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6696 results: 6655 articles and 40 books or book chapters

1. 3761 New structural and electronic properties of (TiO2)(10)
   F. Aguilera-Granja, A. Vega, and L. C. Balbas
   J. Chem. Phys. 144, 234312 (2016).
2. 3762 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. 3763 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. 3764 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. 3765 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. 3766 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. 3767 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. 3768 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. 3769 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. 3770 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. 3771 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. 3772 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. 3773 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. 3774 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. 3775 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. 3776 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. 3777 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. 3778 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. 3779 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. 3780 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).