kvanttikemia
http://www.yso.fi/onto/yso/p19301
Liittyvät hankkeet
- Viritysenergian siirto kemiallisissa ja biologisissa systeemeissä
- Morozov, Dmitry
- Kemian laitos
- Suomen Akatemia
Liittyvät julkaisut ja muut tuotokset
- [Be(ND3)4]Cl2: Synthesis, Characterisation and Space-Group Determination Guided by Solid-State Quantum Chemical Calculations (2013) Kraus, Florian; et al.; A1
- Introduction to QM/MM Simulations (2013) Groenhof, Gerrit; A2
- Solving Chemical Problems with a Mixture of Quantum-Mechanical and Molecular Mechanics Calculations: Nobel Prize in Chemistry 2013 (2013) Groenhof, Gerrit; B1
- Structural Principles and Thermoelectric Properties of Polytypic Group 14 Clathrate-II Frameworks (2013) Karttunen, Antti; et al.; A1
- Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study (2013) Zakrzewska, Anna; et al.; A1
- Light excitation transfer in photosynthesis revealed by quantum chemical calculations and exciton theory (2012) Linnanto, Juha; G5
- NMR and quantum chemical studies on association of 2,6-bis(acylamino)pyridines with selected imides and 2,2'-dipyridylamine (2010) Osmialowski, Borys; et al.; A1
- Accounting for the Differences in the Structures and Relative Energies of the Highly Homoatomic npπ−npπ (n ≥ 3)-Bonded S2I42+, the Se−I π-Bonded Se2I42+, and Their Higher-Energy Isomers by AIM, MO, NBO, and VB Methodologies‖ (2007) Brownridge, Scott; et al.; A1
- Quantum chemical calculations of structures, bonding, and spectroscopic properties of some sulfur and selenium iodine cations (2007) Rautiainen, J. Mikko; G5; OA; 978-952-86-0121-0
- 1H,13C NMR spectral and single crystal structural studies of toxaphene congenrs. Quantum chemical calculations for preferred conformers of 2,5-endo,6-exo,8,9,10,10-octachloro-2-bornene and their DFT/GIAO 13C chemical shifts (2005) Laihia, Katri; et al.; A1