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6767 results: 6729 articles and 38 books or book chapters

1. 3841 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).
2. 3842 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).
3. 3843 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).
4. 3844 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).
5. 3845 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).
6. 3846 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).
7. 3847 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).
8. 3848 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).
9. 3849 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).
10. 3850 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).
11. 3851 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).
12. 3852 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).
13. 3853 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).
14. 3854 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).
15. 3855 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).
16. 3856 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).
17. 3857 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).
18. 3858 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).
19. 3859 Stereospecific Synthesis of alpha-Amino Allylsilane Derivatives through a [3,3]-Allyl Cyanate Rearrangement. Mild Formation of Functionalized Disiloxanes
    S. Henrion, B. Carboni, , F. P. Cossio, T. Roisnel, J. M. Villalgordo, and F. Carreaux
    J. Org. Chem. 81, 4633 (2016).
20. 3860 Angle resolved photoelectron spectroscopy of two-color XUV-NIR ionization with polarization control
    S. Duesterer, G. Hartmann, F. Babies, A. Beckmann, G. Brenner, J. Buck, J. Costello, L. Dammann, A. De Fanis, P. Gessler, L. Glaser, M. Ilchen, P. Johnsson, A. K. Kazansky, T. J. Kelly, T. Mazza, M. Meyer, V. L. Nosik, I. P. Sazhina, F. Scholz, et al.
    J. Phys. B-At. Mol. Opt. Phys. 49, 165003 (2016).