On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl-He complex.
about
Advances in spectroscopy and dynamics of small and medium sized molecules and clusters.Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices.Rotational study of the NH3-CO complex: millimeter-wave measurements and ab initio calculations.Systematic theoretical studies of the interaction of 1,4-diazabicyclo [2.2.2]octane (DABCO) with rare gases.Theoretical spectroscopic characterization at low temperatures of detectable sulfur-organic compounds: ethyl mercaptan and dimethyl sulfide.A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.Explicit correlation treatment of the potential energy surface of CO2 dimer.Potential energy surface of the CO2-N2 van der Waals complex.Theoretical characterization of C7, C7-, and C7+.Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2.Characterization of Zn(q+)-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methods.Theoretical spectroscopic characterization of the ArBeO complex.On the use of explicitly correlated treatment methods for the generation of accurate polyatomic -He/H2 interaction potential energy surfaces: The case of C3-He complex and generalization.Intermolecular configurations dominated by quadrupole-quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO-N2 complex.Cold collisions of SH- with He: Potential energy surface and rate coefficients.Theoretical study of HCN-water interaction: five dimensional potential energy surfaces.Microscopic investigations of site and functional selectivity of triazole for CO2 capture and catalytic applications.
P2860
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P2860
On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl-He complex.
description
2013 nî lūn-bûn
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2013年の論文
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2013年学术文章
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2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
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2013年學術文章
@zh-hant
name
On the accuracy of explicitly ...... ication to the HCl-He complex.
@en
On the accuracy of explicitly ...... ication to the HCl-He complex.
@nl
type
label
On the accuracy of explicitly ...... ication to the HCl-He complex.
@en
On the accuracy of explicitly ...... ication to the HCl-He complex.
@nl
prefLabel
On the accuracy of explicitly ...... ication to the HCl-He complex.
@en
On the accuracy of explicitly ...... ication to the HCl-He complex.
@nl
P2093
P2860
P356
P1476
On the accuracy of explicitly ...... ication to the HCl-He complex.
@en
P2093
Kamel Hammami
Majdi Hochlaf
Mathieu Lanza
Nejm Eddine Jaidane
Yosra Ajili
Yulia N Kalugina
P2860
P304
10062-10070
P356
10.1039/C3CP44708A
P407
P577
2013-02-27T00:00:00Z