Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimers (Q51076506)

28 March 2018

http://europepmc.org/abstract/MED/24939466

title

Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimers (English)

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28 March 2018

http://europepmc.org/abstract/MED/24939466

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Alessandra F Albernaz

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9 June 2020

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9 June 2020

Ricardo Gargano

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9 June 2020

Wiliam F Cunha

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9 June 2020

Edgardo Garcia

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9 June 2020

José R S Politi

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9 June 2020

publication date

18 June 2014

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28 March 2018

http://europepmc.org/abstract/MED/24939466

published in

Journal of Molecular Modeling

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9 June 2020

volume

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9 June 2020

issue

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9 June 2020

page(s)

2298

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Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations

9 June 2020

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Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures

21 January 2018

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Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers

21 January 2018

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Stark coefficients for highly excited rovibrational states of H2O.

21 January 2018

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The greenhouse and antigreenhouse effects on Titan

21 January 2018

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21 January 2018

12 December 2020

Theoretical study of CH4-CH4, CHF3-CH4, CH4-H2O, and CHF3-H2O dimers

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Potential energy surface and second virial coefficient of methane-water from ab initio calculations

21 January 2018

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CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods

21 January 2018

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Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods

21 January 2018

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Through-space spin-spin coupling in van der Waals dimers and CH/pi interacting systems. An ab initio and DFT study

21 January 2018

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Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3

21 January 2018

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Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices

21 January 2018

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12 December 2020

Comparative performance of exchange and correlation density functionals in determining intermolecular interaction potentials of the methane dimer

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12 December 2020

Competitive role of CH4-CH4 and CH-π interactions in C6H6-(CH4)n aggregates: the transition from dimer to cluster features

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12 December 2020

Intermolecular potentials of the methane dimer calculated with Møller-Plesset perturbation theory and density functional theory

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12 December 2020

Does fluoromethane form a hydrogen bond with water?

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Inelastic neutron scattering and molecular dynamics determination of the interaction potential in liquid CD4

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Identifiers

DOI

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9 June 2020

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