Forskarpresentation
Håkan Hugosson
Universitetslektor, docent
Forskningsämne: Fysik
E-post: hakan.hugosson@hig.se
Telefon: 026-64 82 78
AKTUELL FORSKNING
Moderna elektronstrukturs-beräkningar tar fram elektronernas kvantmekaniska banor runt atomerna och är grunden för komplexa datorsimuleringar med vars hjälp man teoretiskt kan bestämma egenskaper hos material och molekyler. Här används denna sorts beräkningar, som görs på massivt parallella datorer vid nationella och internationella superdatorcenter, till att finna sätt att förbättra egenskaperna hos s.k. termoelektriska polymerer, en sorts material som omvandlar värmeskillnader till den elektricitet vi behöver för en omställning till mer hållbar energiframställning.
LÄS MER OM
Artiklar
Vetenskapliga artiklar, refereegranskade
Råsander, M., Hugosson, H. & Delin, A. (2018). Density functional study of carbon vacancies in titanium carbide. Journal of Physics : Condensed Matter, 30 (1). 10.1088/1361-648X/aa9979
[Mer information]
Elgammal, K., Hugosson, H., Smith, A., Råsander, M., Bergqvist, L. & Delin, A. (2017). Density functional calculations of graphene-based humidity and carbon dioxide sensors: effect of silica and sapphire substrates. Surface Science, 663, 23-30. 10.1016/j.susc.2017.04.009
[Mer information]
Mirsakiyeva, A., Hugosson, H., Crispin, X. & Delin, A. (2017). Quantum Molecular Dynamical Calculations of PEDOT 12-Oligomer and its Selenium and Tellurium Derivatives. Journal of Electronic Materials, 46 (5), 3071-3075. 10.1007/s11664-016-5161-6
[Mer information]
Mirsakiyeva, A., Hugosson, H., Linares, M. & Delin, A. (2017). Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives : Density functional calculations. Journal of Chemical Physics, 147 (13). 10.1063/1.4998509
[Mer information]
Mirsakiyeva, A., Botkina, D., Elgammal, K., Ten, A., Hugosson, H., Delin, A. & Yu, V. (2016). Experimental and density functional theory studies of some novel piperidine-containing acetylene glycols. ARKIVOC, 86-99. 10.3998/ark.5550190.p009.452
[Mer information]
Smith, A., Elgammal, K., Niklaus, F., Delin, A., Fischer, A., Vaziri, S., Forsberg, F., Råsander, M., Hugosson, H., Bergqvist, L., Schröder, S., Kataria, S., Östling, M. & Lemme, M. (2015). Resistive graphene humidity sensors with rapid and direct electrical readout. Nanoscale, 7 (45), 19099-19109. 10.1039/c5nr06038a
[Mer information]
Hugosson, H., Cao, W., Seetharaman, S. & Delin, A. (2013). Sulfur- and Oxygen-Induced Alterations of the Iron (001) Surface Magnetism and Work Function: A Theoretical Study. The Journal of Physical Chemistry C, 117 (12), 6161-6171. 10.1021/jp3102496
[Mer information]
de Almeida, K., Murugan, N., Rinkevicius, Z., Hugosson, H., Vahtras, O., Ågren, H. & Cesar, A. (2009). Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu(ii) aqua complexes. Physical Chemistry, Chemical Physics - PCCP, 11 (3), 508-519. 10.1039/b806423g
[Mer information]
Mattesini, M., Ahuja, R., Sa, L., Hugosson, H., Johansson, B. & Eriksson, O. (2009). Electronic structure and optical properties of solid C60. Physica. B, Condensed matter, 404 (12-13), 1776-1780. 10.1016/j.physb.2009.02.030
[Mer information]
Murugan, N. & Hugosson, H. (2009). Solvent Dependence of Conformational Distribution, Molecular Geometry, and Electronic Structure in Adenosine. Journal of Physical Chemistry B, 113 (4), 1012-1021. 10.1021/jp803058g
[Mer information]
Murugan, N. & Hugosson, H. (2008). Investigations into conformational transitions and solvation structure of a 7-piperidino-5,9-methanobenzo[8] annulene in water. Physical Chemistry, Chemical Physics - PCCP, 10 (40), 6135-6135. 10.1039/b805505j
[Mer information]
Schyman, P., Laaksonen, A. & Hugosson, H. (2008). Phosphodiester bond rupture in 5′ and 3′ cytosine monophosphate in aqueous environment and the effect of low-energy electron attachment: A Car–Parrinello QM/MM molecular dynamics study. Chemical Physics Letters, 462 (4-6), 289-294. 10.1016/j.cplett.2008.07.106
[Mer information]
Murugan, N., Hugosson, H. & Ågren, H. (2008). Solvent Dependence on Conformational Transition, Dipole Moment, and Molecular Geometry of 1,2-Dichloroethane: Insight from Car−Parrinello Molecular Dynamics Calculations. Journal of Physical Chemistry B, 112 (47), 14673-14677. 10.1021/jp8075029
[Mer information]
Maurer, P., Laio, A., Hugosson, H., Colombo, M. & Rothlisberger, U. (2007). Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching. Journal of Chemical Theory and Computation, 3 (2), 628-639. 10.1021/ct600284f
[Mer information]
de Almeida, K., Rinkevicius, Z., Hugosson, H., Ferreira, A. & Ågren, H. (2007). Modeling of EPR parameters of copper(II) aqua complexes. Chemical Physics, 332 (2-3), 176-187. 10.1016/j.chemphys.2006.11.015
[Mer information]
Hugosson, H., Laio, A., Maurer, P. & Rothlisberger, U. (2006). A comparative theoretical study of dipeptide solvation in water. Journal of Computational Chemistry, 27 (5), 672-684. 10.1002/jcc.20360
[Mer information]
Joelsson, T., Hultman, L., Hugosson, H. & Molina-Aldareguia, J. (2005). Phase stability tuning in the NbxZr1−xN thin-film system for large stacking fault density and enhanced mechanical strength. Applied Physics Letters, 86 (13). 10.1063/1.1884743
[Mer information]
Hugosson, H., Eriksson, O., Jansson, U. & Abrikosov, I. (2005). Surface segregation of transition metal impurities on the TiC(100) surface. Surface Science, 585 (1-2), 101-107. 10.1016/j.susc.2005.04.010
[Mer information]
Hugosson, H., Eriksson, O., Jansson, U., Ruban, A., Souvatzis, P. & Abrikosov, I. (2004). Surface energies and work functions of the transition metal carbides. Surface Science, 557 (1-3), 243-254. 10.1016/j.susc.2004.03.050
[Mer information]
Hugosson, H. & Engqvist, H. (2003). The connection between the electronic structure and the properties of binderless tungsten carbides. International journal of refractory metals & hard materials, 21 (1-2), 55-61. 10.1016/s0263-4368(03)00012-x
[Mer information]
Hugosson, H., Högberg, H., Algren, M., Rodmar, M. & Selinder, T. (2003). Theory of the effects of substitutions on the phase stabilities of Ti1−xAlxN. Journal of Applied Physics, 93 (8), 4505-4511. 10.1063/1.1557779
[Mer information]
Korzhavyi, P., Pourovskii, L., Hugosson, H., Ruban, A. & Johansson, B. (2002). <em>Ab Initio </em>Study of Phase Equilibria in TiC<sub><em>x</em></sub><em></em><em></em>. Physical Review Letters, 88 (1), 015505-1-01505-4. 10.1103/PhysRevLett.88.015505
[Mer information]
Hugosson, H., Grechnev, G., Ahuja, R., Helmersson, U., Sa, L. & Eriksson, O. (2002). Stabilization of potential superhard RuO2 phases: A theoretical study. Physical Review B Condensed Matter, 66 (17). 10.1103/physrevb.66.174111
[Mer information]
Hugosson, H., Eriksson, O., Jansson, U. & Johansson, B. (2001). Phase stabilities and homogeneity ranges in 4d-transition-metal carbides: A theoretical study. Physical Review B Condensed Matter, 63 (13). 10.1103/physrevb.63.134108
[Mer information]
Hugosson, H., Korzhavyi, P., Jansson, U., Johansson, B. & Eriksson, O. (2001). Phase stabilities and structural relaxations in substoichiometric TiC1−x. Physical Review B Condensed Matter, 63 (16). 10.1103/physrevb.63.165116
[Mer information]
Hugosson, H., Jansson, U., Johansson, B. & Eriksson, O. (2001). Phase stability diagrams of transition metal carbides, a theoretical study. Chemical Physics Letters, 333 (6), 444-450. 10.1016/s0009-2614(00)01414-7
[Mer information]
Hugosson, H., Jansson, U., Johansson, B. & Eriksson, O. (2001). Restricting Dislocation Movement in Transition Metal Carbides by Phase Stability Tuning. Science, 293 (5539), 2434-2437. 10.1126/science.1060512
[Mer information]
Lu, J., Hugosson, H., Eriksson, O., Nordström, L. & Jansson, U. (2000). Chemical vapour deposition of molybdenum carbides: aspects of phase stability. Thin Solid Films, 370 (1-2), 203-212. 10.1016/s0040-6090(00)00750-1
[Mer information]
Grechnev, G., Hugosson, H., Ahuja, R. & Eriksson, O. (2000). Structural Evolution and Hardness of Transition Metal Dioxides at High Pressure. High Pressure Physics and Technology, 10 (38).
[Mer information]
Hugosson, H., Nordström, L., Jansson, U., Johansson, B. & Eriksson, O. (1999). Theoretical studies of substitutional impurities in molybdenum carbide. Physical Review B Condensed Matter, 60 (22), 15123-15130. 10.1103/PhysRevB.60.15123
[Mer information]
Hugosson, H., Eriksson, O., Nordström, L., Jansson, U., Fast, L., Delin, A., Wills, J. & Johansson, B. (1999). Theory of phase stabilities and bonding mechanisms in stoichiometric and substoichiometric molybdenum carbide. Journal of Applied Physics, 86 (7), 3758-3767. 10.1063/1.371284
[Mer information]
Kapitel i böcker
Hugosson, H. & Ågren, H. (2009). Quantum Mechanical / Molecular Mechanical Modeling of Biological Systems. Multiscale Modeling and Simulation in Science. Springer. S. 291-294.
[Mer information]
Hugosson, H. (2000). Theoretical Studies of Vacancies and Impurities in Molybdenum. Frontiers in Interdisciplinary Physics. IAPS Press.
[Mer information]
Konferensbidrag
Mirsakiyeva, A., Delin, A. & Hugosson, H. (2015). Quantum Molecular Dynamics Studies of Thermoelectric Polymer Systems. .
[Mer information]
Hugosson, H., Johansson, B. & Eriksson, O. (1999). Theoretical Studies of Sub-Stoichiometric MoC(1-x). Proceedings of the International Conference on Solid-Solid Phase Transformations '99.
[Mer information]
Patent
Hugosson, H. (2000). A surface coating. .
[Mer information]