DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots

Improving the sensitive property of graphene-based gas sensor by illumination and heating

(2017) Hui Li et al.   Sensor Review

DFT-based investigation on adsorption of methane on pristine and defected graphene

(2017) V. S. Anithaa et al.   STRUCTURAL CHEMISTRY

Evolution of the structural and electronic properties of small alkali metal-doped aluminum clusters

(2017) K.O. Alcantar-Medina et al.   Computational and Theoretical Chemistry

Room-temperature NH3 sensing of graphene oxide film and its enhanced response on the laser-textured silicon

(2017) Suwan Zhu et al.   Scientific Reports

Suspended Graphene-Based Gas Sensor with 1-mW Energy Consumption

(2017) Jong-Hyun Kim et al.   Micromachines

Enhanced sensitivity of graphene ammonia gas sensors using molecular doping

(2016) Seyedeh Maryam Mortazavi Zanjani et al.   APPLIED PHYSICS LETTERS

A comparative DFT study on the CO oxidation reaction over Al- and Ge-embedded graphene as efficient metal-free catalysts

(2016) Mehdi D. Esrafili et al.   APPLIED SURFACE SCIENCE

Al-doped graphene as a new nanostructure adsorbent for some halomethane compounds: DFT calculations

(2016) Ali Shokuhi Rad   SURFACE SCIENCE

Tuning the electronic structure of graphene through nitrogen doping: experiment and theory

(2016) Niloofar Ketabi et al.   RSC Advances

Adsorption behavior of Co anchored on graphene sheets toward NO, SO2, NH3, CO and HCN molecules

(2015) Yanan Tang et al.   APPLIED SURFACE SCIENCE

Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets

(2015) Mansoureh Pashangpour et al.   JOURNAL OF MOLECULAR MODELING

Meta-Hybrid Density Functional Theory Study of Adsorption of Imidazolium- and Ammonium-Based Ionic Liquids on Graphene Sheet

(2015) Mehdi Shakourian-Fard et al.   Journal of Physical Chemistry C

Ultrasensitive gas detection of large-area boron-doped graphene

(2015) Ruitao Lv et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density functional study of Al-doped graphene nanostructure towards adsorption of CO, CO2 and H2O

(2015) Ali Shokuhi Rad et al.   SYNTHETIC METALS

Charge transfer and electronic doping in nitrogen-doped graphene

(2015) Frédéric Joucken et al.   Scientific Reports

Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

(2014) Pier Luigi Silvestrelli et al.   JOURNAL OF CHEMICAL PHYSICS

Selective detection of F2 in the presence of CO, N2, O2, and H2 molecules using a ZnO nanocluster

(2014) Ali Ahmadi Peyghan et al.   MONATSHEFTE FUR CHEMIE

DFT study of NH3 adsorption on pristine, Ni- and Si-doped graphynes

(2014) Ali Ahmadi Peyghan et al.   PHYSICS LETTERS A

Adsorption of CH4 on nitrogen- and boron-containing carbon models of coal predicted by density-functional theory

(2013) Xiao-Qiang Liu et al.   APPLIED SURFACE SCIENCE

Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study

(2012) Brandon C. Wood et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-D3)

(2012) Nian-Xiang Qiu et al.   Computational and Theoretical Chemistry

Nitrogen-doped graphene: beyond single substitution and enhanced molecular sensing

(2012) Ruitao Lv et al.   Scientific Reports

An ab initio study on gas sensing properties of graphene and Si-doped graphene

(2011) Y. Zou et al.   EUROPEAN PHYSICAL JOURNAL B

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction

(2011) Ying Chen et al.   JOURNAL OF MOLECULAR MODELING

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

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

Methane adsorption on graphene from first principles including dispersion interaction

(2011) C. Thierfelder et al.   SURFACE SCIENCE

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Band gap opening of monolayer and bilayer graphene doped with aluminium, silicon, phosphorus, and sulfur

(2010) Pablo A. Denis   CHEMICAL PHYSICS LETTERS

Hydrogen sensor based on a graphene – palladium nanocomposite

(2010) Ulrich Lange et al.   ELECTROCHIMICA ACTA

A multiscale study of electronic structure and quantum transport in C6n2H6n-based graphene quantum dots

(2010) I Deretzis et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study

(2009) Jiayu Dai et al.   APPLIED PHYSICS LETTERS

Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: A first principle study

(2009) Mei Chi et al.   COMPUTATIONAL MATERIALS SCIENCE

The water-benzene interaction: Insight from electronic structure theories

(2009) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Stability of the Water−Graphite Complexes

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

Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study

(2009) Yong-Hui Zhang et al.   NANOTECHNOLOGY

Enhancement of CO detection in Al doped graphene

(2008) Z.M. Ao et al.   CHEMICAL PHYSICS LETTERS