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7230 results: 7170 articles and 60 books or book chapters

1. 4301 New structural and electronic properties of (TiO2)(10)
   F. Aguilera-Granja, A. Vega, and L. C. Balbas
   J. Chem. Phys. 144, 234312 (2016).
2. 4302 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. 4303 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. 4304 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. 4305 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. 4306 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. 4307 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. 4308 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. 4309 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. 4310 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. 4311 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. 4312 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. 4313 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. 4314 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. 4315 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. 4316 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. 4317 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. 4318 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. 4319 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. 4320 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).