(Q42669260)

4 November 2017

title

Ab initio carbon capture in open-site metal-organic frameworks (English)

1 reference

4 November 2017

1 reference

Metal-organic framework

1 reference

carbon capture and storage

inferred from title

1 reference

7

1 reference

4 November 2017

Allison L Dzubak

1

0 references

Li-Chiang Lin

Li-Chiang Lin

2

0 references

Laura Gagliardi

Laura Gagliardi

8

0 references

Sergey N Maximoff

Sergey N Maximoff

6

0 references

Roberta Poloni

5

Roberta Poloni

1 reference

4 November 2017

Jihan Kim

3

1 reference

4 November 2017

Joseph A Swisher

4

1 reference

4 November 2017

publication date

19 August 2012

1 reference

4 November 2017

1 reference

4 November 2017

volume

4

1 reference

4 November 2017

issue

10

1 reference

4 November 2017

page(s)

810-816

1 reference

Stabilization wedges: solving the climate problem for the next 50 years with current technologies

4 November 2017

cites work

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Carbon dioxide capture: prospects for new materials

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Carbon dioxide capture in metal-organic frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

A Chemically Functionalizable Nanoporous Material [Cu3(TMA)2(H2O)3]n

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Metal-organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

High-capacity methane storage in metal-organic frameworks M2(dhtp): the important role of open metal sites

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Capture of carbon dioxide from air and flue gas in the alkylamine-appended metal-organic framework mmen-Mg2(dobpdc).

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Comparative molecular simulation study of CO2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

In silico screening of metal-organic frameworks in separation applications.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

The coordination of uranyl in water: a combined quantum chemical and molecular simulation study

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Local properties of quantum chemical systems: the LoProp approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Stability effects on CO2 adsorption for the DOBDC series of metal-organic frameworks.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Dramatic tuning of carbon dioxide uptake via metal substitution in a coordination polymer with cylindrical pores

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Effect of humidity on the performance of microporous coordination polymers as adsorbents for CO2 capture

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Ab initio study of hydrogen adsorption in MOF-5.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

CO2 capture by metal-organic frameworks with van der Waals density functionals

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

The SIESTA method for ab initio order-N materials simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

MOLCAS: a program package for computational chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

In silico screening of carbon-capture materials

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Investigating the potential of MgMOF-74 membranes for CO2 capture

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

Efficient implementation of a van der Waals density functional: application to double-wall carbon nanotubes

21 January 2018

1 reference

12 December 2020

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators

1 reference

12 December 2020

Adsorption of CO2 and CH4 on a magnesium-based metal organic framework

1 reference

12 December 2020

New Relativistic ANO Basis Sets for Transition Metal Atoms

1 reference

12 December 2020

A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability

1 reference

12 December 2020

Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

7 January 2021

inferred from DOI database lookup

DREIDING: a generic force field for molecular simulations

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

7 January 2021

inferred from DOI database lookup

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set

1 reference

https://api.crossref.org/works/10.1038%2FNCHEM.1432

7 January 2021

inferred from DOI database lookup

Identifiers

DOI

10.1038/NCHEM.1432

1 reference

4 November 2017

1 reference