Sektionen for Teoretisk Kemi

Bestyrelse | Pris for bedste teoretisk kemisk bachelorrapport | Efterårsmøder | Vedtægter


Bestyrelsen

Stephan P. A. Sauer (formand)
Professor (MSO)
Kemisk Institut
Københavns Universitet
Universitetsparken 5
DK-2100 København
Tlf. 3532 0268
E-mail: sauer@kiku.dk

Jacob Kongsted
Professor
Institut for Fysik og Kemi
Syddansk Universitet
Campusvej 55
DK-5230 Odense M
Tlf. 6550 2304
E-mail: kongsted@ifk.sdu.dk

Ove Christiansen
Professor
Kemisk Institut
Aarhus Universitet
Langelandsgade 140
DK-8200 Aarhus
Tlf. 8942 3831
E-mail: ove@chem.au.dk


Pris for bedste teoretisk kemisk bachelorrapport

  • 2016: Peter Reinholdt, Syddansk Universitet, for hans projekt Polarizable Density Embedding – exploring the performance of a new multiscale method
  • 2015: Niels Kristian Madsen, Aarhus Universitet, for hans projekt Tensor Decompositin and Electronic Coupled Cluster Theory
  • 2014: Mads Bøttger Hansen, Aarhus Universitet, for hans projekt Tensor Decomposition and Vibrational Coupled Cluster Theory
  • 2012: Stine Tetzschner Olsen, KU, for hendes projekt A Computational Approach Molecular Single Electron Transistors (se Dansk Kemi 93, nr. 10, side 10 (2012)

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Fall Meeting of the Division for Theoretical Chemistry 2017

with GENERAL ASSEMBLY

Friday 3rd November 2017

Auditorium 2

University of Copenhagen, H. C. Ørsted Institute, Universitetsparken 5, 2100 København Ø

  

Organizer:                     Stephan P. A. Sauer, KU

Program

12:00 – 12:50

Sandwiches (for members of the society)

13:00 – 13:45

Chiara Cappelli (Scuola Normale Superiore, Pisa, Italy)

A Fully Polarizable Embedding Model for Molecular Spectroscopy of Aqueous Solutions

13:45 – 14:15

Weria Pezeshkian (University of Southern Denmark)

Membrane mediated interactions between proteins

14:15 – 14:45

Thomas Østergaard (University of Copenhagen)

Modeling of electrolyte oxidation on transition metal oxides in Li-ion batteries

14:45 – 15:15

Coffee break (for members of the society)

15:15 – 15:45

Bachelor award ceremony and lecture

15:45 – 16:15

Gunnar A. Schmitz (Department of Chemistry, Aarhus University)

Using Gaussian Process Regression for potential energy surfaces or how to make an educated guess

16:15 – 17:00

Sonia Coriani (Denmarks Technical University)

Developing Theoretical Beamlines for Modern Experiments

17:00 – 18:00

General Assembly

(Suggestions for the agenda and names of candidates for the board can be sent to the board: sauer@kiku.dk until 20. October)

18:00 – 20:00

Dinner

(for members of the society)

 

Registration        

until 23. October via e-mail

   

to Stephan P. A. Sauer (sauer@kiku.dk) with the following information:

Subject: Registration to the Fall Meeting of the Division for Theoretical Chemistry

Name:

Institution:

E-mail & phone number:

Member: Yes/No

Student: Yes/No

Dinner: Yes/No (Yes, requires the transfer of 150 kr. to the following bank account:

 

Danske Bank IBAN kontonummer: DK8330000005530695)

 

Registered Participants

(until 1. November 2017)

1 Chiara Cappelli Scuola Normale Superiore, Pisa, Italy
2 Weria Pezeshkian SDU
3 Thomas Mandal Østergaard KU
4 Anna Kristina Schnack-Petersen KU
5 Gunnar A. Schmitz AU
6 Sonia Coriani DTU
7 Stephan P. A. Sauer KU
8 Gemma Solomon KU
9 Pier Paolo Poier AU
10 Jonas Elm AU
11 Jacob Kongsted SDU
12 Kurt V. Mikkelsen KU
13 Hans Jørgen Aagaard Jensen SDU
14 Peter Reinholdt SDU
15 Erik Kjellgren SDU
16 Dalibor Hršak SDU
17 Sven Kähler AU
18 Phillip W. K. Jensen KU
19 Jens Vive Kildgaard DTU
20 Mia Harring Hansen KU
21 Marlene Madsen AU
22 Maximillien Ambroise AU
23 Frank Jensen AU
24 Sten Rettrup KU
25 Luna Zamokaite KU
26 Anders Skovbo Gertsen KU
27 Hadeel Moustafa KU
28 Mads Bøttger Hansen AU
29 Niels Kristian Madsen AU
30 Nicolai Ree KU
31 Rasmus Faber DTU
32 Emil Lund Klinting AU
33 Andreas Lynge Vishart KU
34 Jan Rossmeisl KU
35 Luca Silvioli KU
36 Logi Arnarson KU
37 Hao Wan KU
38 Jack Kirk Pedersen KU
39 Thomas Anthony Andreas Batchelor KU
40 Alexander Bagger KU
41 Ida Marie Ingmer Boye KU
42 Spyridon Divanis KU
43 Bjarke Arnskjær Hastrup KU
44 Tugce Kutlusoy KU
45 Manuel Saric KU
46 Maria Harris Rasmussen KU
47 Oliver Christensen KU
48 Mette Lützen Hoff Kjeldsen KU
49 Frederik Cornelius Østergaard KU
50 Shabnam Oghbaie Lunds Universitet
51 Casper Steinmann Aalborg
52 Ian H. Godtliebsen AU
53 Carl Nyeland KU
54 Andreas Nyvang AU
55 Jimmy Charnley Kromann KU
56 Jan Jensen KU
57 Erik D. Hedegård Lunds Universitet
58 Ilia Solov'yov SDU
59 Ove Christiansen AU
60 Casper Voigt Winder KU
61 Niels Engholm Henriksen DTU
62 Matyas Papai DTU
63 Mats Simmermacher DTU
64 Jeppe Olsen AU
65 Patrick Alexander Aggelund KU
66 Gianluca Levi DTU
67 Marta Lopez Vidal DTU
68 Klaus B. Møller DTU
69 Benjamin Normann Frandsen KU
70 Andreas Skriver Olsen KU
71 Emil Vogt KU
72 Lauge Thorsen KU
73 Thorsten Hansen KU

 

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Fall Meeting of the Division for Theoretical Chemistry 2016

with GENERAL ASSEMBLY

Friday 4th November 2016

Auditorium 2

University of Copenhagen, H. C. Ørsted Institute, Universitetsparken 5, 2100 København Ø

  

Organizer:                     Stephan P. A. Sauer, KU

Program

12:00 – 12:50

Sandwiches in front of auditorium 2 (for registered participants)

13:00 – 13:45

Per-Ola Norrby (AstraZeneca)

Predicting Chemical Reaction Selectivity

13:45 – 14:15

Mátyás Imre Pápai (Department of Chemistry, Technical University of Denmark)

Controlling the Photoexcited Decay of Fe(II)-N-Heterocyclic Carbene Complexes Through Structural Modifications

14:15 – 14:45

Lars Andersen Bratholm (Department of Chemistry, University of Copenhagen)

Determination of protein structure and dynamics from quantum-mechanics derived chemical shieldings

14:45 – 15:30

Coffee break (for registered participants)

15:30 – 16:00

Bachelor award ceremony and lecture

16:00 – 16:30

Andrea Coletta (Department of Chemistry, Aarhus University)

Studying Allosteric effects on Macromolecules with Molecular Dynamics: Information Theory approach

16:30 – 17:00

Kasper Mackeprang (Department of Chemistry, University of Copenhagen)

Local Mode Perturbation Theory

17:00 – 18:00

General Assembly

(Suggestions for the agenda and names of candidates for the board can be sent to the board: sauer@kiku.dk until 21. October)

18:00 – 20:00

Dinner in C305

(for registered participants)

 

Registration        

until 21. October via e-mail

(free for students and

for members of the Society

and invited speakers,

otherwise the fee is 250 kr.)

 

to Stephan P. A. Sauer (sauer@kiku.dk) with the following information:

Subject: Registration for the Fall Meeting of the Division for Theoretical Chemistry

Name:

Institution:

E-mail & phone number:

Member: Yes/No:

Dinner: Yes/No:

 

Registered Participants

(until 13. September 2016)

1 Per-Ola Norrby AstraZeneca
2 Mátyás Imre Pápai DTU
3 Lars Andersen Bratholm KU
4 Andrea Coletta AU
5 Kasper Mackeprang KU
6 Stephan P. A. Sauer KU
7 Lina Nåbo SDU
8 Diana Madsen AU
 9 Bjarne Andresen KU 
10  Anders Larsen KU
11  Jacob Kongsted SDU
12  Sven Kähler KU 
13  Sten Rettrup KU 
14  Kasper Kristensen AU 
15  Thomas Kjærgaard AU 
16  Hans Jørgen Aagard Jensen SDU 
17  Freja Eilsø Storm KU 
18  Jens Vive Kildgaard KU
19  Anders Skovbo Gertsen KU 
20  Mats Simmermacher DTU 
21  Gunnar Schmitz AU 
22  Mia Harring Hansen KU
23  Birgitte Olai Milhøj KU 
24  Jimmy Charnley Kromann KU
25 Jonas Elm University of Helsinki
26 Johan Schmidt KU
27 Jógvan Magnus Olsen SDU
28 Niels Kristian Madsen AU
29 Ida Marie Ingmer Boye KU
30 Mads Koerstz Madsen KU
31 Idunn Prestholm KU
32 Mette Lützen Hoff Kjeldsen KU
33 Marc Hamilton Garner KU
34 Peter Reinholdt SDU
35 Carl Nyeland KU
36 Gianluca Levi DTU
37 Tilmann Bodenstein AU
38 Andreas Nyvang AU
39 Mostafa Abedi DTU
40 Emil Lund Klinting AU
41 Ove Christiansen AU
42 Ian H. Godtliebsen AU
43 Frank Jensen AU
44 Pier Paolo Poier AU
45 Mads Bøttger Hansen AU
46 Rasmus V. Otkjær KU
47 Erik Kjellgren SDU
48 Anne Schou Hansen KU
49 Jack Kirk Pedersen KU
50 Kristian Holten Møller KU
51 Kurt V. Mikkelsen KU
52 Elaheh Sedghamiz AU
53 Thorsten Hansen KU
54 Hadeel Moustafa KU
55 Rasmus Faber KU
56 Max Waters KU
57 Felipe Poulsen KU
58 Jan H. Jensen KU
59 Nicolai Ree KU
60 Klaus B. Møller DTU
61 Jens Heide Wallberg KU
62 Emil Vogt KU
63  Pi Haase KU
64 Benjamin Normann Frandsen KU
65 Thomas Gunnarsson SDU
66 Kasper Primdal Lauritzen KU
67 Henrik Frank Pitzner-Frydendahl KU
68 Malte Frydenlund Jespersen KU
69 Phillip W. K. Jensen KU
70 Erik D. Hedegård Lund
71 Lilli I. Ø. Kristensen KU
72 Julie Stendevad SDU
73 Luca de Vico KU
74 Jacob Lykkebo Jørgensen KU
75 Morten Steen Nørby SDU

 

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Fall Meeting of the Division for Theoretical Chemistry 2015

with GENERAL ASSEMBLY

Friday 30th October 2015

Auditorium 2

University of Copenhagen, H. C. Ørsted Institute, Universitetsparken 5, 2100 København Ø

  

 

Organizer:                     Stephan P. A. Sauer, KU

Program

12:00 – 12:50                    Lunch with sandwiches in front of Auditorium 2 (for registered participants)

13:00 – 13:45                    Poul Georg Moses (Haldor Topsøe)
                                          The impact of theoretical chemistry on industrial catalysis

13:45 – 14:15                    Carolin König (Department of Chemistry, Aarhus University)
                                          Generation and exploitation of locality in vibrational calculations

14:15 – 14:45                    Mikkel Strange (Department of Chemistry, University of Copenhagen)
                                          Calculation without computation:
                                          predicting molecular conductance from the chemical structure alone

14:45 – 15:15                    Coffee break (for registered participants)

15:15 – 15:45                    Bachelor award ceremony and lecture

15:45 – 16:30                    Jeppe Olsen (Department of Chemistry, Aarhus University)
                                          Novel methods for non-orthogonal orbitals with applications to the chromium dimer and trimer

16:30 – 17:00                    Patrick Ettenhuber (Department of Chemistry, Aarhus University)
                                          Implementing correlation methods for the computers of tomorrow

17:00 – 18:00                    General Assembly 
                                          (Suggestions for the agenda and names of candidates for the board can be sent to the board 
                                           at: sauer@kiku.dk until 15. October)

18:00 – 20:00                    Dinner in C305 (for registered participants)   

  

Sponsored by

 

Registration                    (free for BSc or MSc students, for members of the Society and invited speakers)
                                        until 15. October via e-mail to Stephan P. A. Sauer (sauer@kiku.dk)
                                        with the following information:

                                        Subject: Registration to the Fall Meeting of the Division for Theoretical Chemistry
                                        Name:
                                        Institution:
                                        E-mail & phone number:
                                        Member: Yes/No
                                        Dinner: Yes/No

Registered Participants

(until 26. October 2015)

1 Poul Georg Moses Haldor Topsøe
2 Carolin König AU
3 Mikkel Strange KU
4 Jeppe Olsen AU
5 Patrick Ettenhuber AU
6 Stephan P. A. Sauer KU
7 Casper Steinmann SDU
8 Lars Hemmingsen KU
9 Bjarne Andresen KU
10 Mats Simmermacher DTU
11 Sten Rettrup KU
12 Kristoffer E. Johansson KU
13 Zhiwen Shi KU
14 Selvaraj Sengottiyan SDU
15 Jonas Elm University of Helsinki
16 Xiaozhou Li KU
17 Niels Engholm Henriksen DTU
18 Alessandro Pirrotta KU
19 Lina Nåbo SDU
20 Kasper Primdal KU
21 Freja Eilsø Storm KU
22 Benjamin Normann Frandsen KU
23 Rie Nielsen KU
24 Cecilie Thomsen KU
25 Mette Lützen Hoff Kjeldsen KU
26 Marc Hamilton Garner KU
27 Yang Min Wang AU
28 Janus Juul Eriksen AU
29 Mads Bøttger Hansen AU
30 Ian H. Godtliebsen AU
31 Pablo Baudin AU
32 Frank Jensen AU
33 Diana Madsen AU
34 Anders Skovbo Gertsen KU
35 Jacob Kongsted SDU
36 Ove Christiansen AU
37 Emil Lund Klinting AU
38 Kurt V. Mikkelsen KU
39 Martin Andersson KU
40 Klaus B. Møller DTU
41 Niels Kristian Madsen AU
42 Rasmus V. Otkjær KU
43 Sofie Gottfredsen KU
44 Ivan Hansen  
45 Pi Haase KU
46 Jimmy Charnley Kromann KU
47 Sven Kähler AU
48 Rasmus Faber KU
49 Hans Jørgen Aagard Jensen SDU
50 Martin Hangaard Hansen DTU
51 Thomas Østergaard KU
52 Manuel Saric DTU
53 Evanildo G. Lacerda Jr. KU
54 Kasper Mackeprang KU
55 Christian Dirk Buch KU
56 Jens Heide Wallberg KU
57 Zeina Maroun KU
58 Phillip W. K. Jensen KU
59 Carl Nyeland KU
60 Malte Frydenlund Jespersen KU
61 Thorsten Hansen KU
62 Alessandro Silvestri KU
63 Lilli I. Ø. Kristensen KU
64 Mia H. Hansen KU
65 Anders S. Christensen University of Wisconsin-Madison
66 Gemma Solomon KU
67 Johan Schmidt KU
68 Tim Steska Philipps-Universität Marburg
69 Anne Schou Hansen KU
70 Kasper Kristensen AU
71 Henrik F. Pitzner-Frydendahl KU
72 Emil Andersen KU
73 Thomas Kjærgaard AU
74 Mátyás Papai DTU
75 Jacob Lykkebo Jørgensen KU
76 Sofie Jakobsen AU
77 Ivano Castelli KU

 

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Fall Meeting of the Division for Theoretical Chemistry 2014

with GENERAL ASSEMBLY

Friday 31st October 2014

Auditorium 3

University of Copenhagen, H. C. Ørsted Institute, Universitetsparken 5, 2100 København Ø

Organizer:                     Stephan P. A. Sauer, KU

Program

12:00 – 13:00                     Lunch with sandwiches in front of Auditorium 3 (free for members)

13:00 – 13:45                     Kurt Stokbro (QuantumWise)
                                          QuantumWise: A danish company developing commercial software for quantum simulations

13:45 – 14:15                     Thomas Kjærgaard (Department of Chemistry, Århus University)
                                           The GPU accelerated Divide Expand Consolidate scheme

14:15 – 14:45                     Jonas Elm (Department of Chemistry, University of Copenhagen)
                                           Computational Approaches for Probing the Formation and Properties of Atmospheric Molecular Clusters

14:45 – 15:30                     Coffee break

15:30 – 16:00                     Bachelor award ceremony and lecture

16:00 – 16:30                     Luca de Vico (Department of Chemistry, University of Copenhagen)
                                           Pushing the Boundaries of Computational Photochemistry

16:30 – 17:00                     Tina Dahlerup Poulsen (DTU)
                                           A Computational chemist in the pharmaceutical industry and beyond

17:00 – 18:00                     General Assembly

18:00 – 20:00                     Dinner in C305 (free for members)

 

Registration:              until 15. October via e-mail to sauer at kiku.dk

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Efterårsmøde af Sektionen for Teoretisk Kemi 2013

med GENERALFORSAMLING

Fredag den 11. oktober 2013

Auditorium 3

Københavns Universitet, H. C. Ørsted Institut, Universitetsparken 5, 2100 København Ø

Organisator:                     Stephan P. A. Sauer, KU

Program

12:00 – 13:00                     Frokost med sandwich og smørrebrød i vandrehallen

13:00 – 13:45                     Bjørk Hammer (Aarhus University, Physics & Astronomy)
                                          Asymmetric reactions on surfaces

13:45 – 14:30                     Thorsten Hansen (University of Copenhagen, Chemistry)
                                           2D Electronic Spectroscopy of Energy Transfer in Photosynthetic Antenna Complexes

14:30 – 15:00                     Elvar Örn Jónsson (CAMD, DTU)
                                           Quantum Chemistry and Charge Transfer in GPAW

15:00 – 15:30                     Kaffepause

15:30 – 16:15                     Ilia A. Solov'yov (SDU, Physics, Chemistry & Pharmacy)
                                           Biophysical Mechanism of Avian Magnetoreception

16:15 – 16:45                     Julie Grouleff (Aarhus University, Chemistry)
                                           Membrane transporter proteins under the computational microscope

16:45 – 17:15                     Erik D. Hedegård (SDU, Physics, Chemistry & Pharmacy)
                                           Prediction of spectroscopic parameters for bio-organic and bio-inorganic intermediates in complex systems

17:20 – 18:00                     Generalforsamling

18:00 – 20:00                     Aftensmad i C305

 

Tilmelding:              Alle er velkommen. Tilmelding til spisning var senest den 1. oktober

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Efterårsmøde af Sektionen for Teoretisk Kemi 2012

med GENERALFORSAMLING

Fredag den 12. oktober 2012

Auditorium 2

Københavns Universitet, H. C. Ørsted Institut, Universitetsparken 5, 2100 København Ø

Organisator:                     Stephan P. A. Sauer, KU

Program

12:00 – 13:00                     Frokost med sandwich og smørrebrød i vandrehallen

13:00 – 13:45                     Karsten Wedel Jacobsen (CAMD, DTU)
                                          Atomic-scale materials design

13:45 – 14:30                     Kasper Kristensen (Århus Universitet)
                                           MP2 energy and density for large molecular systems using the Divide-Expand-Consolidate scheme

14:30 – 15:00                     Jógvan Magnus Olsen (SDU)
                                           Optical Properties of Large Systems through Polarizable Density Embedding

15:00 – 15:30                     Kaffepause

15:30 – 16:15                     Stefan Knecht (SDU)
                                           A novel approach to molecular excited states by means of multiconfigurational TD-DFTbased on range separation

16:15 – 16:45                     Asmus Dohn (DTU)
                                           Dynamics of transition metal complexes in solution: QM/MM studies with GPAW

16:45 – 17:15                     Vaida Arcisauskaite (Københavns Universitet)
                                           Development of a computational tool for reliable interpretation of NMR and PAC spectroscopic data in Hg(II) chemistry

17:30 – 18:00                     Ekstraordinær Generalforsamling

18:00 – 20:00                     Aftensmad i C305

 

Tilmelding:              Alle er velkommen. Tilmelding til spisning var senest den 1. oktober

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Efterårsmøde af Sektionen for Teoretisk Kemi 2011

med GENERALFORSAMLING

Fredag den 28. oktober 2011

Auditorium 2

Københavns Universitet, H. C. Ørsted Institut, Universitetsparken 5, 2100 København Ø

Organisator:                     Stephan P. A. Sauer, KU

Program

12:00 – 13:00                     Frokost med sandwich og smørrebrød i vandrehallen

13:00 – 13:45                     Ulf Ryde (Lund Universitet)
                                          Comparison and improvements of methods to calculate ligand binding affinities

13:45 – 14:30                     Susanne Salzmann (Århus Universitet)
                                           Molecular Dynamics studies on the 'Tick-over' of Complement Component 3

14:30 – 15:00                     Patrik Rydberg (Københavns Universitet - Farma)
                                           Prediction of drug metabolism - from quantum chemistry to cheminformatics

15:00 – 15:30                     Kaffepause

15:30 – 16:15                     Gemma Solomon (Københavns Universitet - Nat)
                                           Developing chemical intuition for molecular electron transport

16:15 – 16:45                     Thomas B. Pedersen (Oslo Universitet)
                                           Lagrangian formulation of the random phase approximation to electron correlation

16:45 – 17:15                     Jan H. Jensen (Københavns Universitet - Nat)
                                           Use of IT and simulations in teaching

17:30 – 18:00                     Ekstraordinær Generalforsamling
(Forslag til dagsorden kan sendes til bestyrelsen: sauer@kiku.dk)

18:00 – 20:00                     Aftensmad i C305

 

Tilmelding:              Alle er velkommen. Tilmelding til spisning var senest den 1. oktober

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Vedtægter for Sektionen for Teoretisk Kemi

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