Publications

Troppenz, M., Rigamonti, S., Sofo, J. O. & Draxl, C. Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates. Phys. Rev. Lett. 130, 166402 (2023).

Green, B. R., Troppenz, M., Rigamonti, S., Draxl, C. & Sofo, J. O. Memory Function Representation for the Electrical Conductivity of Solids. arXiv:2110.02859 [cond-mat] (2021).

Umar, M. M. F. & Sofo, J. O. Inversion domain boundaries in wurtzite GaN. Phys. Rev. B 103, 165305 (2021).

Green, B. R. & Sofo, J. O. Landau level phases in bilayer graphene under pressure at charge neutrality. Phys. Rev. B 101, 195432 (2020).

Singh, S. et al. Low-Energy Phases of Bi Monolayer Predicted by Structure Search in Two Dimensions. J. Phys. Chem. Lett. 10, 7324–7332 (2019).

González, R. I. et al. Bending energy of 2D materials: graphene, MoS2 and imogolite. RSC Adv. 8, 4577–4583 (2018).

DelloStritto, M. J. & Sofo, J. O. Bond Polarizability Model for Sum Frequency Generation at the Al2O3(0001)–H2O Interface. J. Phys. Chem. A 121, 3045–3055 (2017).

DelloStritto, M. J., Kubicki, J. D. & Sofo, J. O. Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)–Water Interface. Langmuir 32, 11353–11356 (2016).

Munoz, F., Collado, H. P. O., Usaj, G., Sofo, J. O. & Balseiro, C. A. Bilayer graphene under pressure: Electron-hole symmetry breaking, valley Hall effect, and Landau levels. Phys. Rev. B 93, 235443 (2016).

Cao, W. et al. Heavy Dirac fermions in a graphene/topological insulator hetero-junction. 2D Mater. 3, 034006 (2016).

Dong, X.-Y. et al. Electrically tunable multiple Dirac cones in thin films of the (LaO)2(SbSe2)2 family of materials. Nat Commun 6, 8517 (2015).

Liu, X. et al. First-principles studies of lattice dynamics and thermal properties of Mg2Si1−xSnx. Journal of Materials Research 30, 2578–2584 (2015).

Liang, S.-Z., Chen, G., Harutyunyan, A. R. & Sofo, J. O. Screening of charged impurities as a possible mechanism for conductance change in graphene gas sensing. Phys. Rev. B 90, 115410 (2014).

DelloStritto, M. J., Kubicki, J. & Sofo, J. O. Density functional theory simulation of hydrogen-bonding structure and vibrational densities of states at the quartz (1 0 1)-water interface and its relation to dissolution as a function of solution pH and ionic strength. J. Phys.: Condens. Matter 26, 244101 (2014).

Wang, H.-W. et al. Vibrational Density of States of Strongly H-Bonded Interfacial Water: Insights from Inelastic Neutron Scattering and Theory. J. Phys. Chem. C 118, 10805–10813 (2014).

Brouwer, W. J., Kubicki, J. D., Sofo, J. O. & Giles, C. L. An Investigation of Machine Learning Methods Applied to Structure Prediction in Condensed Matter. arXiv:1405.3564 [cond-mat] (2014).

Wang, H.-W. et al. Structure and dynamics of the surface-water on SnO₂ nanocrystals. Abstracts of Papers of the American Chemical Society 247, (2014).

Liang, S.-Z., Chen, G., Harutyunyan, A. R., Cole, M. W. & Sofo, J. O. Analysis and optimization of carbon nanotubes and graphene sensors based on adsorption-desorption kinetics. Appl. Phys. Lett. 103, 233108 (2013).

Mahan, G. D. & Sofo, J. O. The Electrical Conductivity of Strontium-Barium Niobate. J. Electron. Mater. 42, 1375–1376 (2013).

Kim, S.-Y. et al. Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems. Langmuir 29, 7838–7846 (2013).

Wesolowski, D. J. et al. Structure and dynamics of the first few layers of water on rutile-structured TiO₂ and SnO₂ (110) surfaces of bulk crystals and nanoparticles: Progress and controversy. Abstracts of Papers of the American Chemical Society 245, (2013).

Sofo, J. O. Problems in Solid State Physics with Solutions, by Fuxiang Han. Contemp. Phys. 54, 73–73 (2013).

Liang, S.-Z. & Sofo, J. O. Impurity State and Variable Range Hopping Conduction in Graphene. Phys. Rev. Lett. 109, 256601 (2012).

Reatto, L. et al. Novel substrates for Helium adsorption: Graphane and Graphene—Fluoride. J. Phys. Conf. Ser. 400, 012010 (2012).

Kubicki, J. D., Sofo, J. O., Skelton, A. A. & Bandura, A. V. A New Hypothesis for the Dissolution Mechanism of Silicates. J. Phys. Chem. C 116, 17479–17491 (2012).

Berkdemir, C., Castleman, A. W. & Sofo, J. O. Metal-substituted Ti₈C₁₂ metallocarbohedrynes: toward less reactive clusters as building blocks of cluster-assembled materials. Phys. Chem. Chem. Phys. 14, 9642–9653 (2012).

Iordanov, I., Gunaratne, K. D. D., Harmon, C. L., Sofo, J. O. & Castleman, A. W. Broad photoelectron spectrum and lowered electron affinity due to hydrogen in ZnOH: A joint experimental and theoretical study. J. Chem. Phys. 136, 214314-214314–6 (2012).

Kubicki, J. D. et al. Silicate dissolution: A mechanism based on simulations of the a-quartz (101)-water interface. Abstracts of Papers of the American Chemical Society 243, (2012).

Sofo, J. O. et al. Magnetic structure of hydrogen-induced defects on graphene. Phys. Rev. B 85, 115405 (2012).

Herman, R. M., Suarez, A., Sofo, J. & Lewis, J. C. Calculation of the ortho-para conversion of hydrogen in a p-type silicon lattice using a dwell time approach. Xxi International Conference on Spectral Line Shapes (icsls 2012) 397, 012064 (2012).

Radovic, L. R., Suarez, A., Vallejos-Burgos, F. & Sofo, J. O. Oxygen migration on the graphene surface. 2. Thermochemistry of basal-plane diffusion (hopping). Carbon 49, 4226–4238 (2011).

Shen, N. & Sofo, J. O. Dispersion of edge states and quantum confinement of electrons in graphene channels drawn on graphene fluoride. Phys. Rev. B 83, 245424 (2011).

Bandura, A. V., Sofo, J. O. & Kubicki, J. D. Adsorption of Zn²⁺ on the (110) Surface of TiO₂ (Rutile): A Density Functional Molecular Dynamics Study. J. Phys. Chem. C 115, 9608–9614 (2011).

Bandura, A. V., Kubicki, J. D. & Sofo, J. O. Periodic Density Functional Theory Study of Water Adsorption on the α-Quartz (101) Surface. J. Phys. Chem. C 115, 5756–5766 (2011).

Suarez, A. M., Radovic, L. R., Bar-Ziv, E. & Sofo, J. O. Gate-Voltage Control of Oxygen Diffusion on Graphene. Phys. Rev. Lett. 106, 146802 (2011).

Sofo, J. O. et al. Electrical control of the chemical bonding of fluorine on graphene. Phys. Rev. B 83, 081411 (2011).

Iordanov, I. & Sofo, J. O. Multiple isomers in the photoelectron spectra of small mono-niobium carbide clusters. J. Chem. Phys. 134, 184310 (2011).

Cole, M. W. et al. Structural, electronic, optical and vibrational properties of nanoscale carbons and nanowires: a colloquial review. Journal of Physics-Condensed Matter 22, 334201 (2010).

Cole, M. W. et al. Peter Clay Eklund: a scientific biography. J. Phys.: Condens. Matter 22, 330301 (2010).

Sofo, J. O., Kumar, N., Kent, P. R. C., Bandura, A. & Kubicki, J. D. Dynamics of water dissociation on oxides surfaces: Comparison between rutile and cassiterite. Geochimica Et Cosmochimica Acta 74, A975–A975 (2010).

Machesky, M. L. et al. Towards an accurate prediction of surface protonation equilibria: Quantifying interfacial structure via the bond valence-MUSIC model framework. Geochimica Et Cosmochimica Acta 74, A652–A652 (2010).

Cheng, S.-H. et al. Reversible fluorination of graphene: Evidence of a two-dimensional wide bandgap semiconductor. Phys. Rev. B 81, 205435 (2010).

Kumar, N., Kent, P. R. C., Bandura, A., Kubicki, J. D. & Sofo, J. O. Comparison of vibrations of water on rutile and cassiterite surface. Geochimica Et Cosmochimica Acta 74, A546–A546 (2010).

Herman, R. M., Suarez, A., Sofo, J. & Lewis, J. C. Ortho-para conversion of H(2) in crystalline silicon. in 20th International Conference on Spectral Line Shapes (eds. Lewis, J. K. C. & PredoiCross, A.) vol. 1290 284–288 (2010).

Wang, B. et al. Photoluminescence from nanocrystalline graphite monofluoride. Appl. Phys. Lett. 97, 141915 (2010).

Sofo, J. O. & Diehl, R. D. Geodesic carbon  nanodomes. Physics 2, 84 (2009).

Wesolowski, D. J. et al. Atomistic origins of mineral-water interfacial phenomena and their relation to surface complexation models. Geochimica Et Cosmochimica Acta 73, A1429–A1429 (2009).

Kumar, N. et al. Hydrogen bonds and vibrations of water on (110) rutile. J. Phys. Chem. C 113, 13732–13740 (2009).

Machesky, M. L. et al. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework. Langmuir 24, 12331–12339 (2008).

Romero, H. E. et al. n-Type Behavior of Graphene Supported on Si/SiO₂ Substrates. ACS Nano 2, 2037–2044 (2008).