Search

Karl Sohlberg, PhD

Associate Professor

Karl Sohlberg, PhD

Office: Disque Hall 222
Phone: 215.895.2653
Email: sohlbergk@drexel.edu

Fax: 215.895.6951

Summary of Research: Download PDF


Education

  • BS, University of Vermont, 1985
  • PhD, University of Delaware, 1993

Publications

(*corresponding author)

  • Kerwin D. Dobbs* and Karl Sohlberg, 2-phenylpyridine: To Twist or not to Twist?" J. Chem. Theo. Comp., (accepted).
  • Karl Sohlberg*, "Introductory Remarks: Special Issue on theoretical and computational studies of interlocked molecules and molecular devices," J. Comput. Theor. Nanosci. (accepted).
  • Ari Silver and Karl Sohlberg*, "Semi-Classical Quantization of the shuttling eigenstates in a [2] Rotaxane", J. Comput. Theor. Nanosci. (accepted).
  • Karl Sohlberg* and Ki-Ho Lee, "An introduction to modeling interlocked molecule systems and application to a "molecular elevator", J. Comput. Theor. Nanosci. (accepted).
  • Xiange Zheng and Karl Sohlberg*, "Origin of co-conformational selectivity in a [3]rotaxane," J. Phys. Chem. A, 110(42), (2006).
  • Shuping Zhuo and Karl Sohlberg*, "Origin of stability of the high-temperature, low-pressure Rh 2O3 III form of rhodium sesquioxide," Journal of Solid State Chemistry, 179(7), 2126-2132 (2006).
  • Shuping Zhuo and Karl Sohlberg*, "Platinum dioxide phases: relative thermodynamic stability and kinetics of inter-conversion from first-principles," Physica B, 381, 12-19 (2006).
  • Shuhui Cai and Karl Sohlberg*, "Adsorption of 1-hexene on γ−alumina (110C)," J. Molec. Catal. A, 248(1-2), 76-83 (2006).
  • Karl Sohlberg*, "Introducing the core concepts of nano-science and nanotechnology: Two vignettes," J. Chem. Ed. 83, 1516 (2006).
  • Ari Silver, Hua Dong, Zhengfei Sun and Karl Sohlberg*, "Semiempirical Study of Low Molecular Weight Polymers of 3-phenyl-1-ureidonitrile," J. Molec. Struct. THEOCHEM, 731, 149-155 (2005).
  • Karl Sohlberg*, Sergey Rashkeev, Albina Y. Borisevich, Stephen J. Pennycook and Sokrates T. Pantelides, "Origin of anomalous Pt-Pt distances in the Pt/alumina catalytic system," ChemPhysChem. 5, 1893-1897 (2004).
  • Karl Sohlberg* and Natalie Vedova-Brook, "Excursions of the Fermi level from the HOMO-LUMO gap in finite systems," J. Comput. Theor. Nanosci. 1, 256-260 (2004).
  • Xiange Zheng and Karl Sohlberg*, "An Efficient Technique for the Modeling of Molecular Devices: Application to the Quaterthiophene-substituted Azobenzene Molecule," J. Comput. Theor. Nanosci. 1, 191-196 (2004).
  • Xiange Zheng, Natalie Carroll and Karl Sohlberg*, "Application of a lumped inertia technique to vibrational analysis of the torsional twisting modes of low molecular weight polyphenylenes and polyethynylphenylenes," J. Phys. Chem. A, 108, 2499 (2004).
  • Sanwu Wang, Albina Y. Borisevich*, Sergey N. Rashkeev, Michael V. Glazoff, Karl Sohlberg, Stephen J. Pennycook and Sokrates T. Pantelides, "Dopants Adsorbed as Single Atoms Prevent Degradation of Catalysts," Nature Materials, 3, 143-146 (2004).
  • Xiange Zheng and Karl Sohlberg*, "Modeling bistability and switching in a [2]catenane," Phys. Chem. Chem. Phys. 6, 809 - 815 (2004).
  • N. Vedova-Brook*, N. Matsunaga and K. Sohlberg, "Correlating substituent parameter values to electron transport properties of molecules," Chemical Physics 299, 89-95 (2004).
  • Karl Sohlberg* and Sergey N. Rashkeev, "Theoretical and Computational Atomic-Scale Studies of Complex Catalytic Materials," Handbook of Theoretical and Computational Nanotechnology, (in press).
  • Xiange Zheng and Karl Sohlberg*, "Computational analysis of switchable rotaxanes," Marcel Dekker Encyclopedia of Nanoscience and Nanotechnology, 807-821 (2004).
  • Xiange Zheng and Karl Sohlberg*, "Computational analysis of switchable catenanes," Marcel Dekker Encyclopedia of Nanoscience and Nanotechnology, 797 - 805 (2004).
  • Shu-Hui Cai, Sergey N. Rashkeev, Sokrates T. Pantelides, and Karl Sohlberg*, "Phase transformation mechanism between γ− and θ−alumina," Phys. Rev. B, 67, 224104 (2003).
  • Hanying Xu, Karl Sohlberg* and Yen Wei*, "Conformation of protonated trans-N-benzylideneaniline: A revisit," J. Molec. Struct. THEOCHEM, 634, 311-314 (2003).
  • S. N. Rashkeev*, K. Sohlberg, M. V. Galzoff, J. Novak, S. J. Pennycook and S. T. Pantelides, "Transition metal atoms on transition alumina phases: the role of subsurface sites on catalytic activity," Phys. Rev. B, 67, 115414 (2003).
  • Xiange Zheng and Karl Sohlberg*, "Modeling of a Rotaxane-based Molecular Device," J. Phys. Chem. A, 107, 1207 (2003).
  • Laura Frankfort, Xiange Zheng and Karl Sohlberg*, "Mechanical Molecular Nanodevices," Encyclopedia of Nanoscience and Nanotechnology, 5, 73-89 (2004).
  • Karl Sohlberg* and Nikita Matsunaga, "Nanoelectronics with Single Molecules," Encyclopedia of Nanoscience and Nanotechnology, 6, 665-682 (2004).
  • Nikita Matsunaga and Karl Sohlberg*, "The effect of substituents on molecular electronic junctions," J. Nanosci. Nanotech., 2, 659 (2002).
  • Karl Sohlberg* and Yibai Chen, "Computational analysis of 1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one and its enantiomeric separation," J. Phys. Org. Chem., 16, 114-120 (2003).

  • Shu-Hui Cai, Sergey N. Rashkeev, Sokrates T. Pantelides and Karl Sohlberg*, "Atomic Scale Mechanism of the Transformation of γ−Alumina to θ−Alumina," Phys. Rev. Lett., 89, 235501 (2002).
  • Laura Frankfort and Karl Sohlberg*, "Semiempirical study of a pH-switchable [2]-rotaxane," J. Molec. Struct. THEOCHEM, 621, 253-260 (2003).
  • Shuhui Cai and Karl Sohlberg*, "Theory of transition alumina transformations: the many steps that transform boehmite to corundum," Recent Research Developments in Chemical Physics, 3 (I), 85 (2002).
  • Shuhui Cai and Karl Sohlberg*, "Adsorption of alcohols on γ−alumina (110C)," J. Molec. Catal. A, 193, 157-164 (2003).
  • Karl Sohlberg* and Kerwin D. Dobbs, "Origin of side bands in the FTIR spectrum of acetone oxime vinyl ether," J. Molec. Struct. THEOCHEM, 577, 137-141 (2002).
  • H. J. Gao, K. Sohlberg* and S. J. Pennycook, "Reversible, nanometer-scale conductance transitions in an organic complex, Comment" Phys. Rev. Lett., 87, 179707 (2001).
  • Nikita Matsunaga and Karl Sohlberg*, "The substituent effect on non-linear I/V characteristics in a two-terminal molecular electronic device," J. Nanosci. Nanotech., 1, 275 (2001).
  • Miyoung Kim, Gerd Duscher, Nigel D. Browning, Karl Sohlberg, Sokrates T. Pantelides, and Stephen J. Pennycook*, "Nonstoichiometry and the Electrical Activity of Grain Boundaries in SrTiO3," Phys. Rev. Lett., 86, 4056 (2001).
  • Karl Sohlberg*, Sokrates T. Pantelides and Stephen J. Pennycook, "Interactions of hydrogen with CeO2," J. Am. Chem. Soc., 123, 6609 (2001).
  • Karl Sohlberg*, Stephen J. Pennycook, and Sokrates T. Pantelides, "Surface reconstruction and the difference in surface acidity between γ- and η-alumina," J. Am. Chem. Soc., 123, 26 (2001).
  • Karl Sohlberg*, Sokrates T. Pantelides and Stephen J. Pennycook, "Theoretical proposal: A tunable heterogeneous catalyst," Surface Science Letters, 470, L88-L92 (2000).
  • Arrival at Drexel University

  • Karl Sohlberg*, Stephen J. Pennycook, and Sokrates T. Pantelides, "The bulk and surface structure of γ-alumina," Chem. Eng. Comm., 181, 107 (2000).
  • H. J. Gao, K. Sohlberg*, Z. Q. Xue, H. Y. Chen, S. M. Hou, L. P. Ma, X. W. Fang, S. J. Pang, and S. J. Pennycook, "Reversible, Nanometer-scale Conductance Transitions in an Organic Complex," Phys. Rev. Lett., 84, 1780 (2000).
  • Karl Sohlberg*, Stephen J. Pennycook, and Sokrates T. Pantelides, "Hydrogen Mobility in Catalytic Aluminas: Theory and Implications," Recent Research Developments in Physical Chemistry, 4, part I, 71 (2000).
  • Karl Sohlberg*, Stephen J. Pennycook, and Sokrates T. Pantelides, "Explanation for the observed dearth of three-coordinated Al on γ-alumina surfaces," J. Am. Chem. Soc., 121, 10999 (1999).
  • Karl Sohlberg*, Stephen J. Pennycook, and Sokrates T. Pantelides, "Hydrogen and the structure of the transition aluminas," J. Am. Chem. Soc., 121, 7493 (1999).
  • Karl Sohlberg*, Bobby G. Sumpter, and Donald W. Noid, "Semiempirical study of a prototype rotaxane-based molecular shuttle," J. Molec. Struct. THEOCHEM, 491, 281 (1999).
  • Karl Sohlberg* and David R. Yarkony, "On the Strongly Bound B 3Π State of the CAr van der Waals Complex: Bonding and Predissociation," J. Chem. Phys., 111, 3070 (1999).
  • Karl Sohlberg*, "Mechanism of efficient V-V in collisions of N2+(ν > 0) with N2," Chem. Phys., 246, 307 (1999).
  • Dag Ekeberg, Einar Uggerud, Hung-Yu Lin, Karl Sohlberg, Henglong Chen, and Douglas P. Ridge*, "Dehydrogenation of Ethane by CpM+ (M = Fe, Co, Ni) in the Gas Phase. An FT-ICR-MS Study," Organometallics, 18, 40 (1999).
  • Karl Sohlberg*, Bobby G. Sumpter, Robert E. Tuzun, and Donald W. Noid, "Continuum methods of mechanics as a simplified approach to structural engineering of nanostructures," Nanotechnology, 9, 30 (1998).
  • Karl Sohlberg*, Robert E. Tuzun, Bobby G. Sumpter, and Donald W. Noid, "Full three-body primitive semiclassical treatment of H2+," Phys. Rev. A., 57, 906 (1998).
  • Robert E. Tuzun*, Karl Sohlberg, Donald W. Noid, and Bobby G. Sumpter, "Docking Envelopes for the Assembly of Molecular Bearings," Nanotechnology, 9, 37 (1998).
  • Karl Sohlberg* and David R. Yarkony, "On the Relation between Bonding and the Spin-orbit Interaction in BNe: The C2Δ and 14Π States," J. Phys. Chem., 101, 9520 (1997).
  • Karl Sohlberg* and David R. Yarkony, "On the Origin of the Heavy Atom Effect in the Fine Structure Splitting of the 1 2Π State of Alkali Metal 2P - Rare Gas van der Waals Molecules," J. Chem. Phys., 107, 7690 (1997).
  • Karl Sohlberg*, Robert E. Tuzun, Bobby G. Sumpter, and Donald W. Noid, "Application of Rigid Body Dynamics and Semiclassical Mechanics to Molecular Bearings," Nanotechnology, 8, 103 (1997).
  • Karl Sohlberg* and David R. Yarkony*, "New and unusual bonding in open-shell van der Waals molecules revealed by the heavy atom effect: The case of BAr," J. Phys. Chem., 101, 3166 (1997).
  • Karl Sohlberg and David R. Yarkony, "A Theoretical Investigation of the Spin-Orbit Induced Predissociation of BAr C2Δ," J. Chem. Phys., 106, 6607 (1997).
  • Karl Sohlberg, Scott Leary, Noel L. Owen*, and Boris Trofimov, "The Infrared Spectrum and Conformation of Acetyl Oxime Vinyl Ether," Vibrational Spectroscopy, 13, 227 (1997).
  • Karl Sohlberg* and Randall B. Shirts, "The Symmetry of Approximate Hamiltonians Generated in Birkhoff-Gustavson Normal Form," Phys. Rev. A. 54, 416 (1996).
  • Karl Sohlberg* and Krzysztof Szalewicz, "Dynamical Coupling of the Diatom Vibrational Motions in Collisions of N 2 with N2+," Chem. Phys., 206, 87 (1996).
  • Karl Sohlberg* and Bryon Tarbet, "Computational Prediction of Trends in the Selectivity of Macrocyclic Receptors for Anions," J. Inclusion Phenom., 23, 203 (1995).
  • Karl Sohlberg, Brian Baker, Scott Leary, Noel L. Owen*, Julio Facelli, and Boris Trofimov, "Infrared Spectrom of Divinyl Telluride and Theoretical Analysis of Divinyl VI Compounds," J. Molec. Struct., 354, 55 (1995).
  • Karl Sohlberg*, "Vibrational Frequencies for N4+," J. Molec. Struct. THEOCHEM, 339, 195 (1995).
  • Karl Sohlberg* and Randall B. Shirts, "Semiclassical Quantization of a Nonintegrable System: pushing the Fourier method into the chaotic regime," J. Chem. Phys., 101, 7763 (1994).
  • Karl Sohlberg* and Yibai Chen, "The Structure and Dynamics of the CS2 Molecular Ion," J. Chem. Phys., 101, 3831 (1994).
  • Stephen G. Anderson, Karl W. Sohlberg, Stephen L. Howard, Anil K. Shukla, and Jean H. Futrell*, "A High Transmission Hemispherical Energy Analyzer for Ion Spectrometry," J. Am. Soc. Mass Spectrom., 2, 506 (1991).
  • Karl Sohlberg*, Jean Futrell, and Krzysztof Szalewicz, "The Role of Symmetry in Collisions of N2 with N2+," J. Chem. Phys. 94, 6500 (1991).
  • Karl Sohlberg* and David Shreiner, "Using the Perturbed Harmonic Oscillator to Introduce Rayleigh - Schrödinger Perturbation Theory," Journal of Chemical Education, 68, 203 (1991).
  • Y. H. Pan, K. Sohlberg, and D. P. Ridge*, "Reactions of Co1-4+ and Co4(CO)n+ with Cyclohexane: C-H Activation as a Function of Cluster Size and Ligand Substitution," J. Am. Chem. Soc. 113, 2406 (1991).
  • Karl Sohlberg* and Krzysztof Szalewicz, "Fusion Rates for Deuterium in Titanium Clusters," Physics Letters A, 144, 365 (1990).
  • Anil K. Shukla, Kuangnan Qian, Stephen L. Howard, Stephen G. Anderson, Karl W. Sohlberg, and Jean H. Futrell*, "Collision - Induced Dissociation Reaction Dynamics of the Acetone Molecular Ion," International Journal of Mass Spectrometry and Ion Processes, 92, 147 (1989).
  • Anil K. Shukla, Stephen G. Anderson, Stephen L. Howard, Karl W. Sohlberg, and Jean H. Futrell*, "A Hybrid Tandem Supersonic Beam Mass Spectrometer for the Study of Collision - Induced Dissociation of Ions in the Energy Range < 1 to 3000 eV," International Journal of Mass Spectrometry and Ion Processes, 86, 61 (1988).

Proceedings (Denotes a formally edited full-length work.)

  • Karl Sohlberg and Shuping Zhuo, "First-Principles Studies of Complex Oxide Materials for Catalysis and Nanomaterials Applications," ICCE-14 fourteenth annual international conference on composites engineering, Ed. David Hui, Broomfield, CO July 2-9, 2006, p631-632.
  • Shuping Zhuo, Yiping Peng, Stephen Pennycook and Karl Sohlberg, "Atomic-scale study of the Rh/γ-alumina catalytic system," Annual APS March Meeting 2006, Baltimore, MD, K13.00008.
  • Ki-Ho Lee and Karl Sohlberg, "Semi-empirical Study of a Multi-associated Rotaxane," Annual APS March Meeting 2006, Baltimore, MD, A10.00009.
  • Karl Sohlberg and Ari Silver, "Semi-Classical Quantization of a [2] Rotaxane," Annual APS March Meeting 2006, Baltimore, MD, C1.00180.
  • Shuping Zhuo and Karl Sohlberg, "P-T phase diagram for Rh(III) oxides from first principles," Ninth National Symposium of Quantum Chemistry of China, Guilin, China, 8-12 October (2005).
  • M. Caldararu, K. Sohlberg, C. Hornoiu, C. Munteanu and M. Carata, "Hydrogen in γ-Al2O3 structure and its effect on surface behavior in conditions of catalysis," EFCAT-VII, Sofia, Bulgaria (2005).

3

  • Sanwu Wang, A.Y. Borisevich, S.N. Rashkeev, M.V. Glazoff, K. Sohlberg, S.J. Pennycook and S.T. Pantelides, "Atomic Scale Catalysis: Structure and Reactions of Chromium Oxide Species on Transition Aluminas," Annual APS March Meeting 2005, Los Angeles, California, L20.00006.
  • Shuping Zhuo and Karl Sohlberg, "P-T phase diagram for Rh(III) oxides from first principles," Annual APS March Meeting 2005, Los Angeles, California, C1.00096.
  • [] Shuping Zhuo and Karl Sohlberg, "The thermodynamic stability of three near-degenerate phases of platinum dioxide," Materials Research Society Proceedings: Solid-State Chemistry of Inorganic Materials V, FF7.8 (F2004).
  • Natalie Carroll and Karl Sohlberg, "Application of time-dependent quantum mechanics to electron transport in molecular junctions," Abstracts of papers of the American Chemical Society, 228: PHYS-342.
  • Shuping Zhuo and Karl Sohlberg, "First-principles studies of structures and phase transitions of platinum dioxides," Abstracts of papers of the American Chemical Society, 228: PHYS-366.
  • Ari B. Silver and Karl Sohlberg, "Conformational searching technique for low degree polymers," Abstracts of papers of the American Chemical Society, 228: COMP-166.
  • Xiange Zheng, Rebecca Orndorff, and Karl Sohlberg, "Modeling mechanical molecular nanodevices," Abstracts of papers of the American Chemical Society, 228: PHYS-383.
  • Xiange Zheng and Karl Sohlberg, "Modeling mechanical molecular nanodevices," Drexel Research and Venture Day 2004, #175P.
  • Shuping Zhou and Karl Sohlberg, "First-principles studies of structures and phase transitions of platinum dioxides," Drexel Research and Venture Day 2004, #127P.
  • Natalie Carroll, Karl Sohlberg, "Application of time-dependent quantum mechanics to electron transport through molecular junctions," Drexel Research and Venture Day 2004, #67C.
  • Ari B. Silver and Karl Sohlberg, "A novel conformational searching technique for low degree polymers," Drexel Research and Venture Day 2004, #52.
  • [] Christopher Y. Li, Kishore Tenneti, Surya Kalidindi, Antonios Zavaliangos, Yury Gogotsi, Karl Sohlberg and N John DiNardo, "DNET: The Drexel Nano Engineering Track," Materials Research Society Symposium Proceedings: Educating Tomorrow's Materials Scientists and Engineers, BB1.8 (2004).
  • S. N. Rashkeev, Sanwu Wang, A. Y. Borisevich, S. J. Pennycook, M. V. Glazoff, K. W. Sohlberg, S. T. Pantelides, "Stabilization of γ-alumina catalyst by adsorbed La atoms," Annual APS March Meeting 2004, Montreal Canada, Z21.008.
  • Albina Borisevich, Sergey Rashkeev, Sanwu Wang, Michael Glazoff, Karl Sohlberg, Stephen Pennycook, Sokrates Pantelides, "Effect of dopant distribution on aging of catalytic Cr-doped transition aluminas," Annual APS March Meeting 2004, Montreal Canada, Z21.007.
  • Natalie Carroll, Karl Sohlberg, "Application of time-dependent quantum mechanics to electron transport through molecular junctions," Annual APS March Meeting 2004, Montreal Canada, P37.014.
  • Karl Sohlberg, "Catalytic aluminas: insights from first-principles calculations" Annual APS March Meeting 2004, Montreal Canada, H5.001.
  • Xiange Zheng and Karl Sohlberg, "A Computational Procedure for Modeling Molecular Devices: Application to a [2]Catenane and a Quaterthiophene-substituted Azobenzene," Materials Research Society Abstracts: Atomic Scale Materials Design - Modeling and Simulation, KK8.8 (F2003).
  • [] Xiliang Nie and Karl Sohlberg, "The Influence of Surface Reconstruction and C-impurities on Photocatalytic Water Dissociation by TiO2," Materials Research Society Symposium Proceedings: Hydrogen Storage Materials, 801, BB6.6 (2003).
  • Xiliang Nie and Karl Sohlberg, "Ab initio exploration of the mechanism for photoelectrochemical splitting of water," Drexel Research Day 2003, #54.
  • A. B. Silver and K. Sohlberg, "Accelerating the development of molecular electronics with a novel conformational searching technique," Drexel Research Day 2003, #245.
  • L. M. Frankfort and K. Sohlberg, "A computational analysis of nanodevices based on host/guest interactions," Drexel Research Day 2003, #239.
  • N. Carroll and K. Sohlberg, "Theoretical investigations into the time dependence of electron transport in beta-carotene," Drexel Research Day 2003, #203.
  • X. Zheng and K. Sohlberg, 'Modeling of a rotaxane-based molecular device," Drexel Research Day 2003, #139.
  • N. Carroll, N. Matsunaga and K. Sohlberg, "Correlating substituent parameters to properties desirable for the fabrication of molecular electronic devices," Drexel Research Day 2003, #81.
  • S.N. Rashkeev, K. Sohlberg, M.V. Glazoff, J. Novak, S.J. Pennycook, S.T. Pantelides, "Transition metal atoms on different alumina phases: The role of subsurface sites on catalytic activity," Annual APS March Meeting 2003, Austin, TX, X25.002.

4

  • Sanwu Wang, Sergey N. Rashkeev, Karl Sohlberg, Sokrates T. Pantelides, "Atomic-scale mechanism of stabilization of catalytic La-doped γ-Al 2O3," Annual APS March Meeting 2003, Austin, TX, V25.007.
  • S. J. Pennycook, A. R. Lupini, P. D. Nellist, O. L. Krivanek, N. Dellby, J. R. McBride, S. J. Rosenthal, G. Duscher, M. Glasov, K. Sohlberg, S. Rashkeev and S. T. Pantelides, "Nanoscale Structure/Property Correlation Through Aberration-Corrected STM and Theory," Materials Research Society Symposium Proceedings: Spatially Resolved Characterization of local Phenomena in Materials and nanostructures, G1.1 (F2002).
  • [ S. N. Rashkeev, K. Sohlberg, M. V. Glasov, J. Novak, S. J. Pennycook and S. T. Pantelides, "Chromium and Lanthanum on Transition Alumina Surfaces: The role of bulk point-defect distributions on catalytic activity," Materials Research Society Symposium Proceedings: Structure-Property Relationships of oxide Surfaces and Interfaces II, Z2.7 (F2002).
  • Nikita Matsunaga and Karl Sohlberg, "Electronic structure of molecules relevant to molecular electronic devices," Materials Research Society Symposium Proceedings: Polymer/Metal Interfaces – Fundamentals, Properties, and Applications B9.28 (F2002).
  • [ Natalie Carroll and Karl Sohlberg, "Correlating substituent parameters to properties desirable for the fabrication of molecular electronic devices," Materials Research Society Symposium Proceedings: Polymer/Metal Interfaces – Fundamentals, Properties, and Applications B9.63 (F2002).
  • [ Laura Frankfort and Karl Sohlberg, "Semiempirical Study of a pH switchable [2] Rotaxane," Materials Research Society Symposium Proceedings: Nano- and Microelectricalmechanical Systems (NEMS and MEMS) and Molecular Machines 741, J7.4.1 (2003).
  • [] Xiange Zheng and Karl Sohlberg, "A Procedure for Modeling a Rotaxane-based Molecular Device," Materials Research Society Symposium Proceedings: Nano- and Microelectricalmechanical Systems (NEMS and MEMS) and Molecular Machiness J6.4 (F2002).
  • [] Karl Sohlberg and Shu-Hui Cai, "Bulk defects and the chemistry of complex metal oxides," ICCE/9 Ninth annual international conference on composites engineering, Ed. David Hui, San Diego, CA, 2002, page 731.
  • Natalie Carroll and Karl Sohlberg, "Correlation of substituent parameters to anionic stability,"35th ACS Mid Atlantic Regional Meeting, Fairfax, VA 2002, #28.
  • Laura M. Frankfort and Karl Sohlberg, "Semiempirical study of a pH-switchable [2]rotaxane," 35th ACS Mid Atlantic Regional Meeting, Fairfax, VA 2002, #44.
  • Laura M. Frankfort and Karl Sohlberg, "Semiempirical study of a pH-switchable [2]rotaxane," Drexel Research and Venture Day 2002, #239.
  • Natalie Carroll and Karl Sohlberg, "Correlation of substituent parameters to anionic stability," Drexel Research and Venture Day 2002, #141.
  • Ari B. Silver and Karl Sohlberg, "A novel conformational searching technique: application to electronic materials," Drexel Research and Venture Day 2002, #38.
  • Ari B. Silver and Karl Sohlberg, "A novel conformational searching technique: application to electronic materials," 13th Saint Joseph's University ΣΧ Student Research Symposium, 105 (2002).
  • Laura M. Frankfort and Karl Sohlberg, "Semiempirical study of a pH-switchable [2]rotaxane," 13th Saint Joseph's University ΣΧ Student Research Symposium, 31 (2002).
  • [] Shu-Hui Cai and Karl Sohlberg, "Migration of Aluminum Atoms in the Transformation of γ− to θ−Alumina," Materials Research Society Symposium Proceedings: Modeling and Numerical Simulation of Materials Behavior and Evolution, 731, W3.6 (2002).
  • Nikita Matsunaga and Karl Sohlberg, "Resonant Tunneling and the Substituent Effects for Molecules Exhibiting Negative Differential Resistance in Molecular Electronic Junctions," March meeting of the APS, Indianapolis, IN 2002, # M33.094.
  • Shuhui Cai, Karl Sohlberg, Sergey Rashkeev and Sokrates T. Pantelides, "Transformation of γ-alumina to θ-alumina," March meeting of the APS, Indianapolis, IN 2002, # H33.004.
  • [] Ari Silver and Karl Sohlberg, A Novel Conformational Searching Technique applied to small polymer units of 3-phenyl-1-ureidonitrile," Materials Research Society Symposium Proceedings: Organic Optoelectronic Materials, Processing, and Devices, 708 BB3.12 (2002).
  • [] Nikita Matsunaga and Karl Sohlberg, "Resonant Tunneling and the Substituent Effect on Negative Differential Resistance in a Molecular Junction," Materials Research Society Symposium Proceedings: Organic Optoelectronic Materials, Processing, and Devices, 708 BB3.7 (2002).
  • Nikita Matsunaga and Karl Sohlberg, "Resonant tunneling and the substituent effects for the molecules exhibiting negative differential resistence in molecular electronic devices," Abstracts of papers of the American Chemical Society, 222: 317-PHYS Part 2 AUG 2001.
  • [] Karl Sohlberg, Stephen J. Pennycook and Sokrates T. Pantelides, "Hydrogen in Catalytically Important Oxide Materials," ICCE/8 Eighth annual international conference on composites engineering, Ed. David Hui, Tenerife, Canary Islands, Spain, 2001, page 873.

5

  • Karl Sohlberg and Nikita Matsunaga, "Resonant tunneling and the substituent effect on negative differential resistance in molecular electronics," Drexel and MCPHU 3rd Research Day, #59.
  • Karl Sohlberg, Nikita Matsunaga, "Quantum tunneling double-barrier penetration and the substituent effect on non-linear I/V characteristics in a two-terminal molecular electronic device," Division of Computational Physics of the APS, Cambridge, MA 2001, # H4.004.
  • Karl Sohlberg, Nikita Matsunaga, "Resonant tunneling and the substituent effect on negative differential resistance in molecular junctions," March meeting of the APS, Seattle, WA 2001, # R40.154.
  • Alan Graves, Massimiliano Di Ventra, Karl Sohlberg, Sokrates T. Pantelides, "The mechanism of aspirin reactions in the human body," March meeting of the APS, Seattle, WA 2001, # J21.8.
  • Karl Sohlberg, Stephen Pennycook, and Sokrates Pantelides, "The role of hydrogen in catalytic materials," March meeting of the APS, Seattle, WA 2001, # G8.2.
  • M. Kim, G. Duscher, N. D. Browning, K. Sohlberg, S. T. Pantelides, S. J. Pennycook, "The origin of reduced critical currents at grain boundaries in YBCO," Materials Research Society Symposium Abstracts - Fall 2000, # II6.9.
  • Karl Sohlberg, Stephen J. Pennycook, and Sokrates T. Pantelides, "Tunable heterogeneous catalysis in cubic aluminas," Materials Research Society Symposium Abstracts - Fall 2000, # HH4.2.
  • Stephen J. Pennycook, Miyoung Kim, G. Duscher, Nigel D. Browning, Karl Sohlberg, Sokrates T. Pantelides, "The origin of electrical activity at grain boundaries in perovskites and related materials," Materials Research Society Symposium Abstracts - Fall 2000, # AA1.3.
  • Karl Sohlberg, Hongjun Gao, and Stephen J. Pennycook, "Mechanism of reversible conductance transitions in a crystalline thin film," Microscopy and Microanalysis, Proceedings 2000.
  • Karl Sohlberg and David R. Yarkony, "The role of the external heavy atom effect on the fine structure splitting in 2Π MgNe+," March meeting of the APS, Minneapolis - St. Paul, MN 2000, # S36.122.
  • Miyoung Kim, Nigel D. Browning, Stephen J. Pennycook, Karl Sohlberg, Sokrates T. Pantelides, "The origin of electrical barriers in SrTiO 3 grain boundaries," March meeting of the APS, Minneapolis - St. Paul, MN 2000, # P19.11.
  • Karl Sohlberg, "Hydrogen and its Role in Catalytic Aluminas," March meeting of the APS, Minneapolis - St. Paul, MN 2000, # C9.03.
  • Hongjun Gao, Karl Sohlberg, Z. Q. Xue, H. Y. Chen, L. P. Ma, S. J. Pang, Stephen J. Pennycook, "The mechanism of reversible conductance transitions induced in nanometer-scale regions of a crystalline thin-film," March meeting of the APS, Minneapolis - St. Paul, MN 2000, # C21.07.
  • Karl Sohlberg, Stephen J. Pennycook and Sokrates T. Pantelides, "Theory of hydrogen in γ-alumina: structure, mobility and consequences, 40th Sanibel Symposium, St. Augustine, FL, Feb. 2000.
  • [] Karl Sohlberg, Sokrates T. Pantelides, and Stephen J. Pennycook, "Theoretical Explanation of Pt Trimers Observed by Z-Contrast STEM," Materials Research Society Symposium Proceedings: Advances in Materials Problem Solving with the Electron Microscope, 589, 241 (2001).
  • Karl Sohlberg, Stephen J. Pennycook, and Sokrates T. Pantelides, "The Remarkable Structure and Properties of γ-alumina," Materials Research Society Symposium Abstracts - Fall 1999, # D1.7.
  • [] M. Kim, N. D. Browning, S. J. Pennycook, K. Sohlberg, and Sokrates T. Pantelides, "Ab-initio Calculations on Grain Boundaries in SrTiO3," Materials Research Society Symposium Proceedings: Interfacial Engineering for Optimized Properties II, 586, 37 (2000).
  • Karl Sohlberg, Stephen J. Pennycook, and Sokrates T. Pantelides, "Hydrogen and the structure of gamma alumina," MSI case study, Ed. Katriona Knapman, http://www.accelrys.com/cases/ornl.html"
  • M. Kim, N. D. Browning, S. J. Pennycook, K. Sohlberg, and Sokrates T. Pantelides, "The origin of electrical activity at grain boundaries in strontium titanate," 66th Annual Meeting of the Southeastern Section of the American Physical Society, Chapel Hill, NC 1999, # EC.12.
  • Alan P. Graves, Karl Sohlberg, and Sokrates T. Pantelides, "Calculations of aspirin reaction mechanisms in the human body," 66th Annual Meeting of the Southeastern Section of the American Physical Society, Chapel Hill, NC 1999, # LD.09.
  • Hongjun Gao, Karl Sohlberg, and Stephen J. Pennycook, "Mechanism of reversible conductance transitions in a crystalline thin-film," 66th Annual Meeting of the Southeastern Section of the American Physical Society, Chapel Hill, NC 1999, # AE.08.
  • Karl Sohlberg, Sokrates T. Pantelides, and Stephen J. Pennycook, "The structure of ultradispersed Pt on γ-alumina," 66th Annual Meeting of the Southeastern Section of the American Physical Society, Chapel Hill, NC 1999, # AE.10.
  • [] M. Kim, N. D. Browning, S. J. Pennycook, K. Sohlberg, and Sokrates T. Pantelides, "The origin of electrical activity at grain boundaries in perovskites," Microscopy and Microanalysis, Proceedings 1999, 5(2), 110 (1999), #59.

6

  • [] S. J. Pennycook, M. Kim, N. D. Browning, K. Sohlberg, R. Buczko, and S. T. Pantelides, "Probing the origin of interfacial properties by scanning tunneling electron microscopy," Scanning, 21, 92 (1999).
  • Karl Sohlberg, Stephen J. Pennycook, and Sokrates T. Pantelides, "Catalytic aluminas - a 'reactive sponge'," Centennial meeting of the APS, Atlanta, GA 1999, # OC07.02. p. 1029.
  • Karl Sohlberg, "Efficient multi-quantum V-V in collisions of N 2+(ν > 0) with N2," Annual meeting of the APS-DAMOP, Atlanta, GA 1999, # PP01.01. p. 1098.
  • [] Karl Sohlberg, Stephen J. Pennycook, and Sokrates T. Pantelides, "The Role of Hydrogen in the Structure of γ-alumina," Materials Research Society Symposium Proceedings: Advanced Catalytic Materials-1998, 549, 165 (1999).
  • [] Karl Sohlberg, Sokrates T. Pantelides, and Stephen J. Pennycook, "Theory of the Complex Structure of Alumina Phases," Condensed Matter Theories Vol. 14, Ed. David Ernst, (Nova Science Publishers, 2000).
  • Karl Sohlberg and David R. Yarkony, "Bonding in the B 3Π state of CAr," Abstracts of the Annual meeting of the APS-DAMOP, Sante Fe, NM, (1998) #DP 62, p. 1271.
  • Karl Sohlberg, Robert E. Tuzun, Bobby G. Sumpter, and Donald W. Noid, "Quaternion Dynamics for Dynamical Simulations in Computational Nanotechnology," Fifth Foresight Conference on Molecular Nanotechnology, Palo Alto, CA (1997). http://www.foresight.org/Conferences/MNT05/Abstracts/Sohlabst.html
  • [] Karl Sohlberg, Robert E. Tuzun, Bobby G. Sumpter, and Donald W. Noid, "Computational Nanotechnology Using Quaternion Dynamics," in; Molecular Nanotechnology: Biological Approaches and Novel Applications, Edited by: S. A. Minden, (IBC Library Series, Southborough, MA, 1997, p. 5.2.1.
  • S. P. Leary, K. Sohlberg, and N. L. Owen, "Infrared Spectrum and Conformation of Divinyl Telluride," Abstracts, 50th NORM, 12th Rocky Mountain Regional Meeting, A.C.S. - Park City, UT, (1995) #156.
  • Karl Sohlberg and Bryon J. Tarbet, "Computational Prediction of Trends in the Selectivity of Macrocyclic Receptors for Anions," Abstracts, 50th NORM, 12th Rocky Mountain Regional Meeting, A.C.S. - Park City, UT, (1995) #193.
  • Karl Sohlberg and Randall B. Shirts, "Semiclassical Quantization of a Nonintegrable System: pushing the Fourier method into the chaotic regime," Abstracts, 207th A.C.S. National Meeting - San Diego. (1994) #329.
  • Karl Sohlberg and Krzysztof Szalewicz, "Collisions of N2 with N2+," 1991 Conference on the Dynamics of Molecular Collisions, James M. Farrar, Chairman. (1991) p. RT22.
  • Henglong Chen, Hung-Yu Lin, Karl Sohlberg, and Douglas P. Ridge, "Dehydrogenation of Ethane by CpM+ (M=Fe, Co, and Ni): An FTICR Study," The 39th ASMS Conference on Mass Spectrometry and Allied Topics, (1991) p. 1596.
  • Y. H. Pan, K. Sohlberg, Y. Lin, and D. P. Ridge, "Reactions of Small Metal Clusters with Cyclohexane: Rate Constants and Frontier Orbital Theory," The 38th ASMS Conference on Mass Spectrometry and Allied Topics, (1990) p. 1531.
  • [] D. Ridge and K. Sohlberg, "Vibrational Excitation in Collisions of Symmetric Diatoms," Fundamentals of Gas Phase Ion Chemistry, Keith R. Jennings, Editor. NATO ASI Series, 347, (1990) p. 201.
  • [] Y. H. Pan, K. Sohlberg, and D. P. Ridge, "Reactivity of Small Ionic Clusters of Transition Metals with Cyclohexane: Frontier Orbital Theory," Fundamentals of Gas Phase Ion Chemistry, Keith R. Jennings, Editor. NATO ASI Series, 347, (1990) p. 152.
  • [] Stephen Anderson, Anil Shukla, Thomas Lehman, Karl Sohlberg, Stephen Howard, Kuangan Qian, and Jean Futrell, "Dynamics of Collision - Induced Dissociation Reactions of Small Polyatomic Ions as a Function of Collision Energy," SASP - Symposium on Atomic and Surface Physics, A. Pesnelle et al. Editors, (1988) p. 103.

Invited Oral Presentations

  • "First-principles studies of complex oxide materials for catalysis and nanomaterials applications," 14th International Conference on Composites Engineering, Boulder, CO, July 2006.
  • "How will tomorrow's machines be engineered? Inventing tools to design molecular devices," Department of Chemistry, St. Joseph's University, 22 March 2006.
  • "How will tomorrow's machines be engineered? Inventing tools to design molecular devices," Science on Saturday lecture series, Princeton Plasma Physics Laboratory, 28 Jan. 2006.
  • "Complex catalytic oxides: insights from first-principles calculations," DuPont I&CT Computational Chemistry & Nanotechnology Seminar Series, 29 April 2005.
  • "Design engineering tools for molecular gizmos," Department of Physics, Univ. or Delaware, 14 April 2005.
  • "Complex catalytic materials (mostly aluminas): insights from first-principles calculations," VINSE Colloquia, Vanderbilt University, 14 April 2004.
  • "Catalytic aluminas: insights from first-principles calculations" The American Physical Society, March 2004 Meeting, Montreal, Canada, March 23, 2004.

7

  • "Design engineering tools for molecular gizmos," Department of Chemistry, Temple University, 5 Feb. 2004.
  • "Good old-fashioned nanotechnology and hot new nanotechnology: two projects in computational materials chemistry", Department of Materials Science and Engineering, Drexel University, April 8, 2003.
  • "Design tools for molecular devices", DuPont Young Professor award lecture, DuPont CR&D, Dec. 13, 2002.
  • "Bulk defects and the chemistry of complex metal oxides," Ninth annual international conference on composites engineering, San Diego, CA, July 2, 2002.
  • "Pushing electronic devices to molecular size: Why chemists need to do physics," Department of Physics, Drexel University, February 7, 2002.
  • "Pushing electronic devices to molecular size: Why chemistry matters," Department of Chemistry, University of Pennsylvania, October 18, 2001.
  • "Breathing water and eating aluminum: The unusual chemistry of catalytic aluminas," Department of Chemistry, Shippensburg University of Pennsylvania, October 12, 2001.
  • "Breathing water and eating aluminum: The unusual chemistry of catalytic aluminas," Department of Chemistry, Lincoln University, September 24, 2001.
  • "Hydrogen in Catalytically Important Oxide Materials," Accelrys seminar series, Chicago, IL, Aug. 21, 2001.
  • "Hydrogen in Catalytically Important Oxide Materials," Eighth International Conference on Composites Engineering, Tenerife, Spain, Aug. 8, 2001.
  • "Breathing water and eating aluminum: The unusual surface chemistry of cubic aluminas," University of Pennsylvania, Laboratory for the Research on the Structure of Materials, Complex Oxides Group. April 27, 2001.
  • "Hydrogen and its Role in Catalytic Aluminas," MSI Materials Science Seminar Series, Atlanta, GA, May 18, 2000.
  • "What is this business about about the entire contents of the Library of Congress on a single CD? (and when can I get one?)," Solid State Division luncheon seminar, Oak Ridge National Laboratory, May 16, 2000.
  • "Hydrogen and its Role in Catalytic Aluminas," The American Physical Society, March 2000 Meeting, Minneapolis, MN, March 20, 2000.
  • "Breathing water and eating aluminum: The unusual chemistry of catalytic aluminas," Department of Materials Science and Engineering, The Ohio State University, Columbus, OH, March 8, 2000.
  • "The remarkable structure and properties of γ-alumina," 1999 Materials Research Society Fall Meeting, Symp. D, New Advances in Materials Prediction, Nov. 30, 1999.
  • "How γ-alumina surfaces breathe water and eat aluminum," Modeling and Simulation Chapter, and Inorganic Chapter, Minnesota Mining and Manufacturing, August 20, 1999.
  • "How γ-alumina surfaces breathe water and eat aluminum," Department of Chemistry, The Johns Hopkins University, Baltimore, MD, (as an Invited Senior Scientist with D. R. Yarkony, August 4-6, 1999.)
  • "The Unusual Chemistry of Catalytic Alumina Surfaces," 1999 MSI Materials Science User-Group Meeting, University of Kentucky, Lexington, June 11, 1999.
  • "Understanding the chemical structure and properties of alumina based catalysts through synergism between theory and experiment," International Conference on Rational Approaches to New Materials Design & Synthesis, Philadelphia, PA, May 21, 1999.
  • "A computational investigation of unusual chemistry of catalytic aluminas," Ninth Conference on Computational Research on Materials, Lakeview Resort and Conference Center, Morgantown, WV, May 20, 1999.
  • "A 'Reactive Sponge;' Consequences of Stealth Hydrogen in γ-alumina," Department of Chemistry, Drexel University, April 30, 1999.
  • "Stealth Protons in γ-alumina may Surreptitiously Assist Catalysis by Acting Like Apes." Department of Chemistry, Idaho State University, Jan. 22, 1999.
  • "Stealth Protons in γ-alumina may Surreptitiously Assist Catalysis." Department of Chemistry, Long Island University, Oct. 22, 1998.
  • "γ-alumina and Stealth Protons," Solid State Division luncheon seminar, Oak Ridge National Laboratory, Aug. 11, 1998.
  • "Theory of the Complex Structure of Alumina Phases," MSI Materials Users Group, Atlanta GA, July 22, 1998.
  • "Theory of the Complex Structure of Alumina Phases," 22nd International Workshop on Condensed Matter Theories, Nashville TN, June 5, 1998.
  • "A Symmetry 'Correct' Approximate Hamiltonian for the Hènon-Heiles System," Weapons Technology Directorate, Army Research Laboratory, May 23, 1996.
  • "A Symmetry 'Correct' Approximate Hamiltonian for the Hènon-Heiles System," Polymer group, Chemical and Analytical Sciences Division, Oak Ridge National Laboratory, April 19, 1996.
  • "Preserving the Symmetry in Approximate Hamiltonians from the Birkhoff-Gustavson Normal Form Procedure," Theoretical Physics group, Department of Physics, Brigham Young University, January 23, 1996.

8

  • "Classical-Quantum Correspondence in Molecular Collisions," Department of Chemistry, Utah State University, May 9, 1994.
  • "Classical-Quantum Correspondence in Molecular Collisions," Theoretical Physics group, Department of Physics, Brigham Young University, November 2, 1993.
  • "Collisions of N2 with N2+," Renaissance group, Department of Chemistry, Brigham Young University, October 22, 1992.