Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons

Photochemistry of polycyclic aromatic hydrocarbons in cosmic water ice

(2011) J. Bouwman et al.   ASTRONOMY & ASTROPHYSICS

Evaporation processes of water molecules from graphene edge: DFT and MD study

(2011) Shigeaki Abe et al.   COMPUTATIONAL MATERIALS SCIENCE

Density Functional Theory Study on the Water Clusters on Graphene Chip

(2011) Shigeaki Abe et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Communication: Determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging

(2011) Blithe E. Rocher-Casterline et al.   JOURNAL OF CHEMICAL PHYSICS

Photochemistry of Pyrene with Water at Low Temperature: Study of Atmospherical and Astrochemical Interest

(2011) Zohra Guennoun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

(2011) Jiří Kysilka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular dynamics simulations on [FePAH]+π-complexes of astrophysical interest: anharmonic infrared spectroscopy

(2011) Aude Simon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photochemistry of coronene with water at 10 K: first tentative identification by infrared spectroscopy of oxygen containing coronene products

(2011) Zohra Guennoun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the physisorption of water on graphene: a CCSD(T) study

(2011) Elena Voloshina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption and diffusion of water on graphene from first principles

(2011) Jie Ma et al.   PHYSICAL REVIEW B

Photochemistry of polycyclic aromatic hydrocarbons in cosmic water ice

(2010) J. Bouwman et al.   ASTRONOMY & ASTROPHYSICS

THE COMPUTED INFRARED SPECTRA OF A VARIETY OF [FePAH]+COMPLEXES: MID- AND FAR-INFRARED FEATURES

(2010) A. Simon et al.   ASTROPHYSICAL JOURNAL

Interaction of Water Molecules with Graphene: A Density Functional Theory and Molecular Dynamics Study

(2010) Shigeaki Abe et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Finite-temperature infrared spectroscopy of polycyclic aromatic hydrocarbon molecules. II. Principal mode analysis and self-consistent phonons

(2010) F. Calvo et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations of Anharmonic Infrared Spectra of [SiPAH]+π-Complexes

(2010) B. Joalland et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods

(2010) Glen R. Jenness et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photochemistry of the PAH pyrene in water ice: the case for ion-mediated solid-state astrochemistry

(2009) J. Bouwman et al.   ASTRONOMY & ASTROPHYSICS

THE FAR-INFRARED EMISSION FROM THE Mg+-PAH SPECIES

(2009) Charles W. Bauschlicher et al.   ASTROPHYSICAL JOURNAL

THE INFRARED SPECTRA OF VERY LARGE IRREGULAR POLYCYCLIC AROMATIC HYDROCARBONS (PAHs): OBSERVATIONAL PROBES OF ASTRONOMICAL PAH GEOMETRY, SIZE, AND CHARGE

(2009) Charles W. Bauschlicher et al.   ASTROPHYSICAL JOURNAL

Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons

(2009) Enrique M. Cabaleiro-Lago et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank et al.   JOURNAL OF CHEMICAL PHYSICS

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters

(2009) Mathias Rapacioli et al.   JOURNAL OF CHEMICAL PHYSICS

Benzene−Water (BZWn(n= 1 − 10)) Clusters

(2009) M. Prakash et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction

(2009) Glen R. Jenness et al.   Journal of Physical Chemistry C

Structure and Stability of the Water−Graphite Complexes

(2009) Miroslav Rubeš et al.   Journal of Physical Chemistry C

Density-functional based tight-binding: an approximate DFT method

(2009) Augusto F. Oliveira et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Fe+- and Mg+-polycyclic aromatic hydrocarbon complexes

(2009) Charles W. Bauschlicher   MOLECULAR PHYSICS

Theoretical investigations for the molecular structures and binding energies for C6H6(H2O) n , (n = 1–7) complexes

(2009) Seung-Joon Kim et al.   MOLECULAR PHYSICS

A potential surface for the interaction between water and coronene as a model for a hydrophobic surface

(2009) Estelle M. Huff et al.   MOLECULAR PHYSICS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Interstellar Polycyclic Aromatic Hydrocarbon Molecules

(2008) A.G.G.M. Tielens   Annual Review of Astronomy and Astrophysics

Signature of [SiPAH]+ π-complexes in the interstellar medium

(2008) B. Joalland et al.   ASTRONOMY & ASTROPHYSICS

Catalyzed Routes to Molecular Hydrogen Formation and Hydrogen Addition Reactions on Neutral Polycyclic Aromatic Hydrocarbons under Interstellar Conditions

(2008) E. Rauls et al.   ASTROPHYSICAL JOURNAL

The Infrared Spectra of Very Large, Compact, Highly Symmetric, Polycyclic Aromatic Hydrocarbons (PAHs)

(2008) Charles W. Bauschlicher et al.   ASTROPHYSICAL JOURNAL

Far-Infrared Band Strengths in the Water Dimer:  Experiments and Calculations

(2008) Justinas Ceponkus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water−Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study†

(2008) Lyudmila V. Slipchenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water Confined in Nanotubes and between Graphene Sheets:  A First Principle Study

(2008) Giancarlo Cicero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complete basis set limit ofAb initio binding energies and geometrical parameters for various typical types of complexes

(2007) Seung Kyu Min et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY