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6950 results: 6907 articles and 43 books or book chapters

1. 4021 New structural and electronic properties of (TiO2)(10)
   F. Aguilera-Granja, A. Vega, and L. C. Balbas
   J. Chem. Phys. 144, 234312 (2016).
2. 4022 Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters
   R. Grande-Aztatzi, E. Formoso, J. M. Mercero, J. M. Matxain, S. J. Grabowski, and J. M. Ugalde
   J. Chem. Phys. 144, 114302 (2016).
3. 4023 On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation
   D. Novko, J. Christophe Tremblay, and M. Blanco-Rey
   J. Chem. Phys. 145, 244701 (2016).
4. 4024 Electron-hole pair effects in methane dissociative chemisorption on Ni(111)
   X. Luo, B. Jiang, J. I. Juaristi, M. Alducin, and H. Guo
   J. Chem. Phys. 145, 044704 (2016).
5. 4025 Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems
   D. Casanova, and A. I. Krylov
   J. Chem. Phys. 144, 014102 (2016).
6. 4026 Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods
   F. Agostini, S. K. Min, A. Abedi, and E. K. U. Gross
   J. Chem. Theory Comput. 12, 2127 (2016).
7. 4027 Optical Absorption Spectra and Excitons of Dye-Substrate Interfaces: Catechol on TiO2(110)
   D. John Mowbray, and A. Migani
   J. Chem. Theory Comput. 12, 2843 (2016).
8. 4028 Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)(6)](2+)
   M. Fumanal, L. K. Wagner, S. Sanvito, and A. Droghetti
   J. Chem. Theory Comput. 12, 4233 (2016).
9. 4029 Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
   J. M. Boereboom, R. Potestio, D. Donadio, and R. E. Bulo
   J. Chem. Theory Comput. 12, 3441 (2016).
10. 4030 Low-Lying pi pi* States of Heteroaromatic Molecules: A Challenge for Excited State Methods
    A. Prlj, M. Eugenia Sandoval-Salinas, D. Casanova, D. Jacquemin, and C. Corminboeuf
    J. Chem. Theory Comput. 12, 2652 (2016).
11. 4031 Interplay Between Aromaticity and Strain in Double Group Transfer Reactions to 1,2-Benzyne
    I. Fernandez, and F. P. Cossio
    J. Comput. Chem. 37, 1265 (2016).
12. 4032 The Barrier to the Methyl Rotation in Cis-2-Butene and its Isomerization Energy to Trans-2-Butene, Revisited
    C. F. Matta, S. Sadjadi, D. A. Braden, and G. Frenking
    J. Comput. Chem. 37, 143 (2016).
13. 4033 Polarization-selective enhancement of Nd3+ photoluminescence assisted by linear chains of silver nanoparticles
    E. Yraola, L. Sanchez-Garcia, C. Tserkezis, P. Molina, M. O. Ramirez, J. Aizpurua, and L. E. Bausa
    J. Lumines. 169, 569 (2016).
14. 4034 Er3+-doped fluorotellurite thin film glasses with improved photoluminescence emission at 1.53 mu m
    R. Morea, A. Miguel, T. T. Fernandez, B. Mate, F. J. Ferrer, C. Maffiotte, J. Fernandez, R. Balda, and J. Gonzalo
    J. Lumines. 170, 778 (2016).
15. 4035 Coherence characteristics of random lasing in a dye doped hybrid powder
    S. Garcia-Revilla, J. Fernandez, M. Barredo-Zuriarrain, E. Pecoraro, M. A. Arriandiaga, I. Iparraguirre, J. Azkargorta, and R. Balda
    J. Lumines. 169, 472 (2016).
16. 4036 Transient mechanochromism in epoxy vitrimer composites containing aromatic disulfide crosslinks
    A. Ruiz de Luzuriaga, J. M. Matxain, F. Ruiperez, R. Martin, J. M. Asua, G. Cabanero, and I. Odriozola
    J. Mater. Chem. C 4, 6220 (2016).
17. 4037 Fluctuations During Anisotropic Etching: Local Recalibration and Application to Si110
    M. A. Gosalvez, Y. Li, N. Ferrando, P. Pal, K. Sato, and Y. Xing
    J. Microelectromech. Syst. 25, 788 (2016).
18. 4038 Evidence for faster etching at the mask-substrate interface: atomistic simulation of complex cavities at the micron-/submicron-scale by the continuous cellular automaton
    M. A. Gosalvez, N. Ferrando, Y. Fedoryshyn, J. Leuthold, and K. M. McPeak
    J. Micromech. Microeng. 26, 045013 (2016).
19. 4039 Angular distribution and circular dichroism in the two-colour XUV plus NIR above-threshold ionization of helium
    T. Mazza, M. Ilchen, A. J. Rafipoor, C. Callegari, P. Finetti, O. Plekan, K. C. Prince, R. Richter, A. Demidovich, C. Grazioli, L. Avaldi, P. Bolognesi, M. Coreno, P. O'Keeffe, M. Di Fraia, M. Devetta, Y. Ovcharenko, V. Lyamayev, S. Duesterer, K. Ueda, et al.
    J. Mod. Opt. 63, 367 (2016).
20. 4040 Structural, electronic, and magnetic properties of Fe (x) Co (y) Pd (z) (x plus y plus z aecurrency sign 7) clusters: a density functional theory study
    A. Varas, F. Aguilera-Granja, J. Rogan, and M. Kiwi
    J. Nanopart. Res. 18, 252 (2016).