Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study

Pattern Formation Due to Fluorination on Graphene Fragments: Structures, Hopping Behavior, and Magnetic Properties

(2013) A. Nijamudheen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extension of the B3LYP–dispersion-correcting potential approach to the accurate treatment of both inter- and intra-molecular interactions

(2013) Gino A. DiLabio et al.   THEORETICAL CHEMISTRY ACCOUNTS

Adsorption of H2S molecules by cucurbit[7]uril: an ab initio vdW-DF study

(2013) Masoud Darvish Ganji et al.   RSC Advances

Permeation of low-Z atoms through carbon sheets: Density functional theory study on energy barriers and deformation effects

(2013) Stefan E. Huber et al.   AIP Advances

Do Cation⋅⋅⋅π Interactions Always Need to be 1:1?

(2012) Sharon Achamma Abraham et al.   CHEMPHYSCHEM

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

(2012) Holger Kruse et al.   JOURNAL OF CHEMICAL PHYSICS

Interaction of Nucleobases with Wrinkled Graphene Surface: Dispersion Corrected DFT and AFM Studies

(2012) Swati Panigrahi et al.   Journal of Physical Chemistry C

Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution

(2012) Jeffrey R. Reimers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The performance of density functional based methods in the description of selected biological systems and processes

(2012) Marta E. Alberto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane

(2011) Abdiravuf A. Dzhurakhalov et al.   CARBON

Reversible Hydrogen Storage by Controlled Buckling of Graphene Layers

(2011) Valentina Tozzini et al.   Journal of Physical Chemistry C

The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene

(2011) Z. M. Ao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Electric Field Activated Hydrogen Dissociative Adsorption to Nitrogen-Doped Graphene

(2010) Z. M. Ao et al.   Journal of Physical Chemistry C

B36N36 fullerene-like nanocages: A novel material for drug delivery

(2010) M.D. Ganji et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

High-capacity hydrogen storage in Al-adsorbed graphene

(2010) Z. M. Ao et al.   PHYSICAL REVIEW B

Extended atomic hydrogen dimer configurations on the graphite(0001) surface

(2009) Ž. Šljivančanin et al.   JOURNAL OF CHEMICAL PHYSICS

Spectroscopic Study of the Benchmark Mn+−H2Complex

(2009) Viktoras Dryza et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modelling doped (Ni, Pd, Pt) sulfur–nitrolic systems as new motifs for storage of hydrogen

(2009) Ayan Datta   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

(2008) Julian Tirado-Rives et al.   Journal of Chemical Theory and Computation

IRMPD spectra of Gly·NH4+and proton-bound betaine dimer: evidence for the smallest gas phase zwitterionic structures

(2008) Ronghu Wu et al.   JOURNAL OF MASS SPECTROMETRY

Interaction between Glycine/Glycine Radicals and Intrinsic/Boron-Doped (8,0) Single-Walled Carbon Nanotubes: A Density Functional Theory Study

(2008) Wenming Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE