# Presentations **2014** 1. **Ab-initio quantum simulations of complex photocatalytic reactions - E. Kaxiras,** D. Vinichenko, G. Kolesov, G. Tritsaris, COST – Conference: Fundamental Problems in Quantum Physics, March 23-27 2014, Weizmann Institute, Israel. [\[pdf\]](/file_url/193) 2. **Can a computer save you from Heat attack? - E. Kaxiras,** School of Engineering and Applied Sciences - Overseers Meeting, 9 February 2014, Harvard University. [\[pdf\]](/file_url/194) 3. **Efficient determination of soft spots in amorphous solids only using local structural information - E.D. Cubuk,** S. Schoenholz, J. Rieser, B. Malone, J. Rottler, D. Durian, A. J. Liu, E. Kaxira, March Meeting of American Physical Society, 3-7 March 2014, CO. [\[pdf\]](/file_url/195) 4. **A neural network representation of the potential energy surface in Si- and Si-Li systems, B. Malone,** E.D. Cubuk, E. Kaxiras, March Meeting of American Physical Society, 3-7 March 2014, CO. [\[pdf\]](/file_url/196) 5. **Ab‐inito calculations of optical excitations in solids and molecules, E. Kaxiras,** D. Vinichenko, G. Kolesov, G. Tritsaris, Symposium on Physics of Complex Materials – in Honor of Prof. Shi-­‐Yu Wu April 18, 2014, University of Louisville, KY. [\[pdf\]](/file_url/197) 6. **Multiscale Simulations of Materials: Exploring New Physics and Applications, E. Kaxiras,** G. Kolesov, D. Vinichenko, G. Tritsaris, W. Wang, J. Cheng, H. Mosallaei, ICTP-ECAR Inaugural Symposium – May 5-7, 2014, Izmir, Turkey. [\[pdf\]](/file_url/198) 7. **Ab‐inito studies of optical excitations in solids and molecules, E. Kaxiras,** G. Kolesov**,** D. Vinichenko, G. Tritsaris, W. Wang, J. Cheng, H. Mosallaei, Physics Colloquium, Sabanci University – May 8, 2014, Istanbul, Turkey. [\[pdf\]](/file_url/199) 8. **Ab‐inito studies of optical excitations in solids and molecules, E. Kaxiras,** Thomas Young Center Lecture, University College London - July 3, 2014, London, England. [\[pdf\]](/file_url/200) 9. **Electronic and optical properties of functionalized graphene and 2D layered materials, E. Kaxiras,** W. L. Wang, B. Malone, G. Tritsaris, E. Santos, 11th International Conference on Nanosciences & Nanotechnologies (NANO14), 8-11 July 2014, Thessaloniki, Greece. [\[pdf\]](/file_url/201) 10. **Overview of Integrated Mesoscale Architectures for Sustainable Catalysis Energy Frontiers Research Center, E. Kaxiras,** Harvard University Center for the Environment Graduate Seminar, 3 October, 2014, Harvard University. [\[pdf\]](/file_url/202) 11. **Using Computational Science to Address Key Challenges (from fundamental physics to real-world problems), E. Kaxiras,** Nanoresearch: Swiss and American perspectives on academic-industrial collaboration, Swissnex Boston, 2 December 2014. [\[pdf\]](/file_url/203) **\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_** **2013** 1. **Quasiparticle band structures and interface physics of SnS and GeS** - **Brad Malone** and E.Kaxiras, Contributed talk, March Meeting of the American Physical Society, 18-22 March 2013, Baltimore, MD. [\[pdf\]](/file_url/167) 2. **Multiscale modeling of 2D nanostructures for electronic and energy-related applications, E. Kaxiras**, **Invited talk**, March Meeting of the American Physical Society, 18-22 March 2013, Baltimore, MD. [\[pdf\]](/file_url/168) 3. **Tuning the Electronic and Chemical Properties of Monolayer MoS2 Adsorbed on Transition Metal Substrates**, **Wei Chen**, E.J.G. Santos, W.G. Zhu, E. Kaxiras, Z.Y. Zhang, Contributed talk, March Meeting of the American Physical Society, 18-22 March 2013, Baltimore, MD. [\[pdf\]](/file_url/169) 4. **Electric field dependence of the effective dielectric constant in graphene materials, Elton J.G. Santos** and E. Kaxiras, Contributed talk, March Meeting of the American Physical Society, 18-22 March 2013, Baltimore, MD. [\[pdf\]](/file_url/170) 5. ***Theoretical and experimental studies of the properties of nanostructured graphene***, **E. Kaxiras,** W.L. Wang, O. Yazyev, E.J.G. Santos, **Invited talk,** BACON Day 2013, June 19, 2013, Boston University, Boston, MA. [\[pdf\]](/file_url/171) 6. ***Theoretical and experimental studies of electronic properties of nanostructured graphene and related layered materials,*** **E. Kaxiras, Invited Talk,** 10th International Conference on Nanosciences & Nanotechnologies (NANO13), 9-12 July 2013, Thessaloniki, Greece. [\[pdf\]](/file_url/172) 7. ***Predicting and Interpreting Complex Phenomena through Multiscale Modeling,*** **E. Kaxiras, Invited talk,** 1st Hellenic Forum for Science Technology and Innovation National Center for Scientific Research – Demokritos, July 17-19, 2013, Athens, Greece.[\[pdf\]](/file_url/173) 8. ***Computational Investigation of Complex Biomolecular Units,*** **E. Kaxiras, Invited talk,** 3rd European PhD Summer School and Workshop on “Mathematical Modeling of Complex Systems”, 15 – 26 July, 2013, University of Crete, Heraklion, Greece.[\[pdf\]](/file_url/174) 9. ***Multiscale Hemodynamics: Using Computation to Diagnose and Predict Heart Disease,*** IACS Seminar, SEAS, Harvard University, September 13, 2013. [\[pdf\]](/file_url/175) 10. ***Modeling of transfer rates in hybrid and organic photovoltaic devices,*** **E. Kaxiras, Invited talk,** IPAM – UCLA, Program on Solar Cells, 23-27 September 2013, Los Angeles, CA. [\[pdf\]](/file_url/176) 11. ***Simulations of real complex systems: computational science comes of age,*** **E. Kaxiras, Invited talk,** Penn Institute for Computational Science, Inaugural Symposium, University of Pennsylvania, 10 October 2013, Philadelphia, PA. [\[pdf\]](/file_url/177) 12. ***Real-time simulation of water splitting on rutile TiO2(110) by photo-generated hole,*** **D. Vinichenko**, G. A. Tritsaris, E. Kaxiras, Contributed talk, Fall Meeting of the Materials Science Society 1-6 December 2013, Boston, MA. [\[pdf\]](/file_url/180) 13. ***Electron-Hole Separation with Dual Electron/Hole Acceptors for Organic Photovoltaic Applications,*** **W. L. Wang**, G. A. Tritsaris, E. J. G. Santos, and E. Kaxiras, Contributed talk, Fall Meeting of the Materials Science Society 1-6 December 2013, Boston, MA.[\[pdf\]](/file_url/178) **\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_** **2012** 1. **Optical and elastic properties of diamond-like carbon with metallic inclusions: a theoretical study** *-* Contributed talk at Symposium NN: Structure-Property Relations in Amorphous Solids, Fall Meeting of the Materials Science Society, 25-30 November 2012, Boston, MA. [\[pdf\]](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/medlc-mrs2012.pdf "medlc-mrs2012.pdf") 2. **Magnetoelectric coupling, screening and electronic states in graphene- and molybdene-based layered nanostructures** *-* Plenary talk at 9th International Conference on Nanosciences & Nanotechnologies (NANO12), 3-6 July 2012, Thessaloniki, Greece. [\[pdf\]](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nano-2012-jul-thessaloniki.pdf "nano-2012-jul-thessaloniki.pdf") 3. **First-principles calculations of electron and hole transfer rates in organic and hybrid photovoltaic devices** - Plenary talk at 5th International Symposium on Flexible Organic Electronics (ISFOE12) 2-5 July 2012, Thessaloniki, Greece. [\[pdf\]](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/isfoe-2012-jul-thessaloniki.pdf "isfoe-2012-jul-thessaloniki.pdf") 4. **Practices and Perils in Multiphysics Simulations** *-* Invited talk at Spring Research Conference: Enabling the Interface between Statistics and Engineering, 13-15 June 2012, Harvard University, Cambridge, MA. [\[pdf\]](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/src-stats-harvard-june2012.pdf "src-stats-harvard-june2012.pdf") 5. **Multiscale Modeling of Structural and Electronic Properties of DNA** *-* Invited talk at Symposium J: DNA Directed Programmable Self-Assembly of Nanoparticles into Meta Materials for Energy and other Applications, European Materials Research Society Meeting, 14-17 May 2012, Strasbourg, France. [\[pdf\]](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/emrs_jun2012.pdf "emrs_jun2012.pdf") 6. **Challenges for Computational Sciences** *-* Invited talk at National Cancer Institute Workshop on “Integrating the Physical Sciences Perspective to Open a New Frontier in Oncology”, 6-8 February 2012, Bethesda, MD. [ \[pdf\]](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nci_feb2012.pdf "nci_feb2012.pdf") 7. **First-principles investigations of charge carrier dynamics in nanostructured hybrid photovoltaics** *-* Invited talk at NNIN/C Conference ENCON: Synergy Between Experiment and Computation in Energy: Looking to 2030, 11-13 January 2012, Cambridge, MA.[ \[pdf\]](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nnin-jan112012.pdf "nnin-jan112012.pdf") \_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_\_ --- Attachments- [ picture\_as\_pdf nano-2012-jul-thessaloniki.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nano-2012-jul-thessaloniki.pdf) - [ picture\_as\_pdf isfoe-2012-jul-thessaloniki.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/isfoe-2012-jul-thessaloniki.pdf) - [ picture\_as\_pdf medlc-mrs2012.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/medlc-mrs2012.pdf) - [ picture\_as\_pdf nnin-jan112012.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nnin-jan112012.pdf) - [ picture\_as\_pdf nci\_feb2012.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nci_feb2012.pdf) - [ picture\_as\_pdf emrs\_jun2012.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/emrs_jun2012.pdf) - [ picture\_as\_pdf src-stats-harvard-june2012.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/src-stats-harvard-june2012.pdf) - [ picture\_as\_pdf malone-mm\_2013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/malone-mm_2013.pdf) - [ picture\_as\_pdf aps-marchmeeting-03182013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/aps-marchmeeting-03182013.pdf) - [ picture\_as\_pdf weichen-2013marchmeeting-wei.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/weichen-2013marchmeeting-wei.pdf) - [ picture\_as\_pdf santos-dielectric-talk\_v032213mac.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/santos-dielectric-talk_v032213mac.pdf) - [ picture\_as\_pdf bacon-june192013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/bacon-june192013.pdf) - [ picture\_as\_pdf nn13-thessaloniki-07112013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nn13-thessaloniki-07112013.pdf) - [ picture\_as\_pdf ncsr-forum-jul182013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/ncsr-forum-jul182013.pdf) - [ picture\_as\_pdf complexsystems\_july242013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/complexsystems_july242013.pdf) - [ picture\_as\_pdf iacs-sept132013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/iacs-sept132013.pdf) - [ picture\_as\_pdf ipam-solarcells-09232013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/ipam-solarcells-09232013.pdf) - [ picture\_as\_pdf upenn-pics-oct2013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/upenn-pics-oct2013.pdf) - [ picture\_as\_pdf weiliwang-mrs2013.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/weiliwang-mrs2013.pdf) - [ picture\_as\_pdf dvinichenko\_mrs\_presentation.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/dvinichenko_mrs_presentation.pdf) - [ picture\_as\_pdf cost-mar2014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/cost-mar2014_0.pdf) - [ picture\_as\_pdf seas-overseers-feb2014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/seas-overseers-feb2014.pdf) - [ picture\_as\_pdf cubuk\_aps\_mm\_2014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/cubuk_aps_mm_2014.pdf) - [ picture\_as\_pdf malone\_aps\_mm\_2014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/malone_aps_mm_2014.pdf) - [ picture\_as\_pdf shiyuwu-apr2014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/shiyuwu-apr2014.pdf) - [ picture\_as\_pdf ictp\_ecar-may72014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/ictp_ecar-may72014.pdf) - [ picture\_as\_pdf sabanciu-may82014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/sabanciu-may82014.pdf) - [ picture\_as\_pdf ucl-thomasyoung-07032014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/ucl-thomasyoung-07032014.pdf) - [ picture\_as\_pdf nn14-thessaloniki-07082014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/nn14-thessaloniki-07082014.pdf) - [ picture\_as\_pdf huce-efrc\_overview.09.2014.v1.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/huce-efrc_overview.09.2014.v1.pdf) - [ picture\_as\_pdf swissnex-dec022014.pdf ](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/swissnex-dec022014.pdf) ---