Conference Program "Non Covalent Interactions" - STC 2018
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54th Symposium on Theoretical Chemistry
„Non‐Covalent Interactions“
Conference Program
(no abstracts)
17. – 20. September 2018, Halle (Saale)
https://stc2018.de/
Impressum STC Organizing Team, 10.09.2018 Prof. Dr. Daniel Sebastiani Institut für Chemie Naturwissenschaftliche Fakultät II Martin-Luther-Universität Halle–Wittenberg von-Danckelmann-Platz 4 06120 Halle (Saale) Germany ii
Contents
I Conference Information
1 Information from A to Z . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
2 Program
2.1 Venue . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.2 Schedule . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
2.3 Excursions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
3 List of Talks / Posters
3.1 List of Invited Talks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
3.2 List of Contributed Talks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
3.3 List of Posters – Session A . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.4 List of Posters – Session B . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
4 List of Participants . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
5 Credits . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 49
iiiPart I.
Conference Information
11. Information from A to Z
AGTC Meeting
The meeting of the “Arbeitsgemeinschaft Theoretische Chemie” (AGTC) will take
place on Monday evening, 18:10 – 18:50, in the Auditorium Maximum (Universitäts-
platz 1).
Airport
The Leipzig–Halle airport (LEJ) is very close to Halle (Saale). It can be reached from
Halle main station with the S5 and S5X trains (direction: Zwickau) in 12 minutes.
These trains go twice an hour.
Book of Abstracts
The book of abstract is included in the conference book, but this is the short version
without abstracts. Please download the full conference book. As already practiced at
the STC conferences of the last years, we do not offer printed copies of the conference
book. If you would like to have a printed version, we recommend printing it before
your travel to Halle.
Charging Mobile Devices
see Power
Child Care
We offer free child care during the conference (Monday morning until Thursday
noon). If you are interested in our child care program, please contact us at your
earliest convenience.
Coffee Breaks
All coffee breaks (see schedule) take place in the Auditorium Maximum (Universitäts-
platz 1), next to the lecture hall. We offer coffee, tea, softdrinks, and a selection of
cookies in each of the coffee breaks.
Conference Desk
The conference desk is located in the Melanchthonianum (Universitätsplatz 9, room
“Medienraum”), close to the entrance. It will be continuously staffed from 15:00 to
20:00 on Sunday, from 9:00 to 18:00 on Monday till Wednesday, and from 9:00 till
14:00 on Thursday.
31. Information from A to Z
Conference Dinner
The conference dinner takes place on Wednesday, 19.09.2018, from 19:00 till 23:00
in the “Dormero Hotel Rotes Ross” (Leipziger Straße 76). You will require your name
badge to enter. The food is for free, and standard drinks (beer, wine, softdrinks) are
free until 22:00. Starting from 22:00, all drinks have to be paid.
Excursions
The excursions take place on Wednesday afternoon, starting at 15:00. All excursions
are covered by the conference fee (no additional cost). Sign-in to the excursions is
handled at the conference registration. The number of participants is limited for
some excursions. Please pick one single “excursion ticket” at the conference desk.
For a list of excursions, please see page 16.
Lunch
In your conference bag, you will receive lunch vouchers for Monday till Wednesday.
These are valid in the “Harzmensa” (Harz 41) and include one meal (not including
drinks/desserts) per day.
Medical Service
In case of medical emergencies, please immediately call phone number 112 for first
aid. If you require less urgent medical aid, please contact the conference desk.
Participants
There are 291 participants registered for the STC 2018. You can find a list of partici-
pants on page 37.
Poster Sessions
The poster sessions will take place on Monday and Tuesday evening (19:00 – 22:00)
in the Melanchthonianum (Universitätsplatz 9). We will offer a selection of alcoholic
and non-alcoholic drinks as well as snacks (“belegte Brötchen”) during both poster
sessions. Posters with odd numbers are scheduled for session A on Monday; posters
with even numbers will be presented in session B on Tuesday. Posters should be in
A0 portrait format. Please put your poster to the wall during the afternoon before
the session in which your poster is scheduled. Please take off your poster at latest in
the morning after your session. Posters which are left at the wall at lunch time will
be disposed without further notice.
Poster Slam
We will have a so-called ”poster slam“ directly before each poster session (see sched-
ule), where every presenting author has the chance to advertise his or her poster to
the full audience with a few words. This short presentation will have a length of 60
seconds per participant, and uses one single slide, which had to be handed in before
the conference. 22 persons registered for the poster slam.
Power
For your convenience, we installed power distributor sockets in many different seat
rows within the Audimax, where the lectures take place. Therefore, you will be able
to charge your electronic devices during the talks. If you don’t need electricity, please
do not occupy the places close to the distributor sockets.
4Public Transport
Halle (Saale) is a relatively small city, and the conference venue is located directly in
the city center. Therefore, you will probably not need to use the public transport (e. g.,
walking from the main station to the conference venue takes around 20 minutes).
Otherwise, you should buy an “Einzelfahrkarte” for 2.30 e, which is valid for one
hour within the whole city of Halle. Please note that there are frequent ticket controls
in the trams.
Presentations
see Talks
Printing
We do not offer poster printing service for participants of the conference. As the
conference center is located directly in the city center, there are several copy shops
within a few hundred meters of the venue.
Registration
Registration takes place at the conference desk, which is located in the Melanchtho-
nianum (Universitätsplatz 9, room “Medienraum”), close to the entrance. It will be
staffed from 15:00 to 20:00 on Sunday, from 9:00 to 18:00 on Monday till Wednes-
day, and from 9:00 to 14:00 on Thursday.
Restaurants
As the conference center is located directly in the city center, there are plenty of
restaurants within a few hundred meters of the venue. Some restaurants and bars
which are suitable for larger groups of people are marked in the map on page 8.
Schedule
see page 9
Talks
The conference program includes 11 invited talks and 32 contributed talks, which
were selected from over 100 applications. Please understand that we had to reject
even some very promising talks due to the large interest. All talks take place in
the Auditorium Maximum (Universitätsplatz 1). Invited talks are scheduled for 30
minutes talk and 10 minutes discussion (40 minutes in total). Contributed talks are
scheduled for 15 minutes talk and 5 minutes discussion (20 minutes in total). Please
strictly adhere to these maximum times.
Speakers please upload their talks to the presentation computer in the break before
their session. Own laptops may be used if really required (connection via HDMI
only). Audio playback is not possible.
51. Information from A to Z
Taxi Companies
Below, you find the phone numbers of some local taxi companies (without ranking):
Taxi Halle +49345 525252
Taxi Wienecke +49345 5200022
Taxi Kobsch +49345 5606222
Taxi Peschke +4934602 20754
Taxi Kremmer +49345 5323452
Taxi Banse +49345 5601982
Venue
see page 7
Weather Forecast
The 10-day weather forecast for Halle (Saale) indicates temperatures of above 20 ◦ C
and a low probability of precipitation during the conference. Sounds good. Consider
bringing your swimsuit :-)
Welcome Reception
An informal welcome reception will take place on Sunday evening, 18:00 – 20:00, in
the “Stadthaus” (Marktplatz 2). There, we offer sparkling wine, orange juice, and
pretzels to all participants which already have arrived (included in the conference fee).
WLAN
In both the Audimax (where the lectures and coffee breaks take place) and the
Melanchthonianum (where the poster sessions are located) you can use WLAN to
access the internet. You can either use Eduroam or our conference network. For
the latter, connect to the network “event-net”, open your web browser, and enter
user name “stc2018@uni-halle.de” and password “atxt2o3Z”. Please note that the
conference network is not encrypted and should not be used for sensitive data.
62. Program
2.1. Venue
The conference venue of the STC 2018 is located directly in the city center of Halle (Saale):
• The lectures and coffee breaks will take place in the “Auditorium Maximum”
(“Audimax”, Universitätsplatz 1).
• The registration and poster sessions will take place in the “Melanchthonianum”,
which is directly opposite to the Auditorium Maximum (Universitätsplatz 9, room
“Medienraum”). There, also the conference desk can be found, which is
continuously staffed from 15:00 to 20:00 on Sunday, from 9:00 to 18:00 on Monday
till Wednesday, and from 9:00 till 14:00 on Thursday.
• The informal welcome reception on Sunday evening will take place in the
“Stadthaus Halle” (Marktplatz 2).
• You will receive lunch vouchers for the “Harzmensa”, which is located a few
hundred meters north of the conference venue (Harz 41).
• The conference dinner will be located in the “Dormero Hotel Rotes Ross”
(Leipziger Straße 76).
The map on the next page shows these places. There, also some restaurants and bars which
are suitable for large groups of people are suggested.
You can find an interactive map on our conference homepage (section “Location & Travel”),
where the above locations are highlighted by markers.
https://stc2018.de/
72. Program
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Copyright © https://stc2018.de/index.php
STC 2018 organization team
82.2. Schedule
2.2. Schedule
92. Program
The author names are links to the list of participants. The contribution numbers and titles
are links to the book of abstracts. Click to jump to the corresponding sections.
Sunday, 16. September 2018
15:00 – 20:00 Registration (Melanchthonianum, Universitätsplatz 9)
18:00 – 20:00 Welcome Reception (Stadthaus, Marktplatz 2)
Monday, 17. September 2018
Session Chair: Daniel Sebastiani
8:50 – 9:00 Opening
Exploring Solvated Electrons by Explosive
9:00 – 9:40 I1 Pavel Jungwirth as well as Non-Explosive Experiments and
Simulations
QM/QM Models of a Molecular Mechanism
Jan Philipp
9:40 – 10:00 C1 Controlling Photoprotective Quenching in
Götze
Higher Plants
Improved Partitioning of Biomolecules for
10:00 – 10:20 C2 Mario Wolter Quantum-Chemical Embedding Calculations
Based on Graph Theory
10:20 – 10:50 Coffee Break
Session Chair: Daniel Sebastiani
Chirality and Electron Transition Current
10:50 – 11:30 I2 Laurence Nafie Density in Molecular Vibrations: VCD and
ROA
Beyond Rosenfeld Equation: Computation
11:30 – 11:50 C3 Dominik Sidler of Vibrational Circular Dichroism Spectra
for Anisotropic Solutions
Michael On the Theoretical Optimization of
11:50 – 12:10 C4
Springborg Properties
12:10 – 13:40 Lunch Break
102.2. Schedule
Session Chair: Pavel Jungwirth
Competing Interactions in Ionic Liquids:
When Cooperative Hydrogen Bonding
13:40 – 14:20 I3 Ralf Ludwig
Overcomes Coulomb Repulsion Between
Ions of Like Charge
Hybrid Exchange Density Functionals
14:20 – 14:40 C5 Hilke Bahmann
within the Local Range Separation Scheme
Global Geometry Optimization of Molecular
14:40 – 15:00 C6 Bernd Hartke
Assemblies on Surfaces
15:00 – 15:30 Coffee Break
Session Chair: Pavel Jungwirth
Denis Molecular Understanding of
15:30 – 16:10 I4
Andrienko Organic-organic Interfaces and Mixtures
Proton Transfer Mechanisms in Basic
16:10 – 16:30 C7 Matti Hellström Solutions and at the Oxide/Water Interface
Revealed by Neural Networks
Ab Initio Anisotropic Displacement
16:30 – 16:50 C8 Janine George
Parameters of Molecular Crystals
Strain and Non-covalent Interactions as
16:50 – 17:10 C9 Ralf Tonner
Driving Forces for Surface Reactivity
17:10 – 17:40 Coffee Break
17:40 – 18:10 Poster Slam A
18:10 – 18:50 AGTC Meeting
19:00 – 22:00 Poster Session A (odd numbers)
112. Program
Tuesday, 18. September 2018
Session Chairs: Leticia González & Christian Ochsenfeld
9:00 – 9:40 Hellmann Award
9:40 – 10:20 Hückel Award
10:20 – 10:50 Coffee Break & “Sekt-Empfang”
Session Chair: Ricardo Mata
Coupled-Cluster Treatment of Molecular
10:50 – 11:10 C10 Thomas Jagau
Strong-Field Ionization
Analytical Gradient for a Pair Natural
Orbital-based Local MP2 Method, and for
11:10 – 11:30 C11 Peter Pinski
Faster Double-hybrid Density Functional
Geometry Optimizations
On the Importance of Choosing an
11:30 – 11:50 C12 Michael Roemelt Adequate Active Space for Large-Scale
Multireference Calculations
Closed-shell Paramagnetism Revisited: A
Stella
11:50 – 12:10 C13 Low-field Effect Due to a Strong-field
Stopkowicz
Three-state Avoided Crossing
12:10 – 13:40 Lunch Break
Session Chair: Ralf Ludwig
Water at Interfaces: Structure and
Marialore
13:40 – 14:20 I5 Vibrational Spectroscopy from ab initio
Sulpizi
Simulations
Conceptual Framework of Molecular
14:20 – 14:40 C14 Ganna Gryn’ova
Electronics
Richard Hierarchical Method to Determine the
14:40 – 15:00 C15
Henchman Entropy of Molecular Systems
15:00 – 15:30 Coffee Break
122.2. Schedule
Session Chair: Ralf Ludwig
15:30 – 16:10 I6 Michael Thoss Electron Transport in Molecular Junctions
Twist and Shine: Organic TADF Emerges
Jan-Michael from the Interplay of Non-covalent
16:10 – 16:30 C16
Mewes Interactions, Triplet-exciton Delocalization,
and Post Franck-Condon Effects
16:30 – 16:50 C17 Wolfgang Quapp Simple Models for Mechanochemistry
16:50 – 17:20 Coffee Break
Session Chair: Daniel Sebastiani
Applying Quantum Chemistry to Reactivity
17:20 – 17:40 C18 Jan Wilhelm
in the Condensed Phase
17:40 – 18:00 C19 Gerd Berghold Digital Finance at Deutsche Bahn AG
18:00 – 18:20 C20 Alfred Blume History of Chemistry in Halle
18:20 – 18:50 Poster Slam B
19:00 – 22:00 Poster Session B (even numbers)
Wednesday, 19. September 2018
Session Chair: Michael Thoss
Non-covalent Interactions: from Gas Phase
9:00 – 9:40 I7 Ricardo Mata
Benchmarks to Communication in Enzymes
Neural Networks Trained on Ab-initio Data
Julia Maria
9:40 – 10:00 C21 for Executing Surface Hopping Molecular
Westermayr
Dynamics
Christian Structural Basis of the Red/Green Spectral
10:00 – 10:20 C22
Wiebeler Tuning in the Cyanobacteriochrome Slr1393
10:20 – 10:50 Coffee Break
132. Program
Session Chair: Michael Thoss
Vibrational Circular Dichroism Spectra
Rodolphe
10:50 – 11:30 I8 From First-Principle Molecular Dynamics
Vuilleumier
Simulations
Non-zero Electron Current Densities for the
Vibrating Hydrogen Molecular Ion in a
11:30 – 11:50 C23 Ingo Barth
Single Electronic Born-Oppenheimer
Ground State
Hossam The Mechanism of Overhauser Dynamie
11:50 – 12:10 C24
Elgabarty Nuclear Polarization in Insulating Solids
12:10 – 13:40 Lunch Break
Session Chair: Anna Krylov
Teaching New Tricks to an Old Dog to
13:40 – 14:20 I9 Thomas Kühne Quantify the Degree of Covalency of
Hydrogen Bonding
DFT-D4: An Accurate and Generally
Eike
14:20 – 14:40 C25 Applicable Tight-binding Based Dispersion
Caldeweyher
Correction for Density Functional Theory
Thomas Statistical Analysis of Semiclassical
14:40 – 15:00 C26
Weymuth Dispersion Corrections
15:00 – 19:00 Excursions
19:00 – 23:00 Conference Dinner (Dormero Hotel “Rotes Ross”, Leipziger Straße 76)
Please note:
• You will need your name badge to enter.
• The food is for free.
• Standard drinks (beer, wine, softdrinks) are free from 19:00
to 22:00. Starting from 22:00, all drinks have to be paid.
142.2. Schedule
Thursday, 20. September 2018
Session Chair: Thomas Kühne
Gerhard Molecular simulations of lipid membrane
9:00 – 9:40 I10
Hummer sensing
Can You Do More? – Yes! Quantum Dot
9:40 – 10:00 C27 Annika Bande
Inter-Coulombic Decay with Three Electrons
Photodynamics and Spectroscopy of
Halogens Embedded in Rare Gas Solids.
10:00 – 10:20 C28 David Picconi
Quantum Dynamical Description of the
I2 :Kr system
10:20 – 10:50 Coffee Break
Session Chair: Thomas Kühne
Robust Periodic Fock Exchange with
10:50 – 11:10 C29 Fabian Pauly
Atom-centered Gaussian Basis Sets
The Accurate Computation of Molecular
11:10 – 11:30 C30 Florian Bischoff
Properties Using Multiresolution Analysis
Accurate Core-level Spectra from GW: An
11:30 – 11:50 C31 Dorothea Golze
Efficient Approach within a Localized Basis
Inelastic X-ray scattering amplitudes in the
11:50 – 12:10 C32 Dirk Rehn
ADC/ISR framework
Solvent Effects in Core- and Valence-level
12:10 – 12:50 I11 Anna Krylov
Photoionization Spectroscopy
12:50 – 13:10 Closing & Poster Prize
152. Program
2.3. Excursions
On Wednesday afternoon, we offer the following excursions to participants of our confer-
ence. All of these excursions are fully covered by the conference fee (no additional cost).
The sign-in to the excursions will be managed at the conference desk. Please pick one
single “excursion ticket” at registration time.
• Visit to “Leopoldina”
Founded in 1652, the Leopoldina is the oldest scientific learned society in Germany,
and even the oldest continuously existing national science academy of the world. We
offer a guided tour through the building.
• Visit to “Landesmuseum für Vorgeschichte”
The State Museum of Prehistory in Halle (Saale) is the archaeological museum of
the German state of Saxony–Anhalt. Its collection, comprising more than 15 million
items, is among the most extensive and important in Germany. We offer a guided
tour through the museum.
• Visit to “Franckesche Stiftungen”
The Francke Foundations (Franckesche Stiftungen) were founded in 1695 as a Chris-
tian, social and educational work by August Hermann Francke. Francke Foundations
are today a modern educational cosmos closely connected with their history. The
Francke Foundations are on the German proposal list as a UNESCO World Heritage
Site since 1999. We offer a guided tour through the foundations.
• Guided city tour
Within 2 hours, a good survey of the historical city and the related facts is given.
• Hike along the Saale river with a view over Halle
The hike will have a length of around 5 km, and will lead over a hill directly at
the Saale river, from where you will have a view over Halle. The Hike ends at
the “Peißnitzhaus” (Peißnitzinsel 4), where a picnic at the Saale shore is anticipated
(depending on the weather). Probably you can buy some food and drinks at the
Peißnitzhaus, but it is better to bring your own stuff. It is another 2 km walk from
Peißnitzhaus back to the conference venue.
On our conference homepage, you will find internet links with additional information to
some of these locations (see section “Program” and scroll down to “Excursions”):
https://stc2018.de/
163. List of Talks / Posters
3.1. List of Invited Talks
The author names are links to the list of participants. The contribution numbers and titles
are links to the book of abstracts. Click to jump to the corresponding sections.
Exploring Solvated Electrons by Explosive as well as
I1 Jungwirth, P.
Non-Explosive Experiments and Simulations
Chirality and Electron Transition Current Density in
I2 Nafie, L.
Molecular Vibrations: VCD and ROA
Ludwig, R.; Knorr, A.; Competing Interactions in Ionic Liquids: When
I3 Niemann, T.; Cooperative Hydrogen Bonding Overcomes Coulomb
Neumann, J.; Paschek, D. Repulsion Between Ions of Like Charge
Molecular Understanding of Organic-organic
I4 Andrienko, D.
Interfaces and Mixtures
Water at Interfaces: Structure and Vibrational
I5 Sulpizi, M.
Spectroscopy from ab initio Simulations
I6 Thoss, M. Electron Transport in Molecular Junctions
Non-covalent Interactions: from Gas Phase
I7 Mata, R.
Benchmarks to Communication in Enzymes
Vuilleumier, R.;
Scherrer, A.; Vibrational Circular Dichroism Spectra From
I8
Jähnigen, S.; First-Principle Molecular Dynamics Simulations
Sebastiani, D.
Teaching New Tricks to an Old Dog to Quantify the
I9 Kühne, T.
Degree of Covalency of Hydrogen Bonding
I10 Hummer, G. Molecular simulations of lipid membrane sensing
Solvent Effects in Core- and Valence-level
I11 Krylov, A.
Photoionization Spectroscopy
173. List of Talks / Posters
3.2. List of Contributed Talks
The author names are links to the list of participants. The contribution numbers and titles
are links to the book of abstracts. Click to jump to the corresponding sections.
Götze, J. P.;
QM/QM Models of a Molecular Mechanism
Ostroumov, E. E.;
C1 Controlling Photoprotective Quenching in Higher
Reus, M.;
Plants
Holzwarth, A. R.
Wolter, M.; Looz, M. V.; Improved Partitioning of Biomolecules for
C2 Meyerhenke, H.; Quantum-Chemical Embedding Calculations Based on
Jacob, C. R. Graph Theory
Beyond Rosenfeld Equation: Computation of
Sidler, D.; Bleiziffer, P.;
C3 Vibrational Circular Dichroism Spectra for Anisotropic
Riniker, S.
Solutions
C4 Springborg, M. On the Theoretical Optimization of Properties
Bahmann, H.; Hybrid Exchange Density Functionals within the Local
C5
Klawohn, S. Range Separation Scheme
Hartke, B.; Freibert, A.; Global Geometry Optimization of Molecular
C6
Dieterich, J. M. Assemblies on Surfaces
Proton Transfer Mechanisms in Basic Solutions and at
Hellström, M.;
C7 the Oxide/Water Interface Revealed by Neural
Quaranta, V.; Behler, J.
Networks
George, J.; Englert, U.; Ab Initio Anisotropic Displacement Parameters of
C8
Dronskowski, R. Molecular Crystals
Strain and Non-covalent Interactions as Driving
C9 Tonner, R.; Pecher, L.
Forces for Surface Reactivity
Coupled-Cluster Treatment of Molecular Strong-Field
C10 Jagau, T.
Ionization
Analytical Gradient for a Pair Natural Orbital-based
C11 Pinski, P.; Neese, F. Local MP2 Method, and for Faster Double-hybrid
Density Functional Geometry Optimizations
183.2. List of Contributed Talks
Roemelt, M.;
On the Importance of Choosing an Adequate Active
C12 Khedkar, A.; Krewald, V.;
Space for Large-Scale Multireference Calculations
Pantazis, D.
Stopkowicz, S.;
Borgoo, A. B.;
Hampe, F. H.;
Closed-shell Paramagnetism Revisited: A Low-field
Tellgren, E. I. T.;
C13 Effect Due to a Strong-field Three-state Avoided
Klopper, W. K.;
Crossing
Gauss, J. G.;
Teale, A. M. T.;
Helgaker, T. H.
Gryn’ova, G.;
C14 Conceptual Framework of Molecular Electronics
Corminboeuf, C.
Henchman, R.;
Higham, J.; Hierarchical Method to Determine the Entropy of
C15
Chakravorty, A.; Molecular Systems
Gräter, F.
Twist and Shine: Organic TADF Emerges from the
C16 Mewes, J.-M. Interplay of Non-covalent Interactions, Triplet-exciton
Delocalization, and Post Franck-Condon Effects
Quapp, W.; Bofill, J. M.;
C17 Simple Models for Mechanochemistry
Ribas-Arino, J.
Wilhelm, J.; Applying Quantum Chemistry to Reactivity in the
C18
Deglmann, P. Condensed Phase
C19 Berghold, G. Digital Finance at Deutsche Bahn AG
C20 Blume, A. History of Chemistry in Halle
Westermayr, J. M.;
Neural Networks Trained on Ab-initio Data for
C21 González, L.;
Executing Surface Hopping Molecular Dynamics
Marquetand, P.
Wiebeler, C.; Rao, A. G.; Structural Basis of the Red/Green Spectral Tuning in
C22
Schapiro, I. the Cyanobacteriochrome Slr1393
Barth, I.; Non-zero Electron Current Densities for the Vibrating
C23 Renziehausen, K.; Hydrogen Molecular Ion in a Single Electronic
AlBaraghtheh, T. Born-Oppenheimer Ground State
193. List of Talks / Posters
The Mechanism of Overhauser Dynamie Nuclear
C24 Elgabarty, H.
Polarization in Insulating Solids
DFT-D4: An Accurate and Generally Applicable
Caldeweyher, E.;
C25 Tight-binding Based Dispersion Correction for Density
Ehlert, S.; Grimme, S.
Functional Theory
Weymuth, T.; Statistical Analysis of Semiclassical Dispersion
C26
Proppe, J.; Reiher, M. Corrections
Can You Do More? – Yes! Quantum Dot
C27 Bande, A.; Langkabel, F.
Inter-Coulombic Decay with Three Electrons
Photodynamics and Spectroscopy of Halogens
Picconi, D.; Cina, J. A.;
C28 Embedded in Rare Gas Solids. Quantum Dynamical
Burghardt, I.
Description of the I2 :Kr system
Pauly, F.; Irmler, A.; Robust Periodic Fock Exchange with Atom-centered
C29
Burow, A. M. Gaussian Basis Sets
The Accurate Computation of Molecular Properties
C30 Bischoff, F.
Using Multiresolution Analysis
Accurate Core-level Spectra from GW: An Efficient
C31 Golze, D.; Rinke, P.
Approach within a Localized Basis
Rehn, D.; Dreuw, A.; Inelastic X-ray scattering amplitudes in the ADC/ISR
C32
Norman, P. framework
203.3. List of Posters – Session A
3.3. List of Posters – Session A
The author names are links to the list of participants. The contribution numbers and titles
are links to the book of abstracts. Click to jump to the corresponding sections.
Hydrotrope-Assisted Solubilization of Sparingly
P1 Paul, S.; Das, S.
Soluble Drug Molecules in Water
Nonlinear-Response Properties in a Simplified
de Wergifosse, M.; Time-Dependent Density Functional Theory
P3
Grimme, S. (sTD-DFT) Framework: Evaluation of the First
Hyperpolarizability
Biological Applications from Coupled Cluster Frozen
P5 Höfener, S.
Density Embedding
Ehrmaier, J.; A Theoretically Conceived Photochemical Pathway to
P7 Domcke, W.; Solar Water Splitting Using Carbon Nitride
Sobolewski, A. L. Chromophores
P9 Welsch, R. Ring-Polymer Molecular Dynamics for Photochemistry
What We can Learn from Comprehensive Benchmark
P11 Goerigk, L.
Studies: Insights for Method Developers and Users
What Can We Learn about the Solvation of Ions in
Gupta, P. K.; Daru, J.;
P13 Bulk Water by Studying Ion-water Clusters as a
Schienbein, P.; Marx, D.
Function of Cluster Size?
Schran, C.; Behler, J.; Neural Network Potentials for Solvation: Protonated
P15
Marx, D. Water Clusters in Superfluid Helium
Kloditz, R.; Radoske, T.; Bonding and Stability Analysis of Tetravalent
P17
Patzschke, M.; Stumpf, T. f-Element Complexes with Mixed N-, O-donor Ligands
Kraus, P.;
Why Does my Back hurt: A Systematic Study of OCS
P19 Obenchain, D. A.;
Complexes
Frank, I.
Nizovtsev, A.;
Korolkov, V. V.;
Modelling the Structural and Optical Properties of
Svatek, S. A.; Kerfoot, J.;
P21 Supramolecular Arrays Adsorbed on Hexagonal Boron
Summerfield, A.;
Nitride: The Effect of Non-covalent Interactions
Besley, N. A.;
Beton, P. H.; Besley, E.
213. List of Talks / Posters
Vibrational Spectroscopy and Dynamics of the
Melani, G.; Nagata, Y. N.;
Hydroxylated α-Al2 O3 (0001) Surface with (and
P23 Wirth, J. W.;
without) Water: Insights from Ab Initio Molecular
Saalfrank, P. S.
Dynamics
P25 Black, J.; Köhn, A. Linear and Quadratic icMRCC Approximations
The Master Factors Influencing the Potancy of BACE-1
P27 Awad, M.; Atlam, F. Alzheimer Inhibitors: Computational and Molecular
Docking Studies
Alizadeh Sanati, D.; Low-lying Electronic States of the Molecules ABn (A
P29
Andrae, D. = Sc – Ni, B = Cu/Ag/Au, n = 1,2)
On the automatic computation of global
Peláez, D.; Kopec, S.;
P31 intermolecular potential energy surfaces for
Panadés-Barrueta, R. L.
non-covalently bound systems
Dispersion-Corrected Noncovalent Interaction
Proppe, J.; Gugler, S.;
P33 Energies from a Hybrid First-Principles–Gaussian
Reiher, M.
Process Model
Oncak, M.;
Photochemistry of Organic Molecules in Ionic
Bersenkowitsch, N. K.;
P35 Environment: Experimental-Theoretical Investigation
Heller, J.; Linde, C. V. D.;
of Aerosol Models
Beyer, M. K.
Proton-irradiated Ice: Electronic Excitations via
P37 Muñoz-Santiburcio, D.
Real-Time TDDFT
P39 Zahn, S. Deep Eutectic Solvents: Similia Similibus Solvuntur?
Taking Advantage of Host-Guest Interactions to Make
P41 Iron, M.
the Undetectable Detectable in 19 F NMR
Weingart, O.;
Dokukina, I.;
QM/MM Photodynamics of Retinal Proteins with the
P43 Dombrowski, D.;
OMx-MRCI Method
Pieri, E.; Ferré, N.;
Nenov, A.; Garavelli, M.
Kabbe, G.; Dreßler, C.; Proton Mobility in Aqueous Systems: Combining
P45
Sebastiani, D. ab-initio Accuracy with Millisecond Timescales
Weber, F.; Ren, J.; Local XA Spectroscopy: A Database Approach to
P47
Petit, T.; Bande, A. Carbogenic Materials
223.3. List of Posters – Session A
Witte, F.; Schröder, H. V.; Non-covalent Interactions in Switchable
P49
Schalley, C. A.; Paulus, B. Supramolecular Systems
Gowdini, E.;
A Study of Interaction between Au Nanoparticles and
P51 Kharazian, B.;
Some Nanoscale Surfaces
Hadipour, N.
Pototschnig, J.; Revisiting the Canonical Product Format for Full
P53
Auer, A. A. Configuration Interaction
Si(001) Defects and Their Impact on Surface
P55 Luy, J.-N.; Tonner, R.
Reactivity
Stauch, T.; Ganoe, B.;
Lee, J.; Epifanovsky, E.;
Accurate Calculation of NMR Properties with Wave
P57 Bennett, K.; Martin, M.;
Function Based Methods
Head-Gordon, T.;
Head-Gordon, M.
Schaupp, T.; Albert, J.; Time-dependent Electron Momenta from
P59
Engel, V. Born-oppenheimer Calculations
Gawrilow, M.; Ester-assisted Folding of Linear Alkyl Chains – a
P61
Suhm, M. A. Combined Raman and Quantum Chemistry Approach
REMP: A New Hybrid Perturbation Theory with
P63 Behnle, S.; Fink, R. F.
Improved Prediction Capabilities
Ehlert, S.;
Application and Benchmarking of the New DFT-D4
P65 Caldewehyer, E.;
Method
Grimme, S.
Polly, R.; , B. S.;
P67 Vozarova, N.; Platte, T.; Incorporation of Radionuclides in Green Rust
Finck, N.; Geckeis, H.
Mück-Lichtenfeld, C.; Boron-Boron One-Electron Bond in an Intermediate of
P69
Cheng, Y.; Studer, A. the 1,2-Carbaboration of Unactivated Alkenes
Theoretical Study of Rotational Spectra of Chiral
P71 Diekmann, M.; Berger, R.
Systems
Pressure-induced Effects on Self-cleavage Reaction of
P73 Kumar, N.; Marx, D.
Ribozyme Catalysis: A Molecular Dynamics Study
233. List of Talks / Posters
Pracht, P.; Grimme, S.;
Bannwarth, C.; Fully Automated Quantum-Chemistry-Based
P75 Dohm, S.; Hansen, A.; Computation of Spin-Spin-Coupled Nuclear Magnetic
Pisarek, J.; Seibert, J.; Resonance Spectra
Neese, F.
Kelterer, A.-M.;
P77 Peroxyl Radical Reaction in Water: the Phenol Case
Amorati, R.
Converged Path Integral Simulations of Reactive
Brieuc, F.; Schran, C.;
P79 Molecules down to Ultralow Temperatures at Coupled
Marx, D.
Cluster Accuracy
Weinreich, J.; Römer, A.; High-Dimensional Neural Network Potential for the
P81
Paleico, M. L.; Behler, J. Copper-Zinc System
Mewes, J.-M.; What is the Aggregate State of Super-heavy
P83
Schwerdtfeger, P. S. Copernicium at Ambient Conditions?
Lessons from the Spin-polarization /
Schattenberg, C. J.; Spin-contamination Dilemma of Transition-metal
P85
Maier, T. M.; Kaupp, M. Hyperfine Couplings for the Construction of New
Functionals
Energies of Molecular Crystals from Many Body
Schmitt-Monreal, D.;
P87 Expansion embedded in fully self-consistent Frozen
Jacob, C.
Density
Suhm, M.;
Benchmarking Non-covalent Interactions with
P89 Gottschalk, H. C.;
Vibrational Spectroscopy
Mata, R. A.
Bursch, M.;
McCrea-Hendrick, M. L.; Counterintuitive Interligand Angles in the Diaryls
Gullett, K. L.; E{C6 H3 -2,6-(C6 H2 -2,4,6-i Pr3 )2 }2 (E = Ge, Sn, or Pb)
P91
Maurer, L. R.; and Related Species: The Role of London Dispersion
Fettinger, J. C.; Forces
Grimme, S.; Power, P. P.
Photoassociation Processes of Rb3 and Kernel Based
P93 Schnabel, J.; Köhn, A. Methods for Generating Global Potential Energy
Surfaces
Lorenz, T.; Baburin, I. A.;
P95 Kamphausen, N.; A Theoretical Study of Gas Hydrates
Jäger, A.; Breitkopf, C.
243.3. List of Posters – Session A
Hernández Vera, M.; Implementation of the Resolution of the Identity
P97
Jagau, T.-C. Approximation for Complex Scaled Basis Sets
P99 Donati, L.; Keller, B. G. Girsanov Reweighting for Metadynamics
P101 Welzel, M.; Jacob, C. R. Complex Scaling for One-dimensional Model Systems
Electronic Structure Calculation in Electrochemistry -
P103 Poidevin, C.; Auer, A. A. Pt Nanoparticles on Carbon and Electrochemical
Potential
Böckmann, M.; Photomigration in Azo-polymer Thin Films Studied by
P105
Doltsinis, N. L. Atomistic MD Simulations
P107 Heßelmann, A. Study of a Molecular Torsion Balance in Solution
Electronic g-Tensors with Density Functional Theory:
Glasbrenner, M.;
P109 Study of the Gauge-origin Dependence and Sub-linear
Vogler, S.; Ochsenfeld, C.
Scaling Implementation
Bönisch, S.; Grau, B. W.;
DFT Study on the Thermodynamics and Kinetics of a
P111 Tsogoeva, S. B.;
Novel Organocatalysed Five-step One-pot Synthesis
Görling, A.
Schwermann, C.; Computational Design of NHC-based Molecular
P113
Doltsinis, N. L. Ratchets
Spicher, S.; GFN2-xTB: An extended Tight-Binding Quantum
P115 Bannwarth, C.; Chemical Method for Structures, Frequencies and
Ehlert, S.; Grimme, S. Noncovalent Interactions across the Periodic Table
Kunkel, M.; Bold, B. M.;
Höfener, S.; Kranz, J. J.; Benchmark and Application of LC-DFTB on the
P117
Kleinekathöfer, U.; Fenna-Matthews-Olson Complex
Elstner, M.
Wondrousch, D.; Complex Formation Trends of Ligand Binding toward
P119
Schüürmann, G. In3+ and Ge4+
Geometry Optimizations in a Subsystem DFT
P121 Klahr, K.; Neugebauer, J.
Formalism - A Structural Benchmark Study
Ozen, A. S.; Effect of Noncovalent Interactions on the
P123 Dedeoglu, B.; Monari, A.; Fluorescence Quenching Mechanism of Polymeric
Etienne, T.; Aviyente, V. Sensors with Nitroaromatic Explosives
253. List of Talks / Posters
UV Absorption and Magnetic Circular Dichroism
Karbalaei Khani, S.;
P125 Spectra for PurinicNucleobases in Aqueous Solution
Hättig, C.
at COSMO-RI-CC2
Efficient Calculation of Raman Spectra and Excitation
P127 Mattiat, J.; Luber, S.
Profiles with Real-time propagation
Molecular Dynamics Simulations of Ionic Liquid Based
P129 Kubisiak, P.; Eilmes, A.
Electrolytes for Na-Ion Batteries: Effects of Force Field
Development of a Relativistic Diabatic Potential
P131 Hoppe, H.; Eisfeld, W. Model for the Treatment of the Nonadiabatic
Photodissociation of Iodobenzene
Schmitz, K.; Grimme, S.; Automated Computation of Nuclear Magnetic
P133
Bohle, F. Resonance Spectra
Schmitz, S.; Seibert, J.;
Pisarek, J.; Extension of the Element Parameter Set for Ultra Fast
P135
Bannwarth, C.; Excitation Spectra Calculation (sTDA-xTB)
Grimme, S.
Optimization of Phosporescent Platinum(II)
P137 Brünink, D.; Doltsinis, N.
Complexes on Solid Substrates
Schmitz, G.; Benchmarking of Machine Learning Algorithms in the
P139
Christiansen, O. Context of Constructing Potential Energy Surfaces
Berg, M.;
Interparticle Coulombic Decay in Paired Quantum
Martínez-Mesa, A.;
P143 Dots: Exact Two-electron Dynamics vs. One-electron
Uranga-Piña, L.;
Dynamics on Coupled Effective Potentials
Bande, A.
Kehry, M.; Ab initio Computation of Förster Resonance Energy
P145
Klopper, W. M. Transfer
Massolle, A.; A new DFT Approach to Spin Densities and Exchange
P147
Neugebauer, J. Coupling Constants for Polyradical Systems
Exciton Coupling in Chlorophyll-lutein Heterodimer
P149 Khokhlov, D.; Belov, A. of LHCII Photoantenna is Significantly Affected by the
Size of MCSCF Space for Lutein Calculation
Excited States with Second Order Approximate
P151 Bargholz, A.; Köhn, A. Internally-contracted Multireference Coupled-cluster
Linear Response Theory
263.3. List of Posters – Session A
P153 Atamas, N.; Bardik, V. Y. Diffusion in Ionic Liquids – Alcohol Soulutions
Scholz, R.; Saalfrank, P.;
Multi-dimensional Femtosecond-laser Induced
Lončarić, I.;
P155 Dynamics of CO on Metals: Accounting for Electronic
Tremblay, J. C.;
Friction and Surface Motion with Combined Models
Füchsel, G.; Floß, G.
Chemically Accurate Energy Calculation for
P157 Alessio, M.; Sauer, J.
Molecule-Surface Interactions
Barton, D.; Lao, K. U.; The Tkatchenko-Scheffler and Many-Body Dispersion
P159 DiStasio Jr., R. A.; Methods: Implementation, Validation and
Tkatchenko, A. Reproducibility in Electronic Structure Codes
Kopec, S.; vdW-TSSCDS: An Automated Procedure for the
P161 Martínez-Núñez, E.; Computation of Stationary Points on Intermolecular
Soto, J.; Peláez, D. Potential Energy Surfaces
Isotropic Sampling for the Accurate Representation of
P163 Venghaus, F.; Eisfeld, W.
Bound Potential Energy Surfaces
Jähnigen, S.;
Scherrer, A.; Chiral Crystal Packing Induces Enhancement of
P165
Vuilleumier, R.; Vibrational Circular Dichroism
Sebastiani, D.
Loebnitz, M.;
Intersystem-Crossing and Luminescence Properties of
P167 Dinkelbach, F.;
Triarylboranes
Marian, C. M.
Optical Properties of Open-shell Molecules with
P169 Helmich-Paris, B.
CASSCF Response Theory
Partovi-Azar, P.;
Hoefling, A.;
Structural Evolution of Sulfur-Copolymer Cathodes in
Nguyen, D. T.;
P171 Lithium-Sulfur Batteries Studied by Theoretical and
Sebastiani, D.;
Experimental NMR Spectroscopy
Theato, P.; Song, S.-W.;
Lee, Y. J.
Improving the Stability of EDA with Local Orbital
P173 Wuttke, A.; Mata, R. A.
Spaces
The Intermolecular Hydrogen Bond in p-substituted
P175 Allaberdiev, K. o-(N-diethyl)aminomethylphenols: Combined a DFT,
QTAIM and ELF Investigation
273. List of Talks / Posters
Regioselective B12 -Catalyzed Aromatic
Zhang, S.;
P177 Dehalogenation Predicted by Density Functional
Schüürmann, G.
Theory
Rotational Tunneling of Coupled Methyl Quantum
Khazaei, S.;
P179 Rotors: Single Rotor Potential Versus Coupling
Sebastiani, D.
Interaction
Scarbath-Evers, L. K.;
Oligomers on Nanostructured Surfaces:
Todorovic, M.; Golze, D.;
P181 Adsorption-induced Alteration of the Surface
Hammer, R.; Widdra, W.;
Reconstruction
Rinke, P.; Sebastiani, D.
Ghafarian Shirazi, R.; Differential Spin State Stabilization of Carbenes by
P183 Bistonni, G.; Neese, F.; Hydrogen and Halogen Bonding: a DLPNO Coupled
Pantazis, D. A. Cluster Study
283.4. List of Posters – Session B
3.4. List of Posters – Session B
The author names are links to the list of participants. The contribution numbers and titles
are links to the book of abstracts. Click to jump to the corresponding sections.
Trajectory Simulation of the Reverse Processes of a
P2 Azriel, V.; Rusin, L. Y. Recombination of the Ions which are Formed at
Collision Dissociation of Two Neutral Molecules
On the Physisorption of Water on Graphene:
P4 Brandenburg, G. Sub-chemical Accuracy from Many-body Electronic
Structure Methods
Metal Functionalized [2,2]Paracyclophane and
P6 Sathe, R.; Kumar, T. J. D. BN-substituted [2,2]Paracyclophane for Hydrogen
Storage in Energy Application
QM/MM Investigation of the Functional Role of a
P8 Stein, M.; Escorcia, A. M. Second Coordination Shell Arginine Residue in
[NiFe]-Hydrogenases
Local Coupled Cluster Theory Applied to Honcovalent
Bistoni, G.; Lu, Q.;
P10 Interactions in Real Life Chemistry. From Numbers to
Altun, A.; Yepes, D.
Chemical Insights
X-ray Emission Spectroscopy in the
P12 Fransson, T.; Dreuw, A.
Algebraic-diagrammatic Construction Framework
Daru, J.; Gupta, P.; Restricting Solvation to Two Dimensions: Soft-landing
P14
Marx, D. Microsolvated Ions on Inert Surfaces
Using the GW/BSE Scheme to Describe van der Waals
P16 Holzer, C.; Klopper, W.
Interactions
Manz, J.; Grohmann, T.; Quantum Effects on the Structures and Dynamics of
P18 Haase, D.; Jia, D.; Small Cyclic Molecular Rotors Imposed by the
Yang, Y. Molecular Symmetry Group
Wedig, U.; Nuss, J.;
Xie, W.; Yordanov, P.;
Hierarchical Bonding Pattern in the Thermoelectric
P20 Bruin, J.; Hübner, R.;
Material Ag6 Ge10 P12
Weidenkaff, A.;
Takagi, H.
293. List of Talks / Posters
Steps in Heterogeneous Catalysis and Their
P22 Füchsel, G. Anomalous Role in the Dissociation of D2 on Copper
Surfaces
Müller, F.; Bischoff, F. A.;
Mixed Aluminium Iron Oxide-Clusters: Structures and
P24 Sauer, J.; Debnath, S.;
Vibrations
Asmis, K. R.
Jerabek, P.; Smits, O.; Relativistic Effects in the Heaviest Element of the
P26 Peterson, K.; Pahl, E.; Periodic Table (and why it should not be called a
Schwerdtfeger, P. Noble Gas)
Molecular Docking, Molecular Modeling, Vibrational
P28 Atlam, F.; Awad, M. and Biological Studies of Some New Heterocyclic
Alpha-Aminophosphonates
Developing a DFT and TD-DFT Level of Theory for
P30 Bhat, H. R.; Rana, M. K. Designing BODIPY Based Anion Sensors and for their
Mechanism Demonstration
Relativistic TD-DFT Calculations for Non-linear
P32 Friese, D.
Optical Properties
Atomic Relaxation and Vibrational Modes in Quantum
P34 Liu, Y. Y.; Conduit, G.
Monte Carlo
Highly-Accurate Equilibrium Structure of the C2h
P36 Kruse, H.; Sponer, J.
symmetric N1-to-O2 Hydrogen-bonded Uracil Dimer
Ultrafast Spin-flip Dynamics in Transition Metal
P38 Bokarev, S. I.
Complexes Triggered by Soft X-ray Light
Molecular Simulation of the Remperature
Diezemann, G.; Kato, T.;
P40 Dependence of the Mechanical Unfolding of a
Schäfer, K.; Jaschonek, S.
Supramolecular Complex
Ab Initio View on the Interaction of Glyphosate with
P42 Ahmed, A.; Kühn, O.
Soil Components
Wirz, L.; Dimitrova, M.;
Magnetically Induced Electric Currents in Molecules
P44 Reiter, K.; Fliegl, H.;
with Unusual Topologies
Sundholm, D.
Solvation and Mobility of Carbon Dioxide in Aqueous
P46 Melnikov, S.; Stein, M.
Alkanolamines: a Molecular Dynamics Study
303.4. List of Posters – Session B
Talotta, F.;
SHARC Photodynamics of the
P48 Boggio-Pasqua, M.;
TRANS-[RuCl(NO)Py4 ]2+
Gonzalez, L.
P50 Frank, I.; Kraus, P. The Tardy Dance of Molecular Orbitals
Vasquez, L.;
P52 Isotope Effects by the Infinite Improbability Drive
Dybala-Defratyka, A.
Electronic and Structural Properties along the
P54 Schienbein, P.; Marx, D. Liquid-Vapor Coexistence Curve and in the
Supercritical Phase of Water
Börner, M.; Computational Studies on NHC-Ligands on Metal
P56
Neugebauer, J. Surfaces
Inverse Design of Dye Sensitizers and QSPR Model of
P58 Fan, C.; Springborg, M.
DSSC
Krasowska, M.;
P60 Preda, A.-M.; Heavy Main Group Element – π Interactions
Mehring, M.; Auer, A. A.
Giesen, S. M.;
Non-orthogonal Product Wave Function Approach for
P62 Hansmann, A.-K.;
Electron Transfer Integrals
Berger, R.
Ruiz-Barragan, S.; Improving the Description of the Graphene-water
P64 Muñoz-Santiburcio, D.; iIteraction: A New Electronic-structure-based Force
Marx, D. Field
Automated Property Calculation for Fundamental
P66 Gaul, K.; Berger, R.
Physics Tests with Molecules
Zhou, M.;
Interplay Between Surface and Bulk Properties of
P68 Springborg, M.;
Crystals
Kirtman, B.
Hansmann, A.-K.; Molecular Energy Level Matching to Design Model
P70
Giesen, S. M.; Berger, R. Systems for Singlet Heterofission
Hellström, M.;
Surface Phase Diagram Prediction from a Minimal
P72 Hermansson, K.;
Number of DFT Calculations
Broqvist, P.; Behler, J.
313. List of Talks / Posters
Siemer, N.;
Enhanced O2 Activation Caused by Direct Contact to
P74 Muñoz-Santiburcio, D.;
the Perimeter of Au/TiO2 Nanocatalyst
Frenzel, J.; Marx, D.
Schwarzer, M. C.;
Non-covalent Interactions as a Guiding Principle in
Fujioka, A.; Ishii, T.;
P76 the Enantioselective Alkynylation of α-Ketoesters via
Ohmiya, H.; Mori, S.;
Copper Catalysis
Sawamura, M.
Duran Caballero, L.; Microsolvation of the Water Molecule and Hydronium
P78
Roy, P. N.; Marx, D. by Bosonic Helium
Herbold, M.;
Development of a Neural Network Potential for
P80 Dickmanns, J.;
Metal-Organic Frameworks
Eckhoff, M.; Behler, J.
Eckhoff, M.; Blöchl, P. E.; A Neural Network Potential for Lithium Manganese
P82
Behler, J. Oxides
Müller, P.; Bauer, M.; Experimental and Theoretical High Energy Resolution
P84
Kühne, T. D. X-Ray Absorption Spectroscopy
Cu2 ZnSnS4 Kesterite – Phase Stability under Pressure,
P86 Küllmey, T.; Paulus, B.
Cd-Doping and Ag Analogues
Huwig, K.;
Global Optimization of Alkali Clusters: Application of
P88 Grigoryan, V. G.;
a Modified Embedded Atom Method
Springborg, M.
20-Electron Octacarbonyl Anion Complexes
P90 Yang, T.; Frenking, G.
[TM(CO)8 ]− (TM = Sc, Y, La)
Maity, S.; Bold, B.;
QM/MM Dynamics to Study Excitation Energy
P92 Prajapati, J.; Elstner, M.;
Transfer in the FMO Light-Harvesting Complexes
Kleinekathöfer, U.
Dominikowska, J.; Tuning Aromaticity of para-Substituted Benzene
P94
Palusiak, M. Derivatives
Heller, E.; Joswig, J.-O.; Two-Dimensional Phosphorus Carbide Polymorphs:
P96
Lorenz, T.; Seifert, G. Influence of Structural Motifs on the Band Gap
Leach, S.; Limberg, C.;
Lokare, K. S.; Al and Mixed Al/Fe Oxide Gas-Phase Ionic Clusters:
P98 Goikoetxea, I.; Sauer, J.; Theoretical Investigation for Spectroscopy
Baldauf, C.; Debnath, S.; Experiments
Jorewitz, M.; Asmis, K.
323.4. List of Posters – Session B
Modeling the Pressure Dependence of the
P100 Potzel, O.; Taubmann, G.
Hydrophobic Effect of Amyloids in Aqueous Solution
Description of Intermolecular Charge-Transfer with
P102 Schulz, A.; Jacob, C. R.
Subsystem Density-Functionals Theory
Systematic Exploration of a Reaction Network by
P104 Pieck, F.; Tonner, R. Density Functional Theory: The Growth of Gallium
Phosphide on Semiconductor Surfaces
Bedurke, F.; Simulation of High Harmonic Generation Spectra for
P106 Klamroth, T.; Molecular Isomers Using the Time-dependent
Saalfrank, P. Configuration Interaction Singles Method
Accurate Vibronic Quantum Dynamics of NO3 Using a
P108 Williams, D.; Eisfeld, W.
Diabatic Neural Network Potential
Osthues, H.; Functionalization of MoS2 with Light Switchable
P110
Doltsinis, N. L. Azobenzene
Ganta, P. B.; Ahmed, A.; Ab Initio Simulations of P-Compounds at Mineral
P112
Kühn, O. Surfaces
Bachmann, J.; An Extended Hamiltonian Approach to Adaptive
P114
Doltsinis, N. QM/MM Simulations
Uranga, J.; Dai, S.;
Funk, L.-M.; Sautner, V.;
Low-barrier Hydrogen Bonds in Enzymes: a Static or
P116 Paulikat, M.;
Dynamic Concept?
Schröder, B.; Mata, R. A.;
Tittmann, K.
Automated Active Space Selection for DMRG-SCF
P118 Khedkar, A.; Roemelt, M.
based on 2nd Order Perturbation Theory
Modelling Charge Transport in Bulk Heterojunction
P120 Koch, T.; Doltsinis, N. L. Organic Solar Cells by Kinetic Monte Carlo
Simulations
Kohn Sham Methods Based on the
Adiabatic-connection Fluctuation-dissipationtheorem
P122 Erhard, J.; Görling, A. G.
and Powerseriesapproximations for the
Exchange-correlation Kernel
Dempwolff, A. L.;
P124 Schneider, M. F.-M.; Modeling Ionizations Using ADC
Dreuw, A.
333. List of Talks / Posters
Theoretical THz Spectroscopy of Aqueous Urea
Noetzel, J.; Imoto, S.;
P126 Solutions: From Ambient Conditions to High
Forbert, H.; Marx, D.
Hydrostatic Pressures
Kaiser, D.; Sauer, S.; Materials Modelling, Multiscale Simulations and
P128 Erdmannsdörfer, J.; Global Optimization – New Features in the CAST
Michels, B.; Engels, B. Program Package
Bensberg, M.; Cost Effective Reaction Energies for Organic Reactions
P130
Neugebauer, J. from “Exact” WF-in-DFT Embedding
Lemke, O.; Witek, J.;
P132 Kinetic Models of the Cyclosporines A and E
Riniker, S.; Keller, B. G.
Dohmen, P.; Bold, B. M.;
Höfener, S.; Kranz, J. J.; Benchmark and Application of LC-DFTB on
P134
Kleinekathöfer, U.; Light-Harvesting Complexes
Elstner, M.
Mattsson, S.; Müller, C.; Ab initio Calculations of the Cohesive Energy of the
P136
Paulus, B. low Temperature α Phase of Elemental F2
Maag, D.; Kubař, T.; QM/MM Studies of Proton Coupled Electron Transfer
P138
Elstner, M.; Gillet, N. in Ribonucleotide Reductase
P140 Liu, W.; Köhn, A. A New Tool for Diabatization of Electronic Excitations
Calculation of NMR Chemical Shielding Tensors with
Stoychev, G.; Auer, A. A.;
P142 Double-hybrid DFT. Development of DLPNO-MP2
Neese, F.
Second Derivatives
AlBaraghtheh, T.;
Quantum Hydrodynamics Approach for Calculating
P144 Renziehausen, K.;
Non-zero Current Densities
Barth, I.
Scholz, L.; Investigating the Effect of Missing Inter-Subsystem
P146
Neugebauer, J. Charge-Transfer Excitations in Subsystem TDDFT
Influence of Dispersion Forces on Molecular
P148 Bohle, F.; Grimme, S.
Recognition in Solution
Marefat Khah, A.;
The Impact of DNA-Confinement on The
P150 Reinholdt, P.;
Photoisomerization of A Triazene: A PE-ADC(2) Study
Kongsted, J.; Hättig, C.
343.4. List of Posters – Session B
Dietrich, F.;
Bernhard, D.;
Strebert, P. H.; The Role of Dispersion in the Structure of Diphenyl
P152
Fatima, M.; Schnell, M.; Ether Aggregates
Suhm, M. A.;
Gerhards, M.
Theoretical Investigation of the Solubilities of AgI and
P154 Taubmann, G.; Potzel, O.
AgTcO4
Scheurer, M.;
Herbst, M. F.; Polarizable Embedding Combined with the Algebraic
P156 Reinholdt, P.; Diagrammatic Construction: Investigating Electronic
Olsen, J. M. H.; Excitations in Biomolecular Systems
Dreuw, A.; Kongsted, J.
An Efficient Lossless Compression Algorithm for
P158 Brehm, M.; Thomas, M.
Trajectories of Atom Positions and Volumetric Data
Variational Ro-vibrational Calculations for Linear
P160 Schröder, B. Tetra Atomic Molecules Using Watsons Isomorphic
Hamiltonian
Ma, S.; Liu, W.;
Rohnacher, V.;
Hillebrandt, S.; Self-assembled Monolayers (SAMs) of
P162 Kühn, M.; Mankel, E.; Thiol-containing Organic Molecules Grafting on Gold
Benneckendorf, F. S.; Surface: a First-principles Study
Jänsch, D.; Lovrincic, R.;
Köhn, A.
Laqua, H.; Kussmann, J.; Exchange-hole-normalization-DFT (xhn-DFT): A
P164
Ochsenfeld, C. simple Model for Multi-reference Systems
Schäfer, K.; Kolli, H. B.;
Hybrid Particle-field Molecular Dynamics Simulations
P166 Diezemann, G.; Gauss, J.;
of a Charged Surfactant
Milano, G.; Cascella, M.
Influence of Vibrational Excitations on the
Dombrowski, D.;
P168 Photoisomerization of Bacteriorhodopsin with
Weingart, O.
OM3-MRCI/Amber
Influence of Bridge Proton Position on the Interaction
P170 Panek, J.; Jezierska, A. Energy of Homodimers of Molecules with
Intramolecular Hydrogen Bonds
Meitei, O. R.; A Practical Approach to Intramolecular Interactions
P172
Heßelmann, A. via Molecular Fragmentation
353. List of Talks / Posters
Wave Packet Dynamics of Indistinguishable Particles
P174 Weike, T.; Manthe, U.
with Contracted Orbitals
Finding a Starting Guess for Transition Structure
P176 Bauer, F.; Köhn, A. Optimisations: A Parallelised Auto-Adjusting Reaction
Path Optimiser
Boese, A. D.;
P178 Loboda, O. A.; Embedding QM:QM Methods for Molecular Crystals
Dolgonos, G. A.
Allosteric Control of pH-sensitive Ca(II)-binding in
P180 Joswig, J.; Keller, B.
Langerin
Sen, R.; Dreuw, A.; Combining Effective Fragment Potential with ADC:
P182
Faraji, S. Theory and Benchmarks
Peschel, C.; Dreßler, C.; Exploring Proton Conduction Properties in Pure
P184
Sebastiani, D. 1,2,3-Triazole Phases via AIMD
364. List of Participants
291 participants, in alphabetical order.
The contribution numbers in parentheses are links to the book of abstracts. Click to jump
to the corresponding sections.
Ahmed, Ashour Awad, Mohamed
Universität Rostock, Rostock, Germany Tanta University, Tanta, Egypt (P27, P28)
(P42, P112)
Azriel, Vladimir
AlBaraghtheh, Tamadur Moscow, Russia (P2)
Max Planck Institute of Microstructure
Physics, Halle (Saale), Germany (C23, Bachmann, Jim Martin
P144) Münster, Germany (P114)
Alessio, Maristella Bahmann, Hilke
Humboldt-Universität zu Berlin, Berlin, Universität Potsdam, Potsdam, Germany
Germany (P157) (C5)
Bande, Annika
Alizadeh Sanati, Davood
Helmholtz-Zentrum Berlin für
Freie Universität Berlin, Berlin, Germany
Materialien und Energie GmbH, Berlin,
(P29)
Germany (C27, P47, P143)
Andrae, Dirk
Bandow, Ninja
Freie Universität Berlin, Berlin, Germany
Universität Halle–Wittenberg, Halle
(P29)
(Saale), Germany
Andreeva, Mila
Bargholz, Arne
Karlsruhe, Germany
Stuttgart, Germany (P151)
Andrienko, Denis Barth, Ingo
Max-Planck-Institut für Max Planck Institute of Microstructure
Polymerforschung, Mainz, Germany (I4) Physics, Halle (Saale), Germany (C23,
P144)
Atlam, Faten
Tanta University, Tanta, Egypt (P27, P28) Barton, Dennis
Luxembourg, Luxembourg (P159)
Auer, Alexander
Max-Planck-Institut für Kohlenforschung, Bauer, Florian
Mülheim (Ruhr), Germany (P53, P60, Universität Stuttgart, Stuttgart, Germany
P103, P142) (P176)
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