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6749 results: 6711 articles and 38 books or book chapters

1. 3821 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).
2. 3822 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).
3. 3823 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).
4. 3824 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).
5. 3825 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).
6. 3826 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).
7. 3827 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).
8. 3828 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).
9. 3829 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).
10. 3830 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).
11. 3831 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).
12. 3832 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).
13. 3833 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).
14. 3834 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).
15. 3835 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).
16. 3836 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).
17. 3837 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).
18. 3838 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).
19. 3839 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).
20. 3840 Hybrid cluster-expansion and density-functional-theory approach for optical absorption in TiO2
    O. Vaenskae, M. P. Ljungberg, P. Springer, D. Sanchez-Portal, M. Kira, and S. W. Koch
    J. Opt. Soc. Am. B-Opt. Phys. 33, C123 (2016).