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1 a b :00 1A1a entanglement 9:30 1A2a Nonadiabatic electron wavepacket dynamics of molecules in an intense optical field. An ab initio electronic state study. 10:00 1A3b 10:20 10:30 10:30 1B1b NO2 Caltech Kwanghsi Wang Vincent McKoy 10:50 1B2a 11:20 1B3b 11:40 12:50 12:50 1C1a 13:20 1C2a TARA 13:50 1C3b APSG SZABADOS, Ágnes SURJÁN, Péter 14:10 1C4b Stephan Irle
2 14:30 14:40 14:40 1D1b JST-CREST 15:00 1D2b JST-CREST 15:20 1D3a 15:50 16:00 16:00 1E1a Stress Tensor Description of Chemical Bonds New Bond Order Concept Pawel Szarek 16:30 1E2b Free ICI.Ⅰ JST-CREST 16:50 1E3b Free ICI.Ⅱ JST-CREST 17:10 1E4b Free-ICI JST-CREST 17:40 19:00
3 9:00 2A1a 9:30 2A2a Dual-level 10:00 2A3b : N-representability Emory New York Lawrence Berlekey National Lab. Bestiaan J. Braams Mituhiro Fukuda Jerome K. Percus Zhengji Zhao 10:20 10:30 10:30 2B1b Auburn University J. V. Ortiz 10:50 2B2b Configuration State Function 11:10 2B3b ab initio DMRG 11:30 2B4b SCF D. Ghosh J. Hachmann G. K. L. Chan 11:50 13:00 13:00 2C1b ESP MD JST-CREST 13:20 2C2b NMR (MITILS) AIST Qi Gao Dmitri G. Fedorov 13:40 2C3b FMO TDDFT Dmitri G. Fedorov 14:00 2C4b DsRed JST-CREST
4 14:20 14:30 14:30 2D1b ONIOM QuLiS 14:50 2D2b Improved Description of Polarization in Large Systems with Three-layer ONIOM(QM:QM:MM) Marcus Lundberg Guishan Zheng 15:10 2D3b Nb 15:30 15:40 15:40 2E1b - 16:00 2E2b ONIOM 16:20 2E3b A protocol for the geometrical optimization of the excited states with the ONIOM methodology:application to photoreceptor PYP (Imperial College London, United Kingdom, and Gaussian, Inc., USA) Thom Vreven Michael J. Bearpark Michael A. Robb 16:50 18:10 18:30 20:00
5 9:00 3A1b JST-CREST 9:20 3A2b 2 2 FW JST-CREST 9:40 3A3b 10:00 3A4b 10:20 10:30 10:30 3B1b NMR CREST 10:50 3B2b L- JST-CREST 11:10 3B3b SAC-CI JST,CREST 11:30 3B4b 11:50 13:00 13:00 3C1b 13:20 3C2b Molecule-independent and dynamics-friendly methodology to represent high-dimensional potential energy surfaces Sergei Manzhos Tucker Carrington 13:40 3C3a Role of Frontier Orbital in Quantum Transport Phenomena Staykov Aleksandar 14:10 3C4b Control of magnetic properties by partial quenching of orbital momentum in a Co(Ⅱ) complex Gergely Juhász Ryotaro Matsuda Kaori Inoue
6 14:30 14:40 14:40 3D1b QuLiS 15:00 3D2b QM/MM-ER 15:20 3D3b JST-CREST 15:40 3D4b Dynamics of Structural Photoinduced Relaxation of NO doped Ar solids with the use of ground and excited state ab initio PESs for Ar-NO complex Juan Carlos Castro-Palacio Keisaku Ishii Jesús Rubayo-Soneira Koichi Yamashita 16:00 16:10 16:10 3E1b 16:30 3E2b 16:50 3E3a :
7 17:40 19:00 1P01 β 1P02 JST-CREST 1P03 1P04 1P05 1P06 JST-CREST 1P07 1P08 JAEA JST-PRESTO 1P09 Fragment Molecular Orbital Effective Fragment Potential : ISU Dmitri G. Fedorov Mark S. Gordon 1P10 Active space Jeffery R. Gour Piotr Piecuch 1P11 Direct SAC-CI method applied to molecular potential energy surfaces in excited states JST-CREST 1P12 1P13 Model Core Potential 1P14 Gauss-FE HF : 1P15 RI-MP2 1P16 Evaluating DFTB and ONIOM(DFT:DFTB) methods in Gaussian Development Version Marcus Lundberg
8 1P17 1P18 1P19 Picture Change Error JST-CREST 1P20 Implementation of the CCSD(T)-F12 method using cusp conditions Nagoya University JST-CREST Slovak Academy of Sciences Denis Bokhan Seiichiro Ten-no Jozef Noga 1P21 1P22 Lanczos 1P23 Recent developments in the generalized hybrid orbital (GHO) method CREST Jaewoon Jung Cheol Ho Choi Yuji Sugita Seiichiro Ten-no 1P24 JST-CREST 1P25 1P26 1P27 CREST 1P28 1P29 Quasi-classical direct ab initio MD QuLiS 1P30 (H2O)n(n=3-6) QuLiS 1P31 QTAIM OH,CH 1P32 Guest-Host QuLiS
9 1P33 N- 1P34 1P35 16:50 18:10 2P01 2P02 2P03 CsI 2P04 I 2P05 2P06 JST-CREST 2P07 2P08 o- Ni 2P09 Ab initio 2P10 SO2/Ni(100) X SPring-8 2P11 2P12 Diels-Alder 2P13 Pd Heck
10 2P14 Royal Institute of Technology Fahmi Himo Hans Ågren Marcus Lundberg 2P15 J S T- CREST 2P16 JST-CREST Scripps Institute Irina Kufareva, Ruben Abagyan, 2P17 (II)RISM-SCF 2P18 RISM 2P19 multi-core QM/MM Ben Swerts 2P20 2P21 JST-CREST 2P22 2P23 2P24 (µ-η 6 :η 6 -C6H5CH3)[M(Nacnac)]2 (M=Sc-Co) 2P25 Cu2O2 2P26 Spin-orbit Coupling in Rhenium Tetra-hydrides 2P27
11 2P28 2P29 π 2P30 X2FeSi ( X=Mn, Fe, Co ) 2P31 AI AIB 2P32 2P33 Pd(111) ; 2P34 Ti-O 2P35 TALH TiO2
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