Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
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Past events at Theoretical Chemistry KTH

o Multiscale Modeling and Simulation in Science
A school, a scientific program and a conference in multiscale modeling.
November 2 - 28, Albanova.
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o Dissertation Zhang Feng: Theoretical Studies on Kinetics of Molecular Excited States
Fri Mar 5, 10:00, FA32
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o Dissertation Peter Hammar: Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions
Fri Dec 18, 14:00, FD5
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o Masters Course: Computational Chemistry / ACM3 Part 1: Basic Tools
November 3 - December 10
Schedule
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o Advanced Course in Molecular Modeling - Part 2 Microscopic Concepts
November 3 - December 17
Schedule
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o Seminar: Annica Black-Schaffer, "Electronic correlations and magnetism in graphene". Friday 4 Dec, 11.00 our sem. room
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o Dissertation Ji-Cai Liu
Dynamics of multiphoton processes in nonlinearoptics and x-ray spectroscopy
Wed Dec 9, 13.00 FA 32 Albanova
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o Dissertation Kai Fu
Growth dynamics of semiconductor nanostructures by MOCVD
Wed Dec 10, 13.00 FA 31 Albanova
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o Seminar Zhijun Ning, "Novel Starburst-type Dyes for Organic Light Emitting Diodes and  Dye-sensitized Solar Cells" Friday June 12 14.00 our sem. room
http://www.theochem.kth.se/seminars/

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o Seminar Carlos Moyses Graca Araujo: "Computational studies of hydrogen storage materials" Thursday August 27 14.00 our sem. room
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o Multiscale Modeling and Simulation in Science
A school, a scientific program and a conference in multiscale modeling.
November 2 - 28, Albanova.
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o Seminar
Speaker: Bogdan Frecus
Title  : "Magnetic properties of some Vanadium complexes"
Time   : 12.00 - 12.30 Tuesday November 10

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o Seminar Prof. Wim Briels, University of Twente: "Coarse graining of slow variable in soft matter"
Wednesday May 20, 15.00, our sem. room
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Mini-workshop: spectroscopy
o Seminar Riccardo Nifosi: "Colors of Fluorescent Proteins: factors modulating excitation and emission wavelengths."
Friday May 8, 15:30-16:10, our sem. room
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o Seminar Salam Mohammed: "Resonance enhanced Raman scattering from the complex
electric-dipole polarizability"
Friday May 8, 15.00, our sem. room
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o Seminar Prof. Marcel Nooijen, University of Waterloo: "First principles simulations of electronic spectroscopy"
Friday May 8, 14.00, our sem. room
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o Dissertation Na Lin: "Theoretical Studies on Electronic and Vibrationally Resolved Multi-Photon Absorption and Dichroism"
Thursday May 7, 10.00, FB55
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o Seminar Wenhua Zhang: "Theoretical Studies on Core Level Shift of Surface Species"
Wednesday April 29, 14.00, our sem. room
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o Licentiate seminar Rong-Zhen Liao: Mechanistic Insights into Dinuclear Zinc Enzymes from Density Functional Theory Studies
Friday April 24, 14:00, FB52, Albanova
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o Seminar Ying Fu: "Nanoparticles in the service of Biotechnology"
Thursday April 23, 13.00, E3, Osquars backe 14
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o Seminars this winter >>
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o Seminar Ren Hao: "First Principles Simulation of Inelastic Electronic Tunneling in Adsorbate
Systems" Friday March 20, 14.00, our sem. room
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o Diploma work presentation Marcus Vibern: "Theoretical pKa Calculations of Guanidines"
Thursday March 19, 15.15, our sem. room
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o Seminar "Self-Assembly at 2 and 3 dimensions: Insights from modeling" by Mathieu Linares. Friday Mar 13, 14.00 our sem.room.
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o Seminar Maria Engström. Linköping University Hospital: "NMR contrast agents in
magnetic cameras". Friday Feb 27, 14.00 our sem.room.
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o Seminar Pavlin Mitev: "The OH frequency upshift and downshift in Mg(OH)2 and other hydroxides". Friday Feb 6, 14.00 our sem.room.
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o Seminar Martin Gotsev: "Molecular dynamics simulation study of the conformational dynamics of the large-ring cyclodextrines". Friday Feb 20, 14.00 our sem.room.
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o Seminar Prof. Sialing He, KTH: "Nanoparticles for  bio-imaging and light-harvesting"
Wednesday Jan 28, 10:00
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o Seminar Thomas Hede, Meteorological Institute, SU: "The stability of atmospheric particles and its climate implications"
Friday Jan 23, 14.00.
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o Seminar Mårten Ahlquist: "Selective Oxidation of Methane to Methanol. Mechanistic Insight from Theory and Experiments"
Friday Jan 9, 14.00 our sem.room.
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o Dissertation Polina Georgieva: Quantum Chemical Modeling of Enzymatic Methyl Transfer Reactions
Thur Dec 18, 10:00, FB53
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o Dissertation Shilu Chen: Quantum Chemical Modeling of Binuclear Zinc Enzymes
Fri Dec 19, 14:00, FB53
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o Dissertation Yasen Velkov: Quantum nuclear dynamics in x-ray scattering and lasing
Wed Dec 17, 10:00, FB42
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o Seminar Prof Reinhold Fink, University of Würzburg: "Quantum Chemical Protocols for Exciton-energy Transfer in Organic Solar Cells"
Tue Dec 16, 15:00, RB15 (our sem.room.)
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o Dissertation Emanuel Rubensson: Matrix Algebra for Quantum Chemistry
Thur Nov 27, 13:15, FB52
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o Seminar Prof. Stefan Goedecker, University of Basel: "Global geometry optimization: Finding the ground state structure of
clusters, nano-systems and biomolecules among zillions of local minima"
Thur Nov 27, 10:30, our sem.room.
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o Seminar Dr. Dage Sundholm, Helsinki University, Finland: "Magnetically Induced Currents in Polycyclic Aromatic and Antiaromatic Hydrocarbons"
Wed Nov 26, 15:30, RB15 (our sem.room.)
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o Seminar  Kurt Mikkelsen, Koepenhamns Universitet: "QM/MMing of molecular properties".
Mon Nov 24, 15.30, our sem.room.
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o Course "Advanced Course in Modern Molecular Modelling" (ACM3) Part 2 "Microscopic concepts"
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o Seminar Prof Reinhold Fink, University of Würzburg: "Quantum Chemical Protocols for Exciton-energy Transfer in Organic Solar Cells"
Tue Dec 16, 15:00, RB15 (our sem.room.)
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o Licentiate seminar Michael Stenrup: Quantum mechanical studies of ionization and electron transfer in
diatomic systems: O2 and H+ + H.
Fri Oct 31, 13:00, FB42
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o Licentiate seminar Hou Ying: Experimental and theoretical study of quantum dot resonant tunneling diodes for single photon detection
Wed Oct 15, 13:30, FA31
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o Seminar  Dage Sundholm, Helsinki University, will give a seminar about his research.
Thu Nov 26, 14:00
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o Seminar Swapan Chakrabarti: Density functional theoretical study of some low dimensional materials
Tue Oct 7, 14:00 our sem. room
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o Seminar Zhang Qiong: Molecular dynamics simulation on electro-optic materials in guest-host systems
Fri 3 Oct, our sem. room
(more seminars coming up >>)
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o Seminar Prof. William Goddard III, California Institute of Technology - Pasadena: "First Principles Approaches to Design of Materials with applications to Catalysis, Nanoelectronics, Fuel Cells, Superconductivity, and Microelectronics Processing"
Thur 25 Sept, Albanova FB42
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o Seminar Prof. Abhik Ghosh, University of Tromso, Norway: "Bioinorganic odd couples: High-valent transition metal centers with strongly reducing ligands"
Wed 17 Sept. 15.30 our sem. room
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o BIO-day at School of Biotechnology
Mon 20 Oct, FR4
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o Course "Advanced Course in Modern Molecular Modelling" (ACM3) Part 4 is starting ^M
Fri 19 Sept
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o Presentation Master Thesis "Time-dependent Current Density Functional Theory" by Andre Laestadius. ^M
Mon 8 Sept 10:00
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o Conference "Correspondence between Concepts\ in Chemistry and Quantum Chemistry" 25-28 August 2008, Vålådalen
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o New PhD course "Model Hamiltonians in Chemistry and Ph\ ysics" by Prof. Ramasesha.
Starting Monday 18 Aug.
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o Dissertation Katia Julia de Almeida: "The optical and magnetic properties of Copper(II) compounds"
May 30, 10:00, FA32.
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o Seminar Prof. Itai Panas, Gothenburg University: "Alternative Strategy to the Exchange-Correlation Energy Functional"
May 28, 15:00, our sem. room.
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o Dissertation Guangde Tu: "To Solve the Problem of Self-Interaction Error in Density Functional Theory"
May 28, 10:00, FB52.
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o Mini-symposium in honor of Prof. Faris Gelmukhanov's 60th birthday
Place: AlbaNova FA32
14:00 - 14:40: Piero Decleva, DFT and TDDFT approach to photoionization dynamics
14:40 - 15:20: Svante Svensson, TBA
15:20 - 15:40: Coffee break with cake
15:40 - 16:20: Vincenzo Carravetta, Computational x-ray spectroscopies: resonant Auger decay of CO, photoabsorption of CH3.
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o Dissertation Bin Gao: "First Principles Studies of Carbon Based Molecular Materials"
May 23, 10:00, FB42.
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o PhD defences this spring.
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o Seminar Prof. Kersti Hermansson
May 6, 14:00, our sem. room.
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o Dissertation Tiantian Han: "Optical Properties of Low Dimensional Semiconductor Materials"
April 29, 14:00, FA31.
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o Licentiate seminar Peter Hammar: "Quantum Chemical Studies of Enantioselective Organocatalytic Reactions"
April 29, 10:15, FB51.
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o Licentiate seminar Robin Sevastik ""
April 28, 10:15, FB54.
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o Dissertation Kathrin Hopmann: "Nitrile Hydratases and Epoxide-Transforming Enzymes: Quantum Chemical Modeling of Reaction Mechanisms and Selectivities"
April 4, 10:30, FB52.
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o Seminar Dr. Kiran Sankar Maiti, Lehrstuhl fur Physikalische Chemie, Technische Universitat Munchen: "A challenge to explore structure and ultrafast dynamics of protein and peptide using 2D IR spectroscopy"
March 25, 14:00, our sem. room.
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Seminar Prof. Kevin E. Smith, Dept. of Physics and Chemistry, Boston University: "Probing the Electronic Origins of Structural Distortions in Metal Oxides using Resonant Inelastic Soft X-Ray Scattering and Soft X-ray Emission Spectroscopy." March 12, 14:00, our sem. room.

Seminar Marcia Oliveira Fenley, Florida State University: "Revisiting the Salt Dependence of the Drug-DNA Association Process: A Poisson-Boltzmann Analysis" March 6, 13:30, our sem. room.

PhD course ACM3, part 3. Starting Feb 25.

PhD defence Kai Liu: "Theoretical characterization of optical processes in molecular complexes " February 25, 14:00, FA32.

Seminar Johan Bredenberg: "Combined theoretical and experimental approaches in predicting the saltdependent association of proteins and peptides to nucleic acid" Thur February 14, 14:00, our sem. room.

Seminar Per Sundqvist: "Electronic transport in carbon nanotubes: The role of hot and acoustical phonons in diffusive and localized regimes" Wed February 13, 14:00, our sem. room.

--- 2007 ---

Group leader's seminars Fridays Nov 9, 30 Dec 7, 14, 21 Jan(08) 11, 18

Minisymposium: New ab initio Methods for Large Systems December 12-13.

PhD defence Elias Rudberg: "Quantum Chemistry for Large Systems" December 12, 13:00, FA32.

Seminars Erik Lindahl and Petras Kundrotas: "Från atomen till proteinet - att överbrygga skalor i längd och tid. " December 5, 12:00, E3.

Nordic-China Winterschool in Quantum Chemistry, November 2007

PhD Course: Advanced course in Modern Molecular Modeling. Starting in the fall 2007 (more info will come)

PhD course: Valence Bond Theory: Chemical Reactivity and the Nature of the Chemical Bond. October 22-31

Course: Basic Perl Scripting. Oct 9 - Nov 1

Seminar: Dr. Givanni Cuniberti: "Tuning the conductance of a molecular switch" October 19, 11:00, our sem. room.

PhD defence Mathias Kula: "Understanding Electron Transport Properties in Molecular Devices" October 18, 10:00, FB52.

Seminar: Prof. Shiwu Gao: "Collective plasmon excitations in low-dimensional nanostructures" October 17, 14:00, our sem. room.

PhD defence Yong Zeng: "Optical properties of active photonic materials" October 15, 14:00, FB52.

Kick-off meeting September 10-11. More information will come...

BioDay August 29 Seek information from School of Biotechnology.

Seminar Thursday August 23: 15:00, RB15:
Petras Kundrotas "Predicting three-dimensional structure of protein-protein complexes".

Seminar Thursday August 30: 14:30, RB15: Prof. Debashis Mukherjee, IACS, KOLKATA, "Development and applications of a spin free compact open shell couple cluster theory."

Seminar by Prof. S. Ramasescha, "Modeling Magnetic and Photomagnetic Molecules". Wednesday August 15, 14:00 in our seminar room.

Seminars Friday August 17:
14:00 to 14:45: Prof. Jinlong Yang, "Granphene nanoribbons for spintronics", University of Science and Technology of China.
15:00 to 15:45: Prof. Xin Xu, "Accurate prediction of heats formation by a combined method of DFT and neural-network correction", Xiaman University, China

Seminar Monday August 20: 14:00, RB15:
Per Hakanssson "Towards accurate Hyperfine coupling constants for transition metals using Quantum Monte Carlo".

Seminar Tuesday August 21: 15:00, FB54:
Prof. S. Ramasesha "Properties of Correlated Electronic States of Conjugated Systems".

ODEON -- Design and fabrication of optoelectronic devices based on innovative second-order nonlinear nanomaterials. EU network project final meeting July 13
New Diploma Works (Ex-jobb) are announced.

PhD Course: Advanced course in Modern Molecular Modeling. Now running: Part 4 Learning to fly! (Part 5 starting in September)

PhD and Lic Dissertations spring 2007
     20th of April 13:00 FA32: Emil Jansson Licentiate
     24th of April 14:00 FA32: Jun Jiang Dissertation
     27th of April 14:00 FA32: YanHua Wang Dissertation
     4th of May 10:00 FB42: Sergey Polyutov Dissertation
     11th of May 10:00 FD41: Kathrin Hopmann Licentiate
     16th of May: Ke Zhao Licentiate
     24th of May 11:00 FD41: Guangde Tu Licentiate
     25th of May 10:00 FA32: Cornel Oprea Dissertation
     29th of May 10:00 FA32: Laban Bondeson Dissertation
     31th of May 10:00 FD41: Johanna Roos Licentiate
Seminar by Dr. Filippo De Angelis: Dye-sensitized photovoltaic solar cells: Insight from TDDFT calculations, Thur. May 10, 14:00, House 10
Seminar by Prof. Enrico Clementi: Hartree-Fock-Heitler-London computations for first and second period hydrides..., May 8, 15:00, Albanova FB55
PhD Course: Advanced course in Modern Molecular Modeling.
   Part 3 Macroscopic concepts!
   Part 4 Learning to fly!
Course in Molecular Physics.
Meeting on Non-linear Optical Multifunctional Materials, 2nd of February
--- 2006 ---
Minisymposium on linear scaling methods in chemistry 15 December:
  Licentiate defences:
    Location: AlbaNova, FD41
    1000:   Emanuel Rubensson: Sparse Matrices in Self-Cosistent Field Methods
    1115:   Elias Rudberg: Fock Matrix Construction for Large Systems
  Seminar:
    Location: AlbaNova, FD41
    1345:   Anders Niklasson: Time-Reversible Born-Oppenheimer Molecular Dynamics
  Celebration:
    Location: Hus 15, first floor
    1500:   Little celebration connected with the inauguration of the NMR room! .
Group Seminars @ Theoretical Chemistry
PhD Course: Advanced course in Modern Molecular Modeling. November-December
International Symposium on Biophotonics, Nanophotonics & Metamaterials,
16-18 Oct, 2006
PhD defence: Density functional studies of EPR and NMR parameters of paramagnetic systems, Lyudmyla G. Telyatnyk, October 6.
The Boat Trip 7-8 September.
BIOday at School of Biotechnology 29 August!
Extra Ph.D. course: "Simulations of Enzymatic Reactions", Arieh Warshel, University of Southern California, 24 Apr - 20 May, 2006
Svensk Teoretisk Kemi conference, 4-5 May 2006
EU-COST meeting on Experiment-Oriented Quantum Chemistry for Electric, Magnetic, and Vibrational Phenomena , 6 May 2006

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