Multiscale Computational Screening of Metal–Organic Frameworks for Kr/Xe Adsorption Separation: A Structure–Property Relationship-Based Screening Strategy

A study on the adsorptions of SO2 on pristine and phosphorus-doped silicon carbide nanotubes as potential gas sensors

(2020) Wang-qiang Lin et al.   CERAMICS INTERNATIONAL

New Discovery of Metal–Organic Framework UTSA-280: Ultrahigh Adsorption Selectivity of Krypton over Xenon

(2020) Xue-lian Xiong et al.   Journal of Physical Chemistry C

Theoretical study of NO2 adsorption on SiCNT and P-doped SiCNT

(2020) Wang-qiang Lin et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Metal-Organic Frameworks for Helium Recovery from Natural Gas via N2/He Separation: A Computational Screening

(2019) Pezhman Zarabadi-Poor et al.   Journal of Physical Chemistry C

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

(2019) Yongchul G. Chung et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Metal-Organic Frameworks for Separation

(2018) Xiang Zhao et al.   ADVANCED MATERIALS

Sensing and capture of toxic and hazardous gases and vapors by metal–organic frameworks

(2018) Hao Wang et al.   CHEMICAL SOCIETY REVIEWS

Metal–organic framework derived nanoporous carbons with highly selective adsorption and separation of xenon

(2018) Youjin Gong et al.   Journal of Materials Chemistry A

Xenon Gas Separation and Storage Using Metal-Organic Frameworks

(2018) Debasis Banerjee et al.   Chem

High-Throughput Screening of MOF Adsorbents and Membranes for H2 Purification and CO2 Capture

(2018) Gokay Avci et al.   ACS Applied Materials & Interfaces

Molecular sieving of ethylene from ethane using a rigid metal–organic framework

(2018) Rui-Biao Lin et al.   NATURE MATERIALS

Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite

(2017) Narasimhan Loganathan et al.   Journal of Physical Chemistry C

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

(2017) Corentin Lefebvre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Chemistry Methods for Nanoporous Materials

(2016) Jack D. Evans et al.   CHEMISTRY OF MATERIALS

Metal–organic framework with optimally selective xenon adsorption and separation

(2016) Debasis Banerjee et al.   Nature Communications

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

(2015) Cory M. Simon et al.   CHEMISTRY OF MATERIALS

The materials genome in action: identifying the performance limits for methane storage

(2015) Cory M. Simon et al.   Energy & Environmental Science

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

A DFT study on the interaction between glycine molecules/radicals and the (8, 0) SiCNT

(2014) Kefu Gao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of global orbital cutoff value and numerical basis set size on accuracies of theoretical atomization energies

(2014) Yanjiao Luo et al.   THEORETICAL CHEMISTRY ACCOUNTS

Design and Characterization of Two Bifunctional Cryptophane A-Based Host Molecules for Xenon Magnetic Resonance Imaging Applications

(2014) Federica Rossella et al.   ChemPlusChem

Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

(2013) Qingyuan Yang et al.   CHEMICAL REVIEWS

Therapeutic Time Window and Dose Dependence of Xenon Delivered via Echogenic Liposomes for Neuroprotection in Stroke

(2013) Tao Peng et al.   CNS Neuroscience & Therapeutics

Diverse Self-Assembly from Predesigned Conformationally Flexible Pentanuclear Clusters Observed in a Ternary Copper(II)–Triazolate–Sulfoisophthalate System: Synthesis, Structure, and Magnetism

(2013) En-Cui Yang et al.   INORGANIC CHEMISTRY

Attenuated second-order Møller–Plesset perturbation theory: performance within the aug-cc-pVTZ basis

(2013) Matthew Goldey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identification of Metal–Organic Framework Materials for Adsorption Separation of Rare Gases: Applicability of Ideal Adsorbed Solution Theory (IAST) and Effects of Inaccessible Framework Regions

(2012) Timothy Van Heest et al.   Journal of Physical Chemistry C

Switching Kr/Xe Selectivity with Temperature in a Metal–Organic Framework

(2012) Carlos A. Fernandez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks

(2012) Benjamin J. Sikora et al.   Chemical Science

Multiwfn: A multifunctional wavefunction analyzer

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

A study of capillary discharge lamps in Ar–Hg and Xe–Hg mixtures

(2011) N Denisova et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

(2011) Thomas F. Willems et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Computational screening of metal-organic frameworks for xenon/krypton separation

(2010) Patrick Ryan et al.   AICHE JOURNAL

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

Mechanistic Insights into Xenon Inhibition of NMDA Receptors from MD Simulations

(2010) Lu Tian Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Xenon for induction of anaesthesia

(2009) J. H. Rasmussen et al.   ACTA ANAESTHESIOLOGICA SCANDINAVICA

Cadmium Imidazolate Frameworks with Polymorphism, High Thermal Stability, and a Large Surface Area

(2009) Yun-Qi Tian et al.   CHEMISTRY-A EUROPEAN JOURNAL

Syntheses, structures, and magnetic properties of heterometallic coordination polymers with carboxyphosphonate linkers

(2009) Zhi-Guo Gu et al.   JOURNAL OF MATERIALS CHEMISTRY

Application of the TraPPE Force Field for Predicting the Hildebrand Solubility Parameters of Organic Solvents and Monomer Units

(2007) Neeraj Rai et al.   Journal of Chemical Theory and Computation