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

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Molecular Modeling - Basic Concepts 3A5712 (8ECTS) starts on Novermber 14!

Location: Roslagstullsbacken 15, AlbaNova University Center

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o Computational Chemistry BB2300 starts on October 25!
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Computational Python BB3110 (5ECTS) starts on November 14!

Location: Teknikringen 14, Room 304

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o 2011-11-11, 14:00, RB:15 : Xin Li
Nucleation and growth of aerosol droplets: A brief introduction
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o 2011-11-11, 14:00, RB:15 : Xifeng Yang.
Simulation of Optical and Electronic Properties of Semiconductor Nano Devices
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o 2011-09-09: Seminar by Bogdan Frecus
Modeling EPR parameters of encapsulated nitroxides using a hybrid QM/MM approach

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Seminar 2011-09-08

From molecules to rain: Probing atmospherically relevant aqueous systems with XPS

Prof. Olle Björneholm
Institute of Physics
University of Uppsala
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o 2011-09-16, 14.00,  RB:15
Guangjun Tian : "Theoretical study of the electroluminescence of molecules in a scanning tunneling microscope"
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o 2011-09-23, 14:00, RB:15
Yongfei Ji: " Location of trapped hole on rutile-TiO2(110) surface and its role in water oxidation"
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o 2011-09-29:  Kickoff meeting for TKB department - 2011/2012, Bergendhals Kursgård, 9.00 -16.00
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o

o 2011-10-07, 14:00, RB:15
Sai Duan: "Exploring Interface/Surface Structures by SERS"
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o 2011-10-014, 14:00, RB:15: Liqin Xue. DFT Studies on Insertion Reactions of Allenes with Palladium Aryl Complex [PdI(Ph)(PPh3)]2
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o 2011-10-21, 14:00, RB:15: Lu Sun: Molecular Dynamics studies on  interfacial properties of atmospherical aerosols
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o 2011-10-28, 14:00, RB:15: Ying Wang
Theoretical Study on Catalytic Water Oxidation– Using Mono-Ruthenium Complex as WOC
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o

New Masters Program


A new Masters Program in Computational Chemistry and Physics will be open for registration from Dec 1. It is given by five Nordic universities jointly. For more information visit NOCCAP

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o

BEST Lectures


QM and Catalysis
Molecular Dynamics Simulation
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o Award
Our former PhD student Liu Jicai has been granted the 2009 National Award for Outstanding Self-financed Chinese Students Study Abroad by China Scholarship Council (CSC). The award was given at the 31 Aug 2010 at the Chinese Embassy in Stockholm. We congratulate Liu Jicai to this award!

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o

Upcoming Dissertations


More information on upcoming dissertations can be found here.
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o Seminars
Date: 2011-06-16
Place: AlbaNova, RB15，Theoretical Chemistry of KTH


14:00 – 14:45 Prof. Lluís Blancafort, Universitat de Girona, Spain
Photochemistry at a seam of intersection: Seam analysis and applications

15:00 – 15:45 Prof. Martin Head-Gordon, University of California, Berkeley.
Modeling strongly correlated electrons in chemistry: From tetraradicaloids
to singlet fission



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o

Dissertation

"Theoretical Studies of Raman Scattering"
Abdelsalam Mohammed
2011-01-28 (Friday) 10.00 in FD51
Party start at 17.00 at our department.

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o Upcoming courses at Theoretical Chemistry

PhD Course: Surface Chemistry
5 ECTS
December 8 - December 14 
Schedule

Masters Course: Computational Python BB3110
5 ECTS
November 11 - December 20 
Schedule

Undergraduate Course: Molecular Modeling BB2280
7.5 ECTS
October 25 - December 16
Schedule

Masters Course: Computational Chemistry BB2300 / ACM3 Part 1: Basic Tools
7.5 ECTS
November 2 - December 9 
Schedule

Masters Course: Quantum Dynamics (FBB3130)
7.5 ECTS
October 18 - November 29 
Schedule

Advanced Course in Molecular Modeling - Part 2 Microscopic Concepts
8 ECTS
November 4 - December 17
Schedule
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o

Licenciate Seminar

2010-09-17 10.00 Our Seminar Room
Xing Chen
"Theoretical Studies on Molecular Magnetic Properties"

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o Seminar: Kevin Webb, Purdue University.
Thu June 17, 14.00 in our seminar room.
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o Seminar: Lynn Kamerlin, UCLA
Mon Aug 23, 14.00 in our seminar room.
"The Use of Multiscale Approaches to Model Ultra (and Not So) Fast Biological Processes"
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o Licenciate Seminar Fuming Ying: Application and Development of Quantum Chemical Methods. Density Functional Theory and Valence Bond Theory.
Mon June 14, 14:00, FD41
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o Dissertation Hao Ren: First principles simulations of electron transport at the molecule-solid interface
Thu June 10, 10:00, FB54
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o Dissertation Hui Cao:
Wed June 9, 10:00, FD41
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o Dissertation Ke Zhao: Theoretical Study on Nonlinear Optical Properties of Organic Chromophores in Solutions
Mon June 7, 10:00, FA31
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o

Award!

Professor Yi Luo is the recipient of Sweden's most prestigous award Göran Gustafsson priset.
Congratulations Luo!

More information at kva.se
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o Award Na Lin is the recipient of the "Inga Fischer-Hjalmars Award for Outstanding Thesis in Theoretical Chemistry 2009. Awarded by the Division of Theoretical Chemistry of the Swedish Chemical Society"
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o 10 years anniversary
Department of Theoretical Chemistry is celebrating 10 years anniversary! It is now 10 years since Prof. Hans Ågren was installed as a professor here at KTH and the department was formed.
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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