相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Comparative investigation of pure and mixed rare gas atoms on coronene molecules
Rocio Rodriguez-Cantano et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Electronic absorption spectra of C+60-L (L = He, Ne, Ar, Kr, H2, D2, N2) complexes
Mathias Holz et al.
JOURNAL OF MOLECULAR SPECTROSCOPY (2017)
A Novel Nanoporous Graphite Based on Graphynes: First-Principles Structure and Carbon Dioxide Preferential Physisorption
Massimiiiano Bartolomei et al.
ACS APPLIED MATERIALS & INTERFACES (2016)
Hydrogenation and dehydrogenation of interstellar PAHs: Spectral characteristics and H2 formation
H. Andrews et al.
ASTRONOMY & ASTROPHYSICS (2016)
Selectivity in the inelastic rotational scattering of hydrogen molecules from graphite
Maria Rutigliano et al.
CHEMICAL PHYSICS (2016)
Solvation of carbonaceous molecules by para-H2 and ortho-D2 clusters. I. Polycyclic aromatic hydrocarbons
F. Calvo et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
The adsorption of helium atoms on coronene cations
Thomas Kurzthaler et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Examination of the Feynman-Hibbs Approach in the Study of NeN-Coronene Clusters at Low Temperatures
Rocio Rodriguez-Cantano et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Hydrogen motions in defective graphene: the role of surface defects
Chiara Cavallari et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Hydrogenation and dehydrogenation of interstellar PAHs: Spectral characteristics and H2 formation
H. Andrews et al.
ASTRONOMY & ASTROPHYSICS (2016)
First principles investigation of hydrogen physical adsorption on graphynes' layers
Massimiliano Bartolomei et al.
CARBON (2015)
Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations
Rocio Rodriguez-Cantano et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Low-energy structures of benzene clusters with a novel accurate potential surface
M. Bartolomei et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Nuclear Bound States of Molecular Hydrogen Physisorbed on Graphene: An Effective Two-Dimensional Model
Maria Pilar de Lara-Castells et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Coating Polycyclic Aromatic Hydrocarbon Cations with Helium Clusters: Snowballs and Slush
Florent Calvo
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Resonant-Enhanced Spectroscopy of Molecular Rotations with a Scanning Tunneling Microscope
Fabian Donat Natterer et al.
ACS NANO (2014)
Intermolecular symmetry-adapted perturbation theory study of large organic complexes
Andreas Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Penetration Barrier of Water through Graphynes' Pores: First-Principles Predictions and Force Field Optimization
Massimiliano Bartolomei et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study
Md Bin Yeamin et al.
RSC ADVANCES (2014)
Adsorption of hydrogen on neutral and charged fullerene: Experiment and theory
A. Kaiser et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite
Justin Petucci et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Global Potentials for the Interaction between Rare Gases and Graphene-Based Surfaces: An Atom-Bond Pairwise Additive Representation
Massimiliano Bartolomei et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Prospects for hydrogen storage in graphene
Valentina Tozzini et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Second layer of H2 and D2 adsorbed on graphene
M. C. Gordillo et al.
PHYSICAL REVIEW B (2013)
H2 on corrugated graphene: Diffusion Monte Carlo calculations
M. C. Gordillo
PHYSICAL REVIEW B (2013)
Physisorption and ortho-para conversion of molecular hydrogen on solid surfaces
K. Fukutani et al.
PROGRESS IN SURFACE SCIENCE (2013)
Optimal covering of C60 fullerene by rare gases
S. Acosta-Gutierrez et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Physisorption, Diffusion, and Chemisorption Pathways of H2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations
Francesca Costanzo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Confinement Effects on Water Clusters Inside Carbon Nanotubes
J. Hernandez-Rojas et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT plus Disp methods for the interaction energies of endohedral complexes of the C-60 fullerene with a rare gas atom
Andreas Hesselmann et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Phase transitions of H2 adsorbed on the surface of single carbon nanotubes
M. C. Gordillo et al.
PHYSICAL REVIEW B (2011)
An adiabatic-hindered-rotor treatment allows para-H2 to be treated as if it were spherical
Hui Li et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential
Vladimir Spirko et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
Michal Pitonak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Modeling Water Clusters on Cationic Carbonaceous Seeds
J. Hernandez-Rojas et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
DFT/CC investigation of physical adsorption on a graphite (0001) surface
Miroslav Rubes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Phase diagram of H2 adsorbed on graphene
M. C. Gordillo et al.
PHYSICAL REVIEW B (2010)
INFRARED SPECTRA OF ISOLATED PROTONATED POLYCYCLIC AROMATIC HYDROCARBON MOLECULES
Harald Knorke et al.
ASTROPHYSICAL JOURNAL LETTERS (2009)
DFT/CCSD(T) Investigation of the Interaction of Molecular Hydrogen with Carbon Nanostructures
Miroslav Rubes et al.
CHEMPHYSCHEM (2009)
Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations
Fernando Pirani et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Global potential energy minima of C60(H2O)n clusters
J. Hernandez-Rojas et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
The rovibrational distribution of H2 and HD formed on a graphite surface at 15-50 K
SC Creighan et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Global minima of (C60)nCa2+, (C60)nF- and (C60)nI- clusters
J Hernández-Rojas et al.
CHEMICAL PHYSICS LETTERS (2005)
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
A Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Atom-bond pairwise additive representation for intermolecular potential energy surfaces
F Pirani et al.
CHEMICAL PHYSICS LETTERS (2004)
Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl-) and (C60)nYCl (Y=Li,Na,K) clusters for n≤13
J Hernández-Rojas et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Global minima for rare gas clusters containing one alkali metal ion
J Hernández-Rojas et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Quantum wavepacket investigation of Eley Rideal formation of H2 on a relaxing graphite surface
S Morisset et al.
CHEMICAL PHYSICS LETTERS (2003)
An improved thermodynamic energy estimator for path integral simulations
KR Glaesemann et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Submonolayer molecular hydrogen on graphite: A path-integral Monte Carlo study
K Nho et al.
PHYSICAL REVIEW B (2002)
Range, strength and anisotropy of intermolecular forces in atom-molecule systems: an atom-bond pairwise additivity approach
F Pirani et al.
CHEMICAL PHYSICS LETTERS (2001)
Hydrogen atom recombination on graphite at 10 K via the Eley-Rideal mechanism
M Rutigliano et al.
CHEMICAL PHYSICS LETTERS (2001)
Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
An accurate H2-H2 interaction potential from first principles (vol 112, pg 4465, 2000)
P Diep et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Density functional study of adsorption of molecular hydrogen on graphene layers
JS Arellano et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism
AJ Farebrother et al.
CHEMICAL PHYSICS LETTERS (2000)
An accurate H2-H2 interaction potential from first principles
P Diep et al.
JOURNAL OF CHEMICAL PHYSICS (2000)