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Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
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Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Peverati, Roberto ; Truhlar, Donald G

The Journal of chemical physics, 2012-04, Vol.136 (13), p.134704-134704-10 [Periódico revisado por pares]

United States: American Institute of Physics

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2
Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate
Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate
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Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate

Ruggiero, Michael T ; Erba, Alessandro ; Orlando, Roberto ; Korter, Timothy M

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (46), p.31023-31029 [Periódico revisado por pares]

England

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3
A new analytical potential energy surface for the adsorption system CO/Cu(100)
A new analytical potential energy surface for the adsorption system CO/Cu(100)
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A new analytical potential energy surface for the adsorption system CO/Cu(100)

Marquardt, Roberto ; Cuvelier, Frédéric ; Olsen, Roar A ; Baerends, Evert Jan ; Tremblay, Jean Christophe ; Saalfrank, Peter

The Journal of chemical physics, 2010-02, Vol.132 (7), p.074108-074108-17 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Total cross section measurements for electron scattering on silicon tetrafluoride
Total cross section measurements for electron scattering on silicon tetrafluoride
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Total cross section measurements for electron scattering on silicon tetrafluoride

Karwasz, Grzegorz P. ; Brusa, Roberto S. ; Piazza, Andrea ; Zecca, Antonio ; Możejko, Paweł ; Kasperski, Grzegorz ; Szmytkowski, Czesław

Chemical physics letters, 1998-02, Vol.284 (1), p.128-134 [Periódico revisado por pares]

Elsevier B.V

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5
Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects
Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects
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Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects

Hangele, Tim ; Dolg, Michael ; Hanrath, Michael ; Cao, Xiaoyan ; Schwerdtfeger, Peter

The Journal of chemical physics, 2012-06, Vol.136 (21), p.214105-214105-11 [Periódico revisado por pares]

United States: American Institute of Physics

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6
Quantum chemical assessment of the binding energy of CuO
Quantum chemical assessment of the binding energy of CuO
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Quantum chemical assessment of the binding energy of CuO

Rezabal, Elixabete ; Gauss, Jürgen ; Matxain, Jon M ; Berger, Robert ; Diefenbach, Martin ; Holthausen, Max C

The Journal of chemical physics, 2011-02, Vol.134 (6), p.064304-064304-13 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Characterization of gas phase WC2+: a thermodynamically stable carbide dication
Characterization of gas phase WC2+: a thermodynamically stable carbide dication
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Characterization of gas phase WC2+: a thermodynamically stable carbide dication

Sabor, S ; Touimi Benjelloun, A ; Mogren Al Mogren, M ; Hochlaf, M

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (39), p.21356-21362 [Periódico revisado por pares]

England: Royal Society of Chemistry

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