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Refinado por: assunto: Inorganic, Organic, Physical And Analytical Chemistry remover assunto: Spectra remover
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Ln3FeGaQ7: A new series of transition-metal rare-earth chalcogenides
Ln3FeGaQ7: A new series of transition-metal rare-earth chalcogenides
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Ln3FeGaQ7: A new series of transition-metal rare-earth chalcogenides

Yin, Wenlong ; Wang, Wendong ; Kang, Lei ; Lin, Zheshuai ; Feng, Kai ; Shi, Youguo ; Hao, Wenyu ; Yao, Jiyong ; Wu, Yicheng

Journal of solid state chemistry, 2013-06, Vol.202, p.269-275 [Periódico revisado por pares]

Amsterdam: Elsevier Inc

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Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates
Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates
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Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

Cheng, Xiaolu ; Steele, Ryan P

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104105-104105 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
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Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

Grell, Gilbert ; Bokarev, Sergey I ; Winter, Bernd ; Seidel, Robert ; Aziz, Emad F ; Aziz, Saadullah G ; Kühn, Oliver

The Journal of chemical physics, 2015-08, Vol.143 (7), p.074104-074104 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores
Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores
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Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores

Andzelm, Jan ; Rinderspacher, Berend C ; Rawlett, Adam ; Dougherty, Joseph ; Baer, Roi ; Govind, Niranjan

Journal of Chemical Theory and Computation, 5(10):2835-2846, 2009-10, Vol.5 (10), p.2835-2846 [Periódico revisado por pares]

United States: American Chemical Society

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5
Stability, electronic structures and transport properties of armchair (10, 10) BN/C nanotubes
Stability, electronic structures and transport properties of armchair (10, 10) BN/C nanotubes
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Stability, electronic structures and transport properties of armchair (10, 10) BN/C nanotubes

Xiao, H.P. ; He, Chaoyu ; Zhang, C.X. ; Sun, L.Z. ; Zhou, Pan ; Zhong, Jianxin

Journal of solid state chemistry, 2013-04, Vol.200, p.294-298 [Periódico revisado por pares]

Amsterdam: Elsevier Inc

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Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics
Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics
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Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics

Zimmermann, Tomáš ; Vaníček, Jiří

The Journal of chemical physics, 2014-10, Vol.141 (13), p.134102-134102 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Formation of hydroxyl and water layers on MgO films studied with ambient pressure XPS
Formation of hydroxyl and water layers on MgO films studied with ambient pressure XPS
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Formation of hydroxyl and water layers on MgO films studied with ambient pressure XPS

Newberg, John T. ; Starr, David E. ; Yamamoto, Susumu ; Kaya, Sarp ; Kendelewicz, Tom ; Mysak, Erin R. ; Porsgaard, Soeren ; Salmeron, Miquel B. ; Brown, Gordon E. ; Nilsson, Anders ; Bluhm, Hendrik

Surface science, 2011, Vol.605 (1), p.89-94 [Periódico revisado por pares]

Kidlington: Elsevier B.V

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8
Quantum chemical study of the geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters and assignment of the anion photoelectron spectra
Quantum chemical study of the geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters and assignment of the anion photoelectron spectra
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Quantum chemical study of the geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters and assignment of the anion photoelectron spectra

Tran, Quoc Tri ; Tran, Van Tan

The Journal of chemical physics, 2016-06, Vol.144 (21) [Periódico revisado por pares]

United States

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9
Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system
Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system
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Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system

Wang, Yu ; Zheng, Xiao ; Li, Bin ; Yang, Jinlong

The Journal of chemical physics, 2014-08, Vol.141 (8), p.084713-084713 [Periódico revisado por pares]

United States: American Institute of Physics

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10
The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction
The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction
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The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

Luppi, Eleonora ; Head-Gordon, Martin

The Journal of chemical physics, 2013-10, Vol.139 (16), p.164121-164121 [Periódico revisado por pares]

United States: American Institute of Physics

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