Ushbu ish iqtibos qilgan ishlar

78 ta ish

Ish: Enhancing CO2 adsorption capacity of C60 fullerene through boron doping and lithium decoration: A DFT study

Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof
Maqola1996153 iqtibos
ABI
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme, Jens Antony, Stephan Ehrlich +1
Maqola201057 iqtibos
ABI
Carbon Dioxide Emissions, Capture, Storage and Utilization: Review of Materials, Processes and Technologies
Turgut M. Gür
Maqola202111 iqtibos
ABI
From molecules to solids with the DMol3 approach
B. Delley
Maqola20007 iqtibos
ABI
The electrostatic potential: an overview
Jane S. Murray, Peter Politzer
Maqola20115 iqtibos
ABI
The QTAIM Perspective of Chemical Bonding
Paul Lode Albert Popelier
Boshqa20145 iqtibos
ABI
Inhibition of inflammation by berberine: Molecular mechanism and network pharmacology analysis
Kaijun Wang, Jie Yin, Jiayi Chen +3
Maqola20243 iqtibos
ABI
Density Functional Theory Study of the Interaction of Hydrogen with Li6C60
Qian Wang, Puru Jena
Maqola20123 iqtibos
ABI
Decoration of doped C 60 fullerene with alkali metals: Prototype nanomaterial with enhanced binding energy toward hydrogen
Akbar Omidvar, Afshan Mohajeri
Maqola20173 iqtibos
ABI
Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride
Zhuxing Sun, Julia Fischer, Qian Li +7
Maqola20172 iqtibos
ABI
MWCNT Decorated Rich N-Doped Porous Carbon with Tunable Porosity for CO2 Capture
Yuanjie Xiong, Yuan Wang, Housheng Jiang +1
Maqola20212 iqtibos
ABI
Update of the AIM2000‐Program for atoms in molecules
Friedrich Biegler‐König, Jens Schönbohm
Maqola20022 iqtibos
ABI
Anomalous Role of Carbon in Pd‐Catalyzed Selective Hydrogenation
Peng Zhai, Divakar R. Aireddy, Mark B. Berko +6
Maqola20242 iqtibos
ABI
Shaping of MIL-53-Al and MIL-101 MOF for CO2/CH4, CO2/N2 and CH4/N2 separation
Narendra Singh, Suman Dalakoti, Anjali Sharma +5
Maqola20242 iqtibos
ABI
Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
Felipe A. Bulat, Alejandro Toro‐Labbé, Tore Brinck +2
Maqola20102 iqtibos
ABI
A first-principles study on the adsorption behaviour of methanol and ethanol over C59B heterofullerene
Mehdi D. Esrafili, Nafiseh Mohammadirad
Maqola20172 iqtibos
ABI
Carbon dioxide capture with zeotype materials
Donglong Fu, Mark E. Davis
Sharh maqola20222 iqtibos
ABI
Light metal decorated graphene-like Si2BN monolayers as hydrogen storage media: A DFT investigation
Minming Jiang, Jiang Xu, Paul Munroe +2
Maqola20232 iqtibos
ABI
Molecular electrostatic potentials and noncovalent interactions
Jane S. Murray, Peter Politzer
Maqola20172 iqtibos
ABI
Ca-decorated novel boron sheet: A potential hydrogen storage medium
Jianchuan Wang, Yong Du, Lixian Sun
Maqola20162 iqtibos
ABI
Ca coated B40 fullerene: A promising material for CO2 storage and separation
Mehdi D. Esrafili, Parisasadat Mousavian
Maqola20212 iqtibos
ABI
A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene
Parisasadat Mousavian, Mehdi D. Esrafili, Jaber Jahanbin Sardroodi
Maqola20222 iqtibos
ABI
Ambient pressure storage of high-density methane in nanoporous carbon coated with graphene
Shuwen Wang, Fernando Vallejos-Burgos, Ayumi Furuse +13
Maqola20252 iqtibos
ABI
Exploring yttrium doped C24 fullerene as a high-capacity reversible hydrogen storage material: DFT investigations
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Maqola20212 iqtibos
ABI
Ab initiostudy of dihydrogen binding in metal-decorated polyacetylene for hydrogen storage
Hoonkyung Lee, Woon Ih Choi, Manh Cuong Nguyen +3
Maqola20072 iqtibos
ABI

Ushbu ish iqtibos qilgan ishlar

Generalized Gradient Approximation Made Simple

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

Carbon Dioxide Emissions, Capture, Storage and Utilization: Review of Materials, Processes and Technologies

From molecules to solids with the DMol3 approach

The electrostatic potential: an overview

The QTAIM Perspective of Chemical Bonding

Inhibition of inflammation by berberine: Molecular mechanism and network pharmacology analysis

Density Functional Theory Study of the Interaction of Hydrogen with Li<sub>6</sub>C<sub>60</sub>

Decoration of doped C 60 fullerene with alkali metals: Prototype nanomaterial with enhanced binding energy toward hydrogen

Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride

MWCNT Decorated Rich N-Doped Porous Carbon with Tunable Porosity for CO2 Capture

Update of the AIM2000‐Program for atoms in molecules

Anomalous Role of Carbon in Pd‐Catalyzed Selective Hydrogenation

Shaping of MIL-53-Al and MIL-101 MOF for CO2/CH4, CO2/N2 and CH4/N2 separation

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

A first-principles study on the adsorption behaviour of methanol and ethanol over C<sub>59</sub>B heterofullerene

Carbon dioxide capture with zeotype materials

Light metal decorated graphene-like Si2BN monolayers as hydrogen storage media: A DFT investigation

Molecular electrostatic potentials and noncovalent interactions

Ca-decorated novel boron sheet: A potential hydrogen storage medium

Ca coated B40 fullerene: A promising material for CO2 storage and separation

A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene

Ambient pressure storage of high-density methane in nanoporous carbon coated with graphene

Exploring yttrium doped C24 fullerene as a high-capacity reversible hydrogen storage material: DFT investigations

<i>Ab initio</i>study of dihydrogen binding in metal-decorated polyacetylene for hydrogen storage