Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

(2011) Loredana Valenzano et al.   CHEMISTRY OF MATERIALS

Heats of Adsorption of CO and CO2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)

(2011) Loredana Valenzano et al.   Journal of Physical Chemistry C

Revisiting isoreticular MOFs of alkaline earth metals: a comprehensive study on phase stability, electronic structure, chemical bonding, and optical properties of A–IRMOF-1 (A = Be, Mg, Ca, Sr, Ba)

(2011) Li-Ming Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

H2storage in isostructural UiO-67 and UiO-66 MOFs

(2011) Sachin Chavan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal–organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba)

(2011) Li-Ming Yang et al.   RSC Advances

Creation of highly efficient solid emitter by decorating pyrene core with AIE-active tetraphenylethene peripheries

(2010) Zujin Zhao et al.   CHEMICAL COMMUNICATIONS

Selecting metal organic frameworks as enabling materials in mixed matrix membranes for high efficiency natural gas purification

(2010) Seda Keskin et al.   Energy & Environmental Science

Theoretical Investigations on the Chemical Bonding, Electronic Structure, And Optical Properties of the Metal−Organic Framework MOF-5

(2010) Li-Ming Yang et al.   INORGANIC CHEMISTRY

Metal–organic frameworks as semiconductors

(2010) Cláudia Gomes Silva et al.   JOURNAL OF MATERIALS CHEMISTRY

Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

(2010) L. Valenzano et al.   Journal of Physical Chemistry C

Theoretical study on the electronic structures and optical properties of crystal with interstitial oxygen atom

(2010) Jianyu Chen et al.   SOLID STATE COMMUNICATIONS

First-principles investigations of the band structure and optical properties of -boron

(2010) Qinglin Xia et al.   SOLID STATE COMMUNICATIONS

Organic Electronics: From Materials to Devices

(2009) Yang Yang et al.   ADVANCED MATERIALS

[Al4(OH)2(OCH3)4(H2N-bdc)3]⋅x H2O: A 12-Connected Porous Metal-Organic Framework with an Unprecedented Aluminum-Containing Brick

(2009) Tim Ahnfeldt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Simulation of CO2/H2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions

(2009) Qingyuan YANG et al.   CHINESE JOURNAL OF CHEMICAL ENGINEERING

Electronic structure and properties of beryllium oxide

(2009) A. L. Ivanovskii et al.   INORGANIC MATERIALS

Molecular Insight into Adsorption and Diffusion of Alkane Isomer Mixtures in Metal−Organic Frameworks

(2009) Ravichandar Babarao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials

(2009) Jia Fu et al.   Journal of Physical Chemistry C

First-principles study of the electronic and optical properties of CuXS2(X = Al, Ga, In) and AgGaS2ternary compounds

(2009) M G Brik   JOURNAL OF PHYSICS-CONDENSED MATTER

Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal−Organic Frameworks

(2009) François-Xavier Coudert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pentaceno[2,3-b]thiophene, a Hexacene Analogue for Organic Thin Film Transistors

(2009) Ming L. Tang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhancement of Hydrogen Adsorption in Metal−Organic Frameworks by the Incorporation of the Sulfonate Group and Li Cations. A Multiscale Computational Study

(2009) Andreas Mavrandonakis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Storage of Hydrogen, Methane, and Carbon Dioxide in Highly Porous Covalent Organic Frameworks for Clean Energy Applications

(2009) Hiroyasu Furukawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparative Molecular Simulation Study of CO2/N2and CH4/N2Separation in Zeolites and Metal−Organic Frameworks

(2009) Bei Liu et al.   LANGMUIR

New highly porous aluminium based metal-organic frameworks: Al(OH)(ndc) (ndc=2,6-naphthalene dicarboxylate) and Al(OH)(bpdc) (bpdc=4,4′-biphenyl dicarboxylate)

(2009) Irena Senkovska et al.   MICROPOROUS AND MESOPOROUS MATERIALS

The effect of structural and energetic parameters of MOFs and COFs towards the improvement of their hydrogen storage properties

(2009) Emmanuel Tylianakis et al.   NANOTECHNOLOGY

Facile Synthesis of Spirocyclic Aromatic Hydrocarbon Derivatives Based ono-Halobiaryl Route and Domino Reaction for Deep-Blue Organic Semiconductors

(2009) Feng Liu et al.   ORGANIC LETTERS

ELECTROLUMINESCENT PROPERTIES OF CERTAIN POLYAROMATIC COMPOUNDS: PART 2–ORGANIC EMITTERS

(2009) Lemi Türker et al.   POLYCYCLIC AROMATIC COMPOUNDS

Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2Adsorption

(2008) Fabrice Salles et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Most Stable and Fully Characterized Functionalized Heptacene

(2008) Doris Chun et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bandgap and effective mass of epitaxial cadmium oxide

(2008) P. H. Jefferson et al.   APPLIED PHYSICS LETTERS

Heterocirculenes as a new class of organic semiconductors

(2008) Afshin Dadvand et al.   CHEMICAL COMMUNICATIONS

Trialkylsilylethynyl-Functionalized Tetraceno[2,3-b]thiophene and Anthra[2,3-b]thiophene Organic Transistors

(2008) Ming L. Tang et al.   CHEMISTRY OF MATERIALS

Rubrenes: Planar and Twisted

(2008) Abhimanyu S. Paraskar et al.   CHEMISTRY-A EUROPEAN JOURNAL

First-principles study of ground- and metastable-state properties of XO (X = Be, Mg, Ca, Sr, Ba, Zn and Cd)

(2008) Y. Duan et al.   EUROPEAN PHYSICAL JOURNAL B

Optical properties of rocksalt and zinc blende AlN phases: First-principles calculations

(2008) Y. C. Cheng et al.   JOURNAL OF APPLIED PHYSICS

Why Li Doping in MOFs Enhances H2 Storage Capacity? A Multi-scale Theoretical Study

(2008) A. Mavrandonakis et al.   Journal of Physical Chemistry C

Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores

(2008) Stephen R. Caskey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Screening of Metal−Organic Frameworks for CO2Storage

(2008) Ravichandar Babarao et al.   LANGMUIR

Efficient blue organic light-emitting diodes using newly-developed pyrene-based electron transport materials

(2008) H OH et al.   ORGANIC ELECTRONICS

Tunability of electronic band gaps from semiconducting to metallic states via tailoring Zn ions in MOFs with Co ions

(2008) Jung Hoon Choi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Larger Acenes: Versatile Organic Semiconductors

(2007) John E. Anthony   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION