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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 !!)
6.12.2022
https://us02web.zoom.us/j/861218 ... VhaWUd6aWVFcTJudz09
8th ORCA User Meeting, Webinar Day 1, Passcode: 584964
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)
17.30-19.00 POSTER SESSION I
Link to Poster Session 1
https://us02web.zoom.us/j/876653 ... WZ0ZXhpWmtkZzVFUT09
Passcodes for the poster session will be announced during the meeting !
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
7.12.2022
https://us02web.zoom.us/j/859244 ... zE3SHp2Y1NkcC95dz09
8th ORCA User Meeting, Webinar Day 2, Passcode 320773
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)
16.30-18.00 POSTER SESSION II
Link to Poster Session 2
https://us02web.zoom.us/j/844878 ... EZaOXZrRVNtNnNJdz09
Passcodes for the poster session will be announced during the meeting !
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.
详见https://orcaforum.kofo.mpg.de/viewtopic.php?f=57&t=9508 |
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发表于 Post on 2022-10-18 21:32:41
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