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Critical analysis and extension of the Hirshfeld atoms in molecules
Critical analysis and extension of the Hirshfeld atoms in molecules
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Critical analysis and extension of the Hirshfeld atoms in molecules

Bultinck, Patrick ; Van Alsenoy, Christian ; Ayers, Paul W. ; Carbó-Dorca, Ramon

The Journal of chemical physics, 2007-04, Vol.126 (14), p.144111-144111-9 [Periódico revisado por pares]

United States: American Institute of Physics

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2
A new all-round density functional based on spin states and SN2 barriers
A new all-round density functional based on spin states and SN2 barriers
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A new all-round density functional based on spin states and SN2 barriers

Swart, Marcel ; Solà, Miquel ; Bickelhaupt, F. Matthias

The Journal of chemical physics, 2009, Vol.131 (9) [Periódico revisado por pares]

American Institute of Physics

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3
Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables
Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables
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Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables

Hashemian, Behrooz ; Millán, Daniel ; Arroyo, Marino

The Journal of chemical physics, 2013-12, Vol.139 (21), p.214101-214101 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
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Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M

The Journal of chemical physics, 2011-03 [Periódico revisado por pares]

American Institute of Physics

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5
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization
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Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

de Jong, G Theodoor ; Solà, Miquel ; Visscher, Lucas ; Bickelhaupt, F Matthias

The Journal of chemical physics, 2004-11, Vol.121 (20), p.9982-9992 [Periódico revisado por pares]

United States: American Institute of Physics

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6
How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?
How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?
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How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J

The Journal of chemical physics, 2011-03 [Periódico revisado por pares]

American Institute of Physics

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7
Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
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Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

Salvador Sedano, Pedro ; Mayer, István

The Journal of chemical physics, 2011-03 [Periódico revisado por pares]

American Institute of Physics

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8
Topological obstructions in the way of data-driven collective variables
Topological obstructions in the way of data-driven collective variables
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Topological obstructions in the way of data-driven collective variables

Hashemian, Behrooz ; Arroyo, Marino

The Journal of chemical physics, 2015-01, Vol.142 (4), p.044102-044102 [Periódico revisado por pares]

United States: American Institute of Physics

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9
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers
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The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

Salvador Sedano, Pedro ; Duran i Portas, Miquel

The Journal of chemical physics, 2011-03 [Periódico revisado por pares]

American Institute of Physics

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10
A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration
A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration
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A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

Martí, Josep ; Bishop, David M

The Journal of chemical physics, 2011-03 [Periódico revisado por pares]

American Institute of Physics

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