  6. A. Hmiel and Y. Xue, "Quantum confinement and surface relaxation effects in rutile TiO2 nanowires", Physical Review B, 85, 235461 (2012).
  7. A. Hermann, N. W. Ashcroft, and R. Hoffmann, "Making sense of boron-rich binary Be-B phases", Inorganic Chemistry, 51, 9066 (2012).
  8. A. Hermann, A. Suarez-Alcubilla, I. G. Gurtubay, L. M. Yang, A. Bergara, N. W. Ashcroft, and R. Hoffmann, "LiB and its boron deficient variants under pressure", Physical Review B, 86, 144110 (2012).
  9. Z. Boekelheide, D. A. Stewart, and F. Hellman, "Chemical ordering in Cr3Al and relation to semiconducting behavior", Physical Review B, 86, 085120 (2012).
  10. S.-H. Wu, S. E. Burkhardt, Y.-W. Zhong, and H. D. Abruna, "Cyclometalated Ruthenium Oligomers with 2,3-Di(2-pyridyl)-5,6-diphenylpyrazine: A Combined Experimental, Computational, and Comparison Study with Noncylcometalated Analogous", Inorganic Chemistry, 51, 13312 (2012).
  11. A. Hermann, B. L. Ivanov, N. W. Ashcroft, and R. Hoffmann, "LiBeB: A predicted phase with structural and electronic peculiarities", Physical Review B, 86, 014104 (2012).
  12. W. Li, N. Mingo, L. Lindsay, D. A. Broido, D. A. Stewart, and N. A. Katcho, "Thermal conductivity of diamond nanowires from first principles", Physical Review B, 85, 195436 (2012).
  13. Z. Boekelheide, T. Saerbeck, A. Stampfl, R. A. Robinson, D. A. Stewart, and F. Hellman, "Antiferromagnetism in Cr3Al and relation to semiconducting behavior", Physical Review B, 85, 094413 (2012).
  14. S. E. Burkhardt, M. A. Lowe, S. Conte, W. Zhou, H. Qian, G. G. Rodriguez-Calero, J. Gao, R. G. Hennig, and H. D. Abruna, "Tailored redox functionality of small organics for pseudocapacitive electrodes", Energy and Environmental Sciences, 5, 7176 (2012).
  15. A. Hermann, N. W. Ashcroft, and R. Hoffmann, "High pressure ices", Proceedings of the National Academy of Sciences (USA), 109, 745 (2012).
  16. D. A. Stewart, "A Cautionary Tale of Two Basis Sets and Graphene", Computing in Science and Engineering, 14, 55, (2012).
  17. V. Labet, P. Gonzalez-Morelos, and R. Hoffmann, "A fresh look at dense hydrogen under pressure. I.  An introduction to the problem and an index probing equalization of H-H distances", J. Phys. Chem., 136, 074501 (2012).
  18. V. Labet, R. Hoffmann, and N. W. Ashcroft, "A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H-H separations", J. Phys. Chem., 136, 074502 (2012).
  19. V. Labet, R. Hoffmann, and N. W. Ashcroft, "A fresh look at dense hydrogen under pressure. III. Two competing effects and the resulting intra-molecular H-H separation in solid hydrogen under pressure", J. Phys. Chem., 136, 074503 (2012).
  20. V. Labet, R. Hoffmann, and N. W. Ashcroft, "A fresh look at dense hydrogen under pressure. IV. Two structural models on the road from paired to monoatomic hydrogen, via a possible non-crystalline phase", J. Phys. Chem., 136, 074504 (2012).
  21. D. A. Stewart and K. A. Mkhoyan "Graphene Oxide: Synthesis, Characterization, Electronic Structure, and Applications" (Book Chapter)  in the new book Graphene Nanoelectronics: Metrology, Synthesis, Properties, and Applications , Springer, editor Hassan Raza, 2012.
  22. U. Agarwal and F. A. Escobedo, "Effect of quenched size polydispersity on the ordering transitions of hard polyhedral particles", Journal of Chemical Physics, 137, 024905 (2012).
  23. U. Agarwal and F. A. Escobedo, "Yielding and Shear Induced Melting of 2D mixed crystals of spheres and dimers", Soft Matter, 8, 5916 (2012).
  24. J. A. Taillon, W. W. Tipton, and R. G. Hennig, "Ab initio discovery of novel crystal structure stability in barium and sodium-calcium compounds under pressure using DFT", arXiv, cond-mat, 1207.3320 (2012).    

2011

  1. A. Miura, M. Lowe, B. M. Leonard, C. V. Subban, Y. Masubuchi, S. Kikkawa, R. Dronskowski, R. G. Hennig, H. D. Abruna, F. J. DiSalvo, "Silver dilafossite nitride, AgTaN2?", Journal of Solid State Chemistry, 184, 7 (2011).
  2. V. Labet and R. Hoffmann, "Molecular models for WH6 under pressure", New Journal of Chemistry, 35, 2349 (2011).
  3. A. Kundu, N. Mingo, D. A. Broido, and D. A. Stewart, "The role of lighter and heavier embedded nanoparticles on the thermal conductivity of SiGe alloys", Physical Review B, 84, 125426 (2011). (ArXiv version)
  4. C. S. Ruiz-Vargas, H. L. Zhuang, P. Y. Huang, A. M. van der Zande, S. Garg, P. L. McEuen, D. A. Muller, R. G. Hennig, and J. Park, "Softened Elastic Response and Unzipping in Chemical Vapor Deposition Graphene Membranes", Nano Letters, 11, 2259 (2011).
  5. X.-D. Wen, L. Hand, V. Labet, T. Yang, R. Hoffmann, N. W. Ashcroft, A. R. Oganov, and A. O. Lyakhov, "Graphane sheets and crystals under pressure", Proceedings of the National Academy of Sciences (USA), 108, 6833 (2011). 
  6. F. Zhou, A. L. Moore, J. Bolinsson, A. Persson, L. Froberg, M. T. Pettes, H. Kong, L. Rabenberg, P. Caroff, D. A. Stewart, N. Mingo, K. A. Dick, L. Samuelson, H. Linke, and L. Shi, "Thermal Conductivity of indium arsenide nanowires with wurtzite and zinc blende phases", Physical Review B, 83 205416  (2011).
  7. S. E. Burkhardt, S. Conte, G. Rodriguez-Calero, M. A. Lowe, H. Qian, W. Zhou, R. G. Hennig, H. D. Abruna, "Towards organic energy storage: characterization of 2,5-bis(methylthio)thieno[3,2-b]thiophene", Journal of Materials. Chemistry 21, 9553 (2011).
  8. S.-H. Wu, S. E. Burkhardt, J. Yao, Y.-W. Zhong, H. D. Abruna, "Near-infrared absorbing and emitting Ru(II)-Pt(II) heterodimetallic complexes of DPDPZ (DPDPZ = 2,3-Di(2-pyridyl)-5,6-diphenylpyrazine)", Inorganic Chemistry 50, 3959 (2011).
  9. X.-D. Wen, R. Hoffmann, and N. W. Ashcroft, "Benzene under high pressure: a story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase", Journal of the American Chemical Society, 133, 9023 (2011).
  10. R. J. Koch, "A First Principles Computational Study of Anatase TiO2 and the three layered Aurivillius Compound Bi2La2Ti3O12", Senior Thesis, Alfred University (2011).
  11. J. Taillon, "Ab Initio Discovery of Novel Crystal Structure Stability in Barium and Sodium-Calcium Compounds under Pressure", Senior Thesis, Cornell University (2011).  Awarded Best Overall Materials Science and Engineering Senior Thesis 2011   

 2010

  1. X.-D. Wen, T. J. Cahill, N. M. Gerovac, M. J. Bucknum, and R. Hoffmann, "Playing the Quantum Chemical Slot Machine: An Exploration of ABX2 Compounds", Inorganic Chemistry, 49, 249 (2010). 
  2. D. A. Stewart, "New Type of Magnetic Tunnel Junction Based on Spin Filtering through a Reduced Symmetry Oxide: FeCo|Mg3B2O6|FeCo", Nano Letters, 10, 263 (2010).
  3. F. R. Petruzielo, J. Toulouse, C. J. Umrigar, "Compact and Flexible Basis Functions for Quantum Monte Carlo Calculations", Journal of Chemical Physics, 132, 094109 (2010).
  4. N. Mingo, K. Esfarjani, D. A. Broido, and D. A. Stewart, "Cluster scattering effects on phonon conduction in graphene", Physical Review B, 81, 045408 (2010).
  5. X.-D. Wen, T. J. Cahill, and R. Hoffmann, "Exploring Group 14 Structures: 1D to 2D to 3D", Chemistry - A European Journal, 16, 6555 (2010).
  6. S. K. Baur, J. Shumway, and E. J. Mueller, "Fulde-Ferrell-Larkin-Ovchinnikov versus Bose-Fermi mixture in a polarized one-dimensional Fermi gas at a Feshbach resonance: A three-body study", Physical Review A 81 033628 (2010).
  7. G. C. Rodriguez-Calero, M. A. Lowe, Y. Kiya, and H. D. Abruna, "Electrochemical and Computational Studies of the Electrocatalytic Effect of Conducting Polymers towards the Redox Reactions of Thiadiazole-Based Thiolate Compounds", Journal of Physical Chemistry C, 114 6169 (2010).
  8. J. J. Choi, J. Luria, B.-R. Hyun, A. C. Bartnik, L. Sun, Y.-F. Lim, J. A. Marohn, F. W. Wise, and T. Hanrath, "Photogenerated Exciton Dissociation in Highly Coupled Lead Salt Nanocrystal Assemblies", Nano Letters, 10, 1805 (2010).
  9. P. Gonzalez-Morelos, R. Hoffmann, and N. W. Ashcroft, "Segregation into Layers: A General Problem for Structural Instability under Pressure; Exemplified by SnH4", ChemPhysChem, 11, 3105 (2010).
  10. P. E. Hopkins, M. L. Bauer, J. C. Duda, J. L. Smoyer, T. S. English, P. M. Norris, T. E. Beechem, and D. A. Stewart, "Ultrafast thermoelectric properties of gold under conditions of strong electron-phonon nonequilibrium", Journal of Applied Physics, 108, 104907 (2010).
  11. Z. Boekelheide, A. X. Gray, C. Papp, B. Balke, D. A. Stewart, S. Ueda, K. Kobayashi, F. Hellman, and C. S. Fadley, "Band gap and electronic structure of an epitaxial, semiconducting Cr0.80Al0.20 thin film", Physical Review Letters, 105, 236404 (2010).
  12. S. E. Burkhardt, G. C. Rodriguez-Calero, M. A. Lowe, Y. Kiya, R. G. Hennig, and H. D. Abruna, "Theoretical and electrochemical analysis of poly(3,4-alkylenedioxythiphenes): Electron-donating effects and onset of p-doped conductivity", Journal of Physical Chemistry C, 114, 16776 (2010).
  13. J. J. Cha, Z. Yu, E. Smith, M. Couillard, S. Fan, and D. A. Muller, "Mapping local optical densities of states in silicon photonic structures with nanoscale electron spectroscopy", Physical Review B, 81, 113102 (2010).

2009

  1. K. Mkhoyan, A. Contryman, J. Silcox, D. A. Stewart, E. Goki, C. Mattevi, S. Miller, M. Chhowalla, "Atomic and Electronic Structure of Graphene-Oxide", Nano Letters, 9 1058 (2009)
  2. K. J. Donald, M. Hargittai, R. Hoffmann, "Group 12 Dihalides: Structural Predilections from Gas to Solids", Chemistry - A European Journal, 15, 158 (2009).
  3. B. Magyari-Kope, S. Park, L. Colombo, Y. Nishi, and K. J. Cho, "Ab-initio study of Al-Ni bilayers on SiO2: Implications to effective work function modulation in gate stacks", Journal of Applied Physics 105 013711 (2009)
  4. D. A. Stewart, I. Savic, and N. Mingo, "First principles calculation of the isotope effect on boron nitride nanotube thermal conductivity", Nano Letters, 9 81 (2009).
  5. X.-D. Wen, T. J. Cahill, and R. Hoffmann, "Element lines: Bonding in the Ternary Gold Polyphoshides, AuMP with M= Pb, Tl, or Hg", Journal of the American Chemical Society, 131, 2199 (2009).
  6. A. Ward, D. A. Broido, D. A. Stewart, G. Deinzer, "Ab-initio theory of the lattice thermal conductivity in diamond", Physical Review B, 80 125203 (2009)
  7. P. E. Hopkins and D. A. Stewart, "Contribution of d-band electrons to ballistic transport and scattering during electron-phonon nonequilibrium in nanoscale Au films using an ab-initio density of states", Journal of Applied Physics, 106, 053512 (2009)
  8. I. Arslan, J. K. Hyun, R. Erni, M. N. Fairchild, S. D. Hersee, and D. A. Muller, "Using Electrons as a High-Resolution Probe of Optical Modes in Individual Nanowires", Nano Letters, 9, 4073 (2009).

2008

  1. N. Mingo, D. A. Stewart, D. A. Broido, and D. Srivastava, "Phonon transmission through defects in carbon nanotubes from first principles", Physical Review B, 77, 033418 (2008).
  2. J. Toulouse and C. J. Umrigar, "Full optimization of Jastrow-Slater wave functions with applications to the first-row atoms and homonuclear diatomic molecules", Journal of Chemical Physics, 128, 174101 (2008)
  3. D. A. Stewart, "Ab-initio investigation of phonon dispersion and anomalies in palladium", New Journal of Physics, 10, 043025 (2008).
  4. E. K. Yu, D. A. Stewart, and S. Tiwari, "Ab-initio study of polarizability and induced charge densities in multilayer graphene films", Physical Review B, 77, 195406 (2008).
  5. W. A. Al-Saidi and C. J. Umrigar, "Fixed node diffusion Monte Carlo study of the structures of m-benzene", Journal of Chemical Physics, 128, 154324 (2008).
  6. I. Savic, N. Mingo, and D. A. Stewart, "Phonon transport in isotope-disordered carbon and boron-nitride nanotubes: Is localization observable?", Physical Review Letters, 101, 165502 (2008).
  7. A. E. Litovitz, I. Keresztes, and B. K. Carpenter, "Evidence for nonstatistical dynamics in the Wolff rearrangement of a carbene", Journal of the American Chemical Society, 130, 12085 (2008).
  8. W. A. Al-Saidi, "Variational and diffusion Monte Carlo study of post-d group 13-17 elements", Journal of Physical Chemistry, 129, 064316 (2008).
  9. I. Savic, D. A. Stewart, and N. Mingo, "Thermal conduction mechanisms in boron nitride nanotubes: few shell versus all-shell conduction", Physical Review B, 78, 235434 (2008).
  10. D. A. Broido, N. Mingo, and D. A. Stewart, "Phonon thermal transport in bulk and nanostructured materials from first principles", Proceedings of the 2008 ASME Mechanical Engineering Conference and Exposition, IMECE2008-67049 (2008).

2007

  1. J. Toulouse, C. J. Umrigar, "Optimization of quantum Monte Carlo wave functions by energy minimization", Journal of Chemical Physics, 126, 084102 (2007)
  2. M. Prakash and E. P. Giannelis, "Mechanism of heat transport in nanofluids", Journal of Computer-Aided Material Design, 14, 109 (2007)
  3. D. A. Stewart, "Magnetism in Coaxial Palladium Nanowires", Journal of Applied Physics, 101, 09D503 (2007)
  4. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, R. G. Hennig, "Alleviation of the Fermion-sign problem by optimization of many-body wave functions", Physical Review Letters, 98, 110201 (2007)
  5. J. Toulouse, R. Assaraf, C. J. Umrigar, "Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density", Journal of Chemical Physics, 126, 244112 (2007)
  6. M. R. Lee and P. M. Fauchet, "Two-dimensional silicon photonic crystal based biosensing platform for protein detection", Optics Express, 15, 4530 (2007)
  7. G. Merino, K. J. Donald, J. D'Acchioli, and R. Hoffmann, "The Many Ways to Have a Quintuple Bond", Journal of the American Chemical Society (JACS), 129, 15295 (2007)
  8. D. A. Broido, M. Malorny, G. Birner, N. Mingo, and D. A. Stewart, "Intrinsic lattice thermal conductivity of semiconductors from first principles", Applied Physics Letters, 91, 231922 (2007)
  9. J. J. Cha, M. Weyland, J.-F. Briere, I. P. Daykov, T. A. Arias, and D. A. Muller, "Three-dimensional imaging of carbon nanotubes deformed by metal islands", Nano Letters, 7 3770 (2007)
  10. E. Y. Tsymbal, K. D. Belashchenko, J. P. Velev, S. S. Jaswal, M. van Schilfgaarde, I. I. Oleynik, and D. A. Stewart, "Interface effects in spin-dependent tunneling", Progress in Materials Science, 52, 401 (2007).
  11. A. Ghosal, A. D. Guclu, C. J. Umrigar, D. Ullmo, and H. U. Baranger, "Incipient Wigner localization in circular quantum dots", Physical Review B, 76, 085341 (2007)

2006 

      1. J. Feng, W. Grochala, T. Jaron, R. Hoffman, A. Bergara, and N. W. Ashcroft, "Structures and Potential Superconductivity in SiH4 at High Pressure: En Route to Metallic Hydrogen", Physical Review Letters, 96, 017006 (2006).
      2. A. Gondarenko, S. Preble, J. Robinson, L. Chen, H. Lipson, and M. Lipson, "Spontaneous Emergence of Periodic Patterns in a Biologically Inspired Simulation of Photonic Structures", Physical Review Letters, 96, 143904 (2006)
      3. K. J. Donald and R. Hoffmann, "Solid Memory: Structure Preferences in Group 2 Dihalide Monomers, Dimers, and Solids", Journal of the American Chemical Society (JACS), 128, 11236 (2006)
      4. A. H. Edwards, A. C. Pineda, P. A. Schultz, M. G. Martin, A. P. Thompson, H. P. Hjalmarson, and C. J. Umrigar, "Electronic structure of intrinsic defects in crystalline germanium telluride", Physical Review B, 73, 045210 (2006).
      5. F. Leonard and D. A. Stewart, "Properties of short channel ballistic carbon nanotube transistors with ohmic contacts", Nanotechnology, 17, 4699 (2006)
      6. A. Ghosal, A. D. Guclu, C. J. Umrigar, D. Ullmo, and H. U. Baranger, "Correlation-induced inhomogeneity in circular quantum dots", Nature Physics, 2, 336 (2006)
      7. J. Hachmann, W. Cardoen, and G. K-L. Chan, "Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group", Journal of Chemical Physics, 125, 144101 (2006)


      Back to Top




      Button: Search Button: Search Keywords
      Cornell University
      NYSTARNNINNSF