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6939 results: 6901 articles and 38 books or book chapters

1. 4001 Mechanistic Picture and Kinetic Analysis of Surface-Confined Ullmann Polymerization
   M. Di Giovannantonio, M. Tomellini, J. Lipton-Duffin, G. Galeotti, M. Ebrahimi, A. Cossaro, A. Verdini, N. Kharche, V. Meunier, G. Vasseur, Y. Fagot-Revurat, D. F. Perepichka, F. Rosei, and G. Contini
   J. Am. Chem. Soc. 138, 16696 (2016).
2. 4002 Higher Order pi-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene
   R. Huang, H. Phan, T. S. Herng, P. Hu, W. Zeng, S. -qiang Dong, S. Das, Y. Shen, J. Ding, D. Casanova, and J. Wu
   J. Am. Chem. Soc. 138, 10323 (2016).
3. 4003 Pi Band Dispersion along Conjugated Organic Nanowires Synthesized on a Metal Oxide Semiconductor
   G. Vasseur, M. Abadia, L. A. Miccio, J. Brede, A. Garcia-Lekue, D. G. de Oteyza, C. Rogero, J. Lobo-Checa, and J. E. Ortega
   J. Am. Chem. Soc. 138, 5685 (2016).
4. 4004 Anisotropic electronic, mechanical, and optical properties of monolayer WTe2
   E. Torun, H. Sahin, S. Cahangirov, A. Rubio, and F. M. Peeters
   J. Appl. Phys. 119, 074307 (2016).
5. 4005 Electron-phonon relaxation and excited electron distribution in gallium nitride
   V. P. Zhukov, V. G. Tyuterev, E. V. Chulkov, and P. M. Echenique
   J. Appl. Phys. 120, 085708 (2016).
6. 4006 Modeling surface motion effects in N-2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model
   F. Nattino, O. Galparsoro, F. Costanzo, R. Diez Muino, M. Alducin, and G. -J. Kroes
   J. Chem. Phys. 144, 244708 (2016).
7. 4007 Molecular electric moments calculated by using natural orbital functional theory
   I. Mitxelena, and M. Piris
   J. Chem. Phys. 144, 204108 (2016).
8. 4008 Probing the electronic structure and Au-C chemical bonding in AuCn- and AuCnH- (n=2, 4, and 6) using high-resolution photoelectron spectroscopy
   I. Leon, F. Ruiperez, J. M. Ugalde, and L. -S. Wang
   J. Chem. Phys. 145, 064304 (2016).
9. 4009 Structure and component dynamics in binary mixtures of poly(2-(dimethylamino)ethyl methacrylate) with water and tetrahydrofuran: A diffraction, calorimetric, and dielectric spectroscopy study
   G. Goracci, A. Arbe, A. Alegria, Y. Su, U. Gasser, and J. Colmenero
   J. Chem. Phys. 144, 154903 (2016).
10. 4010 New structural and electronic properties of (TiO2)(10)
    F. Aguilera-Granja, A. Vega, and L. C. Balbas
    J. Chem. Phys. 144, 234312 (2016).
11. 4011 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).
12. 4012 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).
13. 4013 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).
14. 4014 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).
15. 4015 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).
16. 4016 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).
17. 4017 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).
18. 4018 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).
19. 4019 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).
20. 4020 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).