标题: 第8届ORCA User Meeting (12.6-12.7) 现开放提交poster abstract [打印本页] 作者Author: wzkchem5 时间: 2022-10-18 21:32 标题: 第8届ORCA User Meeting (12.6-12.7) 现开放提交poster abstract https://orcaforum.kofo.mpg.de/viewtopic.php?f=57&t=9508
这次ORCA User Meeting和以往一样会在线上举办，会议链接会在开幕前1天左右公布。
会议主题是QM计算里的环境影响，也就是QM/MM、溶剂效应等。届时不仅会有ORCA团队成员介绍ORCA相关方面的功能以及应用示例（初定日程见下），还会有面向orca用户的poster环节，欢迎广大orca用户提交摘要，并准备一张poster（ppt或pdf），到时候会给每个poster presenter开辟分会场，供大家讲解自己的poster并与听众自由讨论。
注意以下时间均为德国时间，中国时间等于德国时间加7小时，例如开幕时间是中国时间2022.12.6 21:45。
Save the date - the next ORCA User Meeting is coming up this December :
8th ORCA User Meeting - Environmental effects: From solids to solutions to biology
Dear ORCA users
the 8th ORCA user meeting is comming up as an open webinar, and the focus
will be "environmental effects". This time, users will have the possibility to
participate in two poster sessions and present and discuss their work. Here
is the preliminary schedule :
Day 1 : 6.12.2022
14.45 Welcome, Frank Neese
15.00 - 15.30 Keynote lecture, Christoph Riplinger (FACCTS) QM/MM
15.40 - 17.00 four 20 min talks on modelling solids for spectroscopy, solvent models,
and applications in catalysis and supermolecular chemistry
17.30 - 19.00 POSTER SESSION I
Day 2 : 7.12.2022
14.30 - 15.30 two keynote lectures on solvation and biochemistry
15.40 - 16.20 two 20 min presentations on dynamics and NMR in the solid state
16.30 - 18.00 POSTER SESSION II
18.15 - 19.00 concluding remarks and notes on next evolution steps of ORCA
The virtual poster presentations will be set up via break-out rooms, giving
the presenters ample opportunity to explain his/her work, as well as giving
the audience a direct way of interacting with the authors, including ORCA
developers.
If you have an interesting scientific project using ORCA to solve an exciting research question,
this would be a great opportunity to talk about it. If you would like to participate and present
your work at the ORCA User Meeting, please send a one-page poster abstract to: orca-cfp (at) kofo.mpg.de
The deadline for poster abstract submissions is November 27th, 2022.
"ORCA - Environmental effects, from solids to biology" (open Webinar, times are CET !!)
6.12.2022
14.45 Frank Neese (Welcome)
15.00-15.30 Christoph Riplinger /FACCTS (QM/MM and ONIOM in ORCA)
15.40 - 16.00 Simon Müller / TUHH (openCOSMO-RS: efficient parameterization from the ground up)
16.00 - 16.20 Giovanni Bistoni, Lorenzo / Univ. Perugia (computational modeling of electrocatalytic processes on coordination polymers)
16.20 - 16.40 Johannes Gorges / Mulliken Center Bonn (reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set)
16.40 - 17.00 Dimitrios Manganas / MPI KoFo (theoretical spectroscopy protocols for solids and surfaces)
17.30-19.00 POSTER SESSION I
7.12.2022
14.30-15.00 Patrick Kibies / TU Dortmund (the EC-RISM integral equation-based solvation model for ORCA calculations)
15.00-15.30 Abhishek Sirohiwal / Stockholm Univ. (Multiscale Simulations of Light Harvesting Assemblies)
15.40-16.00 Martin Brehm / Halle (tba)
16.00-16.20 Alexander Auer/ MPI KoFo (calculating NMR chemical shifts in solds)
16.30-18.00 POSTER SESSION II
18.15 - 19.00 Frank Neese (concluding remarks - next evolution steps of ORCA)
The meeting will take place as a ZOOM webinar and you don't need to apply or register for
participation. We will post the link for the webinar the day before the meeting.
Note that we have two poster session in which you have the chance to present and discuss your
projects with the community and the developers. Send us your poster abstract !!
提醒一下大家，poster摘要提交截止日期还有10天，欢迎大家提交摘要作者Author: wzkchem5 时间: 2022-12-6 16:11
提醒一下大家，ORCA User Meeting今晚（北京时间）21:45准时开始，欢迎大家参加！
最终确定的日程及会议链接：
"ORCA - Environmental effects, from solids to biology" (open Webinar, times are CET !!)
14.45 Frank Neese (Welcome)
15.00-15.30 Christoph Riplinger /FACCTS (QM/MM and ONIOM in ORCA)
15.40 - 16.00 Simon Müller / TUHH (openCOSMO-RS: efficient parameterization from the ground up)
16.00 - 16.20 Lorenzo Baldinelli, Giovanni Bistoni / Univ. Perugia (computational modeling of electrocatalytic processes on coordination polymers)
16.20 - 16.40 Johannes Gorges / Mulliken Center Bonn (reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set)
16.40 - 17.00 Dimitrios Manganas / MPI KoFo (theoretical spectroscopy protocols for solids and surfaces)
1) "An Assessment of DFT Methods for Predicting the Strength of Alkali and Alkaline Earth Metal–Nucleic Acid Interactions",
Briana T. A. Boychuk, Sarah Meyer and Stacey D. Wetmore
2) "Solution-state NMR structure determination of the [Zn(L)2]2+ isomer type using DFT calculations",
Berislav Perić, Natalija Pantalon-Juraj, Zoran Štefanić and Srećko I. Kirin
3)"Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters",
Maya Khatun, Anakuthil Anoop
4)"Exploring Thioxanthone Derivatives as Singlet Oxygen Photosensitizers for Photodynamic Therapy at NIR Region",
Pandiyan Sivasakthi and P. K. Samanta
5)"The Gibbs Energy of Single-Ion Transfer for the Protoelectric Potential Map (PPM)",
R. Stroh, V. Radtke and I. Krossing
6) "Room Temperature Phosphorescence usingBenzene-Cored Star-Shaped Molecules with Chalcogen Atoms and Carbozolyl Moieties",
Naga Pranava Sree Kothoori, Pandiyan Sivasakthi, Pralok K. Samanta
7)"ωB97X-3c – a new range-separated hybrid DFT composite method for the efficient description of non-covalent interactions and barriers",
Marcel Müller, Andreas Hansen, and Stefan Grimme
8)"Quantum chemical molecular engineering to tune functionality: on the case of Cl substituted [Fe(terpy)2]2+",
M. Papp, T. Keszthelyi, A. Vancza, é. G. Bajnóczi, é. Kováts, Z. Németh, Cs. Bogdán, G. Bazsó, T. Rozgonyi, G. Vankó
9)"Modeling the adsorption of S-bearing species on olivine clusters",
Jessica Perrero, Albert Rimola and Piero Ugliengo
10) "A joint venture to push foward the cutting-edge realm of computing accurate isotropic hyperfine couplings of nitroxides in water"
Van Anh Tran
11)“Electronic structure and luminescence in solids: Eu(II)-doped phosphors as case study"
Rami Shafei
14.30-15.00 Patrick Kibies / TU Dortmund (the EC-RISM integral equation-based solvation model for ORCA calculations)
15.00-15.30 Abhishek Sirohiwal / Stockholm Univ. (Multiscale Simulations of Light Harvesting Assemblies)
15.40-16.00 Martin Brehm / Halle (Computing Liquid Phase Free Energy Profiles from ab initio Molecular Dynamics Simulations)
16.00-16.20 Alexander Auer/ MPI KoFo (calculating NMR chemical shifts in solds)
1)"Theoretical studies of the catalytic behavior of phosphotungstic acid supported on Silica in the esterification of acrylic acid with 1-butanol",
Marina Caparroz, Rodrigo Veiga Tenório de Albuquerque, Bruno Andrade
2)"Understanding the Conformational Flexibility of Large Aromatic Ligands of Organolanthanides"
Valeriu Cemortan, Grégory Nocton, Carine Clavaguera
3)"Quantum mechanical studies on the decomposition of polyfluoroalkyl substances",
Justin P. Joyce
4)"Understanding the reaction mechanism of CO2 and cyclohexene oxide copolymerizationcatalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach",
Lucas W. de Lima, Sara Figueirêdo de Alcantara Morais, Ataualpa A. C. Braga
5)"Electronic correlations in [M4]13+ clusters in lacunar-spinel chalcogenides",
Thorben Petersen, Ulrich K. Rößler, Liviu Hozoi
6)"Investigation of Electronic Correlation in the [Zn(dmit)2]2- Complex"
Heloisa N. S. Menezes, Henrique C. Silva Junior, Glaucio B. Ferreira
7)"Expanding the Computational Toolbox for the Study of B12-Dependent Enzymes",
Laura D. Elmendorf and Thomas C. Brunold
8)"Screening of pre-polymerization complexes for the rational design of MDPV sensing based on MIPs: A comparison between DFT and GFN2-xTB methods"
Sara Figueirêdo de Alcantara Morais , Bassim Mounssef Jr., Luís Moreira Gonçalves and Ataualpa A. C. Braga.
9)"Probing NMR chemical shifts in a pharmaceutical compound",
Gabriela Grad, Karina Chattah, Maria Bueno, Claudia Garnero
10)"Solving the puzzle of red chromophore in ultramarine pigments with the electronic structure methods",
Pawea Rejmak
11)"An Induced-fit model for Asymmetric Organocatalytic Reactions: A Case study of the Activation of Olefins via chiral Brønsted acid catalysts"
Ingolf Harden
12)"Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics"
Maria Drosou, Christiana A. Mitsopoulou, Dimitrios A. Pantazis
13) "One-photon absorption: from absorbance to MCD"
Nicolas Foglia
14)"In Silico Studies of Ligand Exchange of Drug Candidates Au(I)-NHC Complexes",
Gustavo Clauss Rodrigues, Camilla Abbehausen, Manoel Victor Frutuoso Barrionuevo
18.15 - 19.00 Frank Neese (concluding remarks - next evolution steps of ORCA)
The meeting will take place as a ZOOM webinar and you don't need to apply or register for
participation.