Ушбу иш иқтибос қилган ишлар

78 та иш

Иш: 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
Мақола1996153 иқтибос
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
Мақола201057 иқтибос
ABI
Carbon Dioxide Emissions, Capture, Storage and Utilization: Review of Materials, Processes and Technologies
Turgut M. Gür
Мақола202111 иқтибос
ABI
From molecules to solids with the DMol3 approach
B. Delley
Мақола20007 иқтибос
ABI
The electrostatic potential: an overview
Jane S. Murray, Peter Politzer
Мақола20115 иқтибос
ABI
The QTAIM Perspective of Chemical Bonding
Paul Lode Albert Popelier
Бошқа20145 иқтибос
ABI
Inhibition of inflammation by berberine: Molecular mechanism and network pharmacology analysis
Kaijun Wang, Jie Yin, Jiayi Chen +3
Мақола20243 иқтибос
ABI
Density Functional Theory Study of the Interaction of Hydrogen with Li6C60
Qian Wang, Puru Jena
Мақола20123 иқтибос
ABI
Decoration of doped C 60 fullerene with alkali metals: Prototype nanomaterial with enhanced binding energy toward hydrogen
Akbar Omidvar, Afshan Mohajeri
Мақола20173 иқтибос
ABI
Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride
Zhuxing Sun, Julia Fischer, Qian Li +7
Мақола20172 иқтибос
ABI
MWCNT Decorated Rich N-Doped Porous Carbon with Tunable Porosity for CO2 Capture
Yuanjie Xiong, Yuan Wang, Housheng Jiang +1
Мақола20212 иқтибос
ABI
Update of the AIM2000‐Program for atoms in molecules
Friedrich Biegler‐König, Jens Schönbohm
Мақола20022 иқтибос
ABI
Anomalous Role of Carbon in Pd‐Catalyzed Selective Hydrogenation
Peng Zhai, Divakar R. Aireddy, Mark B. Berko +6
Мақола20242 иқтибос
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
Мақола20242 иқтибос
ABI
Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
Felipe A. Bulat, Alejandro Toro‐Labbé, Tore Brinck +2
Мақола20102 иқтибос
ABI
A first-principles study on the adsorption behaviour of methanol and ethanol over C59B heterofullerene
Mehdi D. Esrafili, Nafiseh Mohammadirad
Мақола20172 иқтибос
ABI
Carbon dioxide capture with zeotype materials
Donglong Fu, Mark E. Davis
Шарҳ мақола20222 иқтибос
ABI
Light metal decorated graphene-like Si2BN monolayers as hydrogen storage media: A DFT investigation
Minming Jiang, Jiang Xu, Paul Munroe +2
Мақола20232 иқтибос
ABI
Molecular electrostatic potentials and noncovalent interactions
Jane S. Murray, Peter Politzer
Мақола20172 иқтибос
ABI
Ca-decorated novel boron sheet: A potential hydrogen storage medium
Jianchuan Wang, Yong Du, Lixian Sun
Мақола20162 иқтибос
ABI
Ca coated B40 fullerene: A promising material for CO2 storage and separation
Mehdi D. Esrafili, Parisasadat Mousavian
Мақола20212 иқтибос
ABI
A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene
Parisasadat Mousavian, Mehdi D. Esrafili, Jaber Jahanbin Sardroodi
Мақола20222 иқтибос
ABI
Ambient pressure storage of high-density methane in nanoporous carbon coated with graphene
Shuwen Wang, Fernando Vallejos-Burgos, Ayumi Furuse +13
Мақола20252 иқтибос
ABI
Exploring yttrium doped C24 fullerene as a high-capacity reversible hydrogen storage material: DFT investigations
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Мақола20212 иқтибос
ABI
Ab initiostudy of dihydrogen binding in metal-decorated polyacetylene for hydrogen storage
Hoonkyung Lee, Woon Ih Choi, Manh Cuong Nguyen +3
Мақола20072 иқтибос
ABI

Ушбу иш иқтибос қилган ишлар

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