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7378 results: 7318 articles and 60 books or book chapters

1. 4441 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).
2. 4442 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).
3. 4443 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).
4. 4444 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).
5. 4445 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).
6. 4446 Molecular electric moments calculated by using natural orbital functional theory
   I. Mitxelena, and M. Piris
   J. Chem. Phys. 144, 204108 (2016).
7. 4447 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).
8. 4448 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).
9. 4449 New structural and electronic properties of (TiO2)(10)
   F. Aguilera-Granja, A. Vega, and L. C. Balbas
   J. Chem. Phys. 144, 234312 (2016).
10. 4450 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).
11. 4451 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).
12. 4452 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).
13. 4453 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).
14. 4454 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).
15. 4455 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).
16. 4456 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).
17. 4457 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).
18. 4458 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).
19. 4459 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).
20. 4460 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).