Theoretical Chemistry Group

If not otherwise specified the talks will be held in the Wim Nieuwpoort Room (5118.0035).
This schedule is preliminary and subject to changes.
Next talk by: Tamara Idema
Date & Time: 23/24 January 2017 @ ??:00
Location: Wim Nieuwpoort Room (5118.0035)
Title: TBA

Group members


Date Time Person Title
Mon/Tue January 23/24 ??:?? Tamara
Thu February 02 11:00 Maria
Thu March 09 11:00 Meilani
Thu March 16 11:00 Riccardo
Thu March 23 11:00 Anastasia
Thu April 06 11:00 Selim
Thu May 04 11:00 Yangliang
Thu May 11 11:00 Jonathan
Thu May 18 11:00 Jujols rehearsal
Thu June 01 11:00 TCCM students
Thu June 08 11:00
Thu June 15 11:00 Gerjan
Thu June 29 11:00 Luis


Date Time Person Title
Thu February 18 11:00 Gerrit-Jan
Thu March 17 11:00 Gerjan
Thu March 31 11:00 Paula
Thu April 07 11:00 Anastasia Borschevsky
Thu April 14 11:00 Remco
Thu April 28 11:00 Paolo
Thu May 12 11:00
Thu May 26 11:00 Maria
Thu June 09 11:00 Meilani
Thu June 23 11:00 Federica
Thu July 07 11:00 Xin
Thu July 14 11:00 Selim


Date Time Person Title
Thu July 16 11:00 TCCM students
Thu July 09 11:00 TCCM students
Thu May 28 11:00 Jujols rehearsal
Thu May 21 11:00 Marije Haeck
Thu May 12 11:00 Jonathan Furtado
Thu May 05 11:00 Piet van Duijnen
Thu April 23 11:00 Gerrit-Jan Linker
Thu April 16 11:00 Remco Havenith
Thu March 26 11:00 Bram van der Geest
Thu March 03 11:00 Hilde de Gier
Thu February 26 11:00 Riccardo Allesandri
Thu February 12 11:00 Ria Broer
Thu January 29 11:00 Gerjan Lof
Thu January 15 11:00 FOM rehearsal
Thu January 08 11:00 Hilal Ozdemir


Date Time Person Title
Mon February 24 10:00 Prof. Dr. Marcel Swart Spin states of transition-metal complexes: A challenge


Date Time Person Title
Thu September 09 11:00 Andrii Rudavskyi
Thu June 27 13:30 Rodrigo Recabarren and Shehryar Khan Note: in room 5118.-156
Thu June 20 13:30 Claudiu Sergentu and Habiburrahman Zulfikri
Thu June 13 13:30 Gerjan Lof and Safdar Malik
Thu June 06 11:00 Maria Azhar and Jamo Momand Mini symposium Theoretical Chemistry starting at 13.30 in 5114.0004
Thu May 30 13:30 Andrii Rudavskyi
Thu May 22 11:00 Hilde de Gier Note: Wednesday!
Thu May 16 11:00 Ana Cunha Note: Different location! 5114.0004
Thu May 2 11:00 Piet van Duijnen
Thu April 25 11:00 Lucy Cusinato and Musleh Munshi
Thu April 11 11:00 Remco Havenith
Thu March 28 11:00 Prof. Paul Bagus
Thu March 14 11:00 Jaroslaw Szymczak
Thu February 28 11:00 Gerrit-Jan Linker
Thu February 14 11:00 Ria Broer
Thu January 10 11:00 Gerrit-Jan Linker


Date Time Person Title
Thu December 13 11:00 Brian Sutcliffe
Thu December 6 11:00 Muizz Pradipto
Thu November 29 11:00 Piet van Duijnen
Thu November 15 11:00 Hilde de Gier
Thu November 1 11:00 Andrii Rudavskyi High spin - low spin energy splitting in the Fe2+(mtz)6 compound: explanation of the thermal spin crossover
Thu October 4 11:00 Prof. Kluener Self-consistent density based embedded cluster calculations applied to metal surfaces
Thu September 19 11:30 R. Maurice Unravelling the intersystem crossing in benzophenone with quantum chemical methods
Thu July 5 11:00 Remco Havenith
Thu June 28 11:00 Aulia Sukma Hutama
Thu June 21 11:00 Muizz Pradipto
Thu June 7 11:00 Andrii Rudavskyi
Thu June 1 11:00 Daniel Balazs
Thu May 31 11:00 Dr. G. Lefkidis Logic functionalization of magnetic nanoclusters: a quest diary
Thu May 24 11:00 Giovanni + Hanif
Wed May 16 11:00 Hilde de Gier
Thu May 3 15:00 Daniel Sethio
Thu April 26 11:00 Aulia Sukma Hutama
Thu April 12 11:00 Sammy + Levan
Thu April 29 11:00 Prof. F. Parmigiani Frequency- and time-domain spectroscopies of complex materials
Thu March 8 11:00 Dani Setiawan Fluorescence & quenching mechanism in photochromic molecular switch
Thu March 1 14:15 Nikolay Bogdanov Multiplet structure, magnetic couplings, and spin-orbit interactions in 3d and 5d oxides
Thu February 16 14:30 Werner Hofstra
Thu January 19 11:00 Muizz Pradipto
Thu January 5 13:30 Andrii Rudavskyi


Date Time Person Title
Thu December 8 13.30 Wim Nieuwpoort Sixty Nanoseconds
Thu November 24 13:30 Remco Havenith A non-orthogonal configuration interaction approach for excited states in (molecular) solids
Thu November 17 13:30 Rémi Maurice Ab initio calculation of spin Hamiltonian parameters: From molecules to Materials
Thu October 27 11:15 Dani Setiawan Scholarly publishing: has it twisted the science's ideal?
Thu October 13 11:00 Gerrit-Jan Linker A polarisability model for the bond angle. Why EDO-TTF is boat shaped.
Thu September 8 11:00 Muizz Pradipto Electric polarization in crystal: How is it defined?
Thu July 7 11:00 Remco Havenith Ring currents in metallabenzenes and the UV/Vis spectrum of pleiadiene
Thu June 30 10:00 Hilde de Gier Singlet Fission in Organic Materials
Thu June 9 11:00 Dani Setiawan
Thu May 26 11:00 Michael Filatov Analytic energy derivatives in the normalized elimination of the small component method
Thu April 21 11:00 Ria Broer Multi-exciton generation: a multi-step process?
Thu April 7 11:00 Andrii Rudavskyi Intersystem crossing as a driving force of the LIESST in spin crossover systems
Thu March 31 11:00 Hilde de Gier Singlet Fission in Organic Materials: a Sunny Future?
Thu March 10 10:00 Michael Filatov Antiferromagnetic interaction and strong electron correlation in organic charge transfer compounds - BBDTA-InX4 (X = Br, Cl) as a case study
Thu February 24 11:00 Marcel Swart Improved density functional for biological applications (SSB-D)
Thu February 10 11:00 Dani Setiawan Description of electron transfer in weakly coupled systems
Thu January 27 11:00 Piet van Duijnen Polarizabilities, local fields and dielectrics
Thu January 20 14:00 Muizz Pradipto


Date Time Person Title
Thu December 16 11:00 Rob Klooster Application of NESC to the calculation of XPS parameters
Thu December 2 11:00 Rodrigo Pérez-García Life as a stochastic process
Thu November 18 11:00 Gerrit-Jan Linker The charge ordering in (EDO-TTF)2PF6
Thu November 4 10:00 Andrii, Hilde, Remco & Ria Rehearsal talks for Jujols
Thu June 10 11:00 Rob Klooster Application of X2C to the calculation of XPS spectra
Thu June 3 15:00 Rémi Maurice Anisotropic interactions in d9-d9 bimetallic systems
Thu May 27 11:00 Ria Broer Effects of relativity on Core Electron Spectra
Thu May 20 11:00 Andrii Rudavskyi Theoretical study of the light-induced excited spin state trapping in Fe(II) based spin crossover materials
Thu May 6 11:00 Michael Filatov -
Thu April 15 11:00 Muizz Pradipto The study of magnetic anisotropy in CuO
Thu April 8 11:00 Gerrit-Jan Linker Charge ordering and anion ordering at the metal-insulator transition in (EDO-TTF)2PF6
Thu March 18 11:00 Remco Havenith Some aspects of theoretical organic chemistry
Thu February 25 11:30 Dani Setiawan Ab Initio Study on Photoswitchable Coumarines
Thu February 4 11:00 Remco Havenith Many-electron bands: From clusters to solids
Thu January 14 11:00 Reshmi Kurian Ab initio calibration of Mössbauer isomer shifts for 57Fe and 119Sn nuclei


Date Time Person Title
Thu December 3 11:00 Michael Filatov Understanding the dynamics behind the photoisomerization of a light-driven molecular rotary motor
Thu November 19 11:00 Muizz Pradipto Study of magnetic coupling in copper oxide
Thu November 5 11:00 Rob Klooster X-ray ionization intensities
Thu October 22 14:00 Julio Fernandez Obtaining stable solutions with the OEP method in atoms and molecules
Thu July 23 11:00 Muizz Pradipto -
Thu July 9 11:00 Michael Filatov Calibration of Mößbauer isomer shift from ab initio theoretical calculations: Can theory and experiment reach an agreement?
Thu July 2 11:00 Reshmi Kurian Calibration of 57Fe isomer shifts and application to the calculations on RbMnFe(CN)6·H2O
Thu June 11 11:00 Remco Havenith Visualisation of ring currents induced by external magnetic fields
" " " " Ria Broer Many-electron wavefunctions for excited states in solids
Thu May 28 11:00 Julio Fernandez -
Thu May 7 14:00 Lars Schäfer -
Thu April 9 11:00 Muizz Pradipto Multiferroicity: Computational Study
Thu March 26 11:00 Andranik Kazaryan A Density Functional Study of the Light-Controlled Unidirectional Isomerization in Molecular Motors
Thu March 19 10:15 Gerrit-Jan Linker Ab initio study of the geometrical and electronic structure of EDO-TTF
Thu February 05 11:00 Liviu Hozoi Correlated electrons in cuprate and Fe-As superconductors: a quantum chemical perspective
(room 5114.0004)
Thu January 22 11:00 Andranik Kazaryan A density functional study of the light-controlled unidirectional isomerization in molecular motors


Date Time Person Title
Thu December 11 11:00 Reshmi Kurian Ab initio wave function studies on tin isomer shift and investigation on CaSnO3 under high pressure
Wed November 26 11:00 Rob Klooster Exact two-component relativistic theory applied to core ionizations
Thu November 6 11:00 Michael Filatov Non-dynamic correlation and DFT
Thu October 30 11:00 Adrian Stan Nonequilibrium Green Functions for inhomogeneous systems
Wed April 23 09:30 Reshmi Kurian Calculations of Mossbauer parameters on tin and iron compounds
(Thrust II work discussion - 5118.-152)
Wed March 26 11:00 Yaroslav Pavlyukh Configuration Interaction vs. Green's function approach
Thu February 28 09:00 Rob Klooster Exact two-component relativistic theory applied to XPS
Thu February 14 11:00 Reshmi Kurian Calculations on Mossbauer parameters
Fri February 1 11:00 Michael Filatov OEP?
Fri January 18 11:00 Ria Broer -
Tue January 15 11:00 Jeroen Heuver Application of CASSCF and CASPT2 theory to excited states of small alkenes


Date Time Person Title
Mon December 17 11:00 Andranik Kazaryan Theoretical modeling of photo-isomerization in unsaturated organic compounds
Fri November 16 11:00 Olena Butriy -
Fri October 26 11:00 Christian Kollmar A basis set implementation of the OEP method
Fri October 19 11:00 Andreas W. Gotz Analytical Gradients in a Subsystem Formulation of Density Functional Theory
Fri October 12 11:00 Khompat Satitkovitchai -
Fri October 5 11:00 Adrian Stan -
Fri September 14 11:00 Hossein Ebadi -
Fri August 31 14:00 Robbert Bloem Afstudeerpresentatie
Fri July 27 11:00 Reshmi Kurian DFT Approach for the calculation of Mossbauer isomer shifts
Fri July 20 11:00 Andranik Kazaryan Photoisomerization of organic compounds
Fri July 06 11:00 Michael Filatov Ferromagnetic Bonding in high-spin clusters of coinage metals Cu, Ag, and Au:
A quantum chemical study
Thu July 05 15:00 S. Katsuyba Combination of Vibrational Spectroscopy and Quantum Chemistry
as a Tool for Structure and Bonding Elucidation
Fri June 22 11:00 Hossein Ebadi Electron dynamics in an electromagnetic field
Fri June 15 11:00 Christian Kollmar The optimized effective potential method: Is it possible to obtain
an accurate representation of the response function for
finite orbital basis sets?
Fri June 01 11:00 Aymeric Sadoc Pressure induced spin transition in CaFeO3 perovskite oxide
Fri May 04 11:00 Khompat Satitkovitchai Frequency-dependent hyperpolarizabilities of para-nitroaniline and formaldehyde
Fri April 20 11:00 Paul de Boeij The Spin-Hall effect
Fri April 13 11:00 Ria Broer Challenges of hole states
Fri April 02 11:00 Michael Filatov On the calculation of Mossbauer isomer shift
Thu March 29 11:00 Rob Klooster Density matrix functional theory
Fri March 16 11:00 Olena Butriy Electron-nuclear coupling from Time-Dependent Multi-component Density Functional Theory
Fri March 02 11:00 Arjan Berger The optimized potential method
Fri February 23 11:00 Aymeric Sadoc 57Fe Mossbauer isomer shifts derived from CASSCF wavefunction
Fri February 16 11:00 Robbert Bloem Vibrational dynamics: fluctuation in frequencies and coupling between Amide modes in N-methylacetemide
Thu February 15 11:00 Adrian Stan Nonequilibrium Many Body Systems: The GW and the TDGW Approximations.
Fri February 02 11:00 Robert van Leeuwen On the v-representability of the one-particle density matrix:
Some new results for equilibrium and nonequilibrium systems
Thu February 01 11:15 Pina Romaniello Magnetization of solids: thoughts, ideas, speculations...
Thu January 25 11:00 Alexandrina Stoyanova Delocalization of excited, hole and added electron states in NiO
Fri January 12 11:00 Christian Kollmar Size extensive energy functionals based on a double CI approach
Fri January 05 11:00 Hossein Ebadi Strong field dynamics


Fri December 15 11:00 Nils Erik Dahlen Nonequilibrium Green Function Approach to Transport and Optical Excitations in Polymers
Fri November 24 11:00 Khompat Satitkovitchai The second-order response functions
Tue October 3 11:00 Dieter Cremer The importance of computational chemistry in drug design: a CADD approach to non-toxic enediyne anti-tumor drugs
Thu September 14 11.00 Olena Butriy Electron-nuclear interactions from Time-Dependent Multicomponent DFT
Tue August 8 11.00 Paul S. Bagus How and why adsorbates induce changes in the work functions of metal surfaces
Wed June 28 11.00 Maya Beyhan QM/MM: Complementing and Co-working with the Experiments (room 5116.0215)
Fri June 16 9.30 Andranik Kazaryan Spectroscopy and physical properties of small molecules (room 5118.0046)
Wed May 17 14.00 Paola Gori-Giorgi Correlation energy functionals from effective electron-electron interactions
Mon May 15 11.00 Mattheijs Eikelboom Local correlation approximations (room 5118.-156)
Fri April 28 11.00 Christian Kollmar A size extensive energy functional derived from a double configuration interaction approach (room 5118.-152)
Mon April 10 11.00 Maya Beyhan Theoretical investigation of ground and low-lying excited states in CuX and AgX
Fri March 10 10.00 Wolfgang Huebner Subpicosecond spin dynamics in ferro- and antiferromagnets (room 5118.-157)
Fri March 9 14.00 George Lefkidis Nonlinear (magneto)optics in antiferromagnetic oxides (room 5113.0201)
Fri February 10 11.00 Tuomas Torsti Real-time propagation in time-dependent density-functional theory
Fri January 27 11.00 Arjan Berger Time-Dependent Current-Density-Functional Theory for Extended Systems
Fri January 25 11.00 Alexandrina Stoyanova Hopping matrix elements between localized states in extended systems
Fri January 20 11.00 Aymeric Sadoc Calculations on Fe-based perovskites using a wavefunction based method


Date Time Person(s) Title
Fri December 9 11.00 Adrian Stan Variational functionals of the Green function
Fri November 18 11.30 Tell Tuttle Using QM/MM methods to understand the enzymatic ability of 4-oxalocrotonate tautomerase and its mutant analogs (room 5118.-152)
Fri November 11 11.00 Olena Butriy Time-dependent multi-component density-functional theory
Thu October 27 13.30 Pina Romaniello Relativistic CSDFT
Fri October 21 13.30 Joop van Lenthe Large scale calculations on inorganic catalysts and biomolecules (room 5118.-152)
Fri October 7 11.00 Lasse Jensen Understanding Surface-Enhanced Raman Scattering using Electronic Structure Methods
Tue September 13 16.00 Meta van Faassen The quantum defect: The true measure of TDDFT results for atoms
Fri September 9 16.00 Adrian Stan Fully selfconsistent GW calculations for atoms and molecules
Thu August 30 13.30 Klaas Giesbertz Molecular Transport (room 5116.0116)
Fri July 29 10.00 Javier Luzon Towards a theoretical study of the photoinduced charge transfer in Prussian Blue analogues
Thu July 28 16.00 Karin Fink Ab initio calculations of F centers and magnetic properties in ZnO (room 5114.0004)
Thu July 21 16.00 Coen de Graaf An exploration of the possibilities of wavefunction based methods in the study of polyoxometalates (room 5116.0107)
Wed July 20 16.00 Iberio de P.R.Moreira Ab initio modelling of periodic systems: an introduction to the CRYSTAL03 code (room 5116.0107)
Fri July 15 11.00 Volker Staemmler Magnetic exchange coupling in binuclear Co and Fe complexes (room 5116.0107)
Fri July 8 15.00 Oleg Gritsenko Spin-unrestricted extension of density matrix functionals for open-shell systems (room 5116.0116)
Fri July 8 14.00 Kasia Pernal Effective potential for the natural spinorbitals (room 5116.0116)
Fri June 29 16.00 Aymeric Sadoc Embedded cluster calculations on CaFeO_3
Fri June 17 11.00 Nigel Richards Hydrid density-functional theory and other computational methods in modelling metal-dependent enzymes: recent studies of the Fe(III) centre in nitrile hydratase (room 5116.0116)
Wed May 25 14.00 Mikhail Katsnelson Correlation effects in real materials (room 5118.-153)
Fri March 18 11.30 Peter Bobbert Polarons in semiconducting polymers (room 51.16.0107)
Fri March 18 10.00 Ulf von Barth Successively better and conserving response functions within time-dependent density-functional theory from variational many-body theory (room 51.16.0107)
Thu March 17 16.15 Meta van Faassen Excitation and response properties of polymers using time-dependent current-density-functional theory(room 51.18.-149)
Thu March 17 15.00 Benoit Champagne Polarizabilities with DFT (room 51.18.-149)
Fri January 14 11.00 Alexandrina Stoyanova Generation of correlated wavefunctions for localized excitations in extended systems


Date Time Person(s) Title
Fri December 17 11.00 Olena Butriy Linear response from multicomponent density-functional theory
Thu December 16 11.00 Mattheijs Eikelboom Feasability of a nonlocal Vignale-Kohn-like functional
Fri November 26 11.00 Aymeric Sadoc Study of Transition Metal Compounds using the CASSCF theory and CASPT2 method
Fri November 5 11.00 Paul de Boeij Some thoughts on EELS
Fri October 15 11.00 Arjan Berger Scrutinizing the Vignale-Kohn functional
Thu August 12 11.00 Khompat Satitkovitchai Ab initio embedded cluster study of nonlinear optical response of NiO
Fri June 29 11.00 Paul Bagus New insight into transition metal XPS: Ligand field effects for the 3p XPS of Cr203, room 5116.0107
Fri May 28 11.00 Pina Romaniello From the Landau diamagnetism to magnetic properties
Mon May 10 11.00 Olena Butriy Non-Born-Oppenheimer approximation in density-functional theory
Mon April 26 11.00 Alexandrina Stoyanova CASPT2 an approach to dynamical correlation energy
Fri April 2 11.00 Meta van Faassen The VK-functional: an atomic analysis
Tue March 30 11.00 Mattheijs Eikelboom nonlocal VK-type functional
Thu March 25 11.00 Lucas Visscher Methods for accurate calculation of molecular properties, room 5114.0004
Fri March 19 11.00 Joop van Lenthe Multi-Reference Coupled Electron Pair Approaches, room 5116.0116
Fri March 12 11.00 Robert van Leeuwen Multicomponent density functional theory for electrons and nuclei
Fri February 12 11.00 Javier Luzon Mechanisms of magnetic interaction in a family of S-based organic magnets
Wed February 4 11.00 Matthias Bickelhaupt Molecular recognition in catalysis and DNA replication, room 5113.0202
Fri January 23 11.00 Pina Romaniello Time-Dependent Current-Density-Functional Theory for the Metallic Response of Solids
Thu January 22 14.00 Aymeric Sadoc Solvation study of vanadium cations in aqueous medium using dynamic and static calculations


Date Time Person(s) Title
Fri December 5 11.00 Arjan Berger Ultranonlocal exchange-correlation effects in the response of extended systems.
Fri November 14 11.00 Nils Erik Dahlen Conduction through small quantum systems
Fri November 3 10.00h Alexandrina Stoyanova Ab initio embedded cluster calculations of the perovskite La_{1-x} Ca_x Mn O_3 systems
Fri June 6 13.30h Hedi Aissa Modern valence bond theory and its applications, room 5118.0161
Fri May 16 11.00h Nils Erik Dahlen Total energies of atoms and molecules obtained from variational functionals of the Green's function
Fri April 25 13.30h Arjan Berger Implementation of the Vignale-Kohn current functional
Thu April 10 15.30h Lasse Jensen A Discrete Solvent Reaction Field Model for Calculating Molecular Response Properties in Solution
Fri March 28 13.30h Pina Romaniello Metallic response: ADF-BAND description
Fri March 7 13.30h Ria Broer Excitations in extended systems: beyond localized models
Fri February 14 13.30h Robert van Leeuwen Spin waves: their theory and calculation (part 2)
Fri January 24 13.30h Lasse Jensen A discrete solvent reaction field model within density functional theory
Thu January 16 13.30h X.Ke H absorption and diffusion in Pd alloys by DFT calculations


Date Time Person(s) Title
Mon November 25 13.30h Alexandrina Stoyanova Some more details for the electronic structure of the full distorted perovskite LaMnO3
Fri November 8 13.30h Robert van Leeuwen Spin waves: their theory and calculation (part 1)
Fri October 25 13.30h Jaap Snijders Quantum statistical response functions (part 2)
Fri October 11 13.30h Jaap Snijders Quantum statistical response functions (part 1)
Fri June 7 11.00h Thomas la Cour Jansen Close collisions in the fifth-order Raman response of liquid Carbon disulfide
Wed May 22 11.00h Nils-Erik Dahlen Variational total energies from many-body perturbation theory
Fri May 17 11.00h Marcel Swart Reaction mechanisms
Fri April 19 11.00h Liviu Hozoi The ground state of NaV_2O_5
Fri April 5 11.00h Lasse Jensen A discrete solvent reaction field model within density functional theory
Wed March 27 11.00h Pina Romaniello Group 10 transition metal dithiolenes: linear and nonlinear optical properties within a nonrelativistic and relativistic TDDFT approach
Wed March 27 11.45h Ivan Infante Role of the metal centre and the peripheral substitution on metal porphirazinato complexes: theoretical investigations within a density functional framework
Fri March 22 11.00h Paul de Boeij The geometric phase in quantum mechanics
Fri March 1 11.00h Rosanna Telesca If you didn't have enough about ring compounds...
Fri February 15 11.00h Nienke Boeijenga Colloqium EELS, room 13.202
Fri February 8 11.00h Nienke Boeijenga Finite field calculations of the nonlinear Raman response of liquid xenon
Fri January 11 11.00h Arjan Berger Model potentials for embedded cluster calculations
Fri January 25 11.00h Meta van Faassen,
Thomas la Cour Jansen
proefpraatje Lunteren


Date Time Person(s) Title
Fri October 26 13.30h Arjan Berger Time Dependent Current Density Functional Theory for Optical Spectra:
a Study of the Electric Exchange-Correlation Field.
Thu Aug 16 11.00h Alexandrina Stoyanova
(Univ. of Sofia, Bulgaria)
Structure and Magnetic Properties of 1-D Mixed Molecular Radical Crystals with Polymethine Type Radicals
Fri June 29 14.15h Rob Zijlstra Ph.D. defense: Excited State Charge Separation in Symmetrical Alkenes
Fri June 15 12.00h Liviu Hozoi Magnetic Interactions in Cu and Ca Oxides
Fri June 1 12.00h Lasse Jensen Molecular (Hyper-)Polarizabilities from Interacting Atoms
Fri May 18 12.00h Ria Broer Compact Wavefunctions for Extended Systems
Fri May 11 13.30h Marcel Swart Density Functional Theory Applied to Copper Proteins
Tue May 1 13.30h Bert de Jong
(EMSL, Richland, USA)
Relativistic Computational Chemistry at EMSL: Methodologies, Results and Interaction with Experiment
Fri April 20 13.30h Freddie Kootstra
Robert van Leeuwen
New Developments in TDDFT for Solids
Current Density Functional Theory for the Optical Response of Solids: A New Polarization Functional
Mon March 26 13.30h Jaap Snijders Electron Energy Loss Spectroscopy and TDDFT
Mon March 12 13.30h Gerrit Groenhof Signal Transduction in Photoactive Yellow Protein.
Wed February 21 13.30h Robert van Leeuwen Basics of TD-DFT
Fri February 9 13.30h Thomas la Cour Jansen Polarization Selectivity in Non-Linear Raman Response of Liquids.
Fri January 26 13.30h Liviu Hozoi/Robert van Leeuwen Proefpraatjes Lunteren
Fri January 19 13.30h Rosanna Telesca Circa pilam amentem vocatam fullerenum


Date Time Person(s) Title
Fri December 15 13.30h Paul de Boeij Looking for Excitons in TDDFT
Fri December 8 11.00h Coen de Graaf
(Univ. de Tarragona, España)
Magnetic Interactions and Spectroscopy of Defects by Cluster Model Calculations
Mon December 4 13.30h Piet van Duijnen The Direct Reaction Field Approach
Fri November 10 16.00h Meta van Faassen Colloquium.Theoretical Interpretation of X-ray Absorption Near-Edge Spectra.
Thu November 2 10.30h Marcel Swart /
Marieke van den Bosch
Proefpraatje NWO/Unilever-meeting Nov 7.
Thu October 15 13.30h Meta van Faassen New Symmetry Routines in ADF.