Formation of an intermediate band in isoreticular metal–organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993

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

(2012) Li-Ming Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

V-doped SnS2: a new intermediate band material for a better use of the solar spectrum

(2011) Perla Wahnón et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

(2011) Melissa J. Lucero et al.   PHYSICAL REVIEW B

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

Structural Diversity and Energetics in Anhydrous Lithium Tartrates: Experimental and Computational Studies of Novel Chiral Polymorphs and Their Racemic and Meso Analogues

(2010) Hamish H.-M. Yeung et al.   CRYSTAL GROWTH & DESIGN

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

Analysis of the Electronic Structure of Modified CuGaS2 with Selected Substitutional Impurities: Prospects for Intermediate-Band Thin-Film Solar Cells Based on Cu-Containing Chalcopyrites

(2010) C. Tablero et al.   Journal of Physical Chemistry C

Interaction of the Explosive Molecules RDX and TATP with IRMOF-8

(2010) Khorgolkhuu Odbadrakh et al.   Journal of Physical Chemistry C

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

Ab initio study of GaN periodically substituted by transition metal for intermediate band materials

(2010) Jian Wang et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Theoretical optoelectronic analysis ofMgIn2S4andCdIn2S4thiospinels: Effect of transition-metal substitution in intermediate-band formation

(2010) I. Aguilera et al.   PHYSICAL REVIEW B

Optoelectronic evaluation of the nanostructuring approach to chalcopyrite-based intermediate band materials

(2010) D. Fuertes Marrón et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

Enhancement of optical absorption in Ga-chalcopyrite-based intermediate-band materials for high efficiency solar cells

(2010) I. Aguilera et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

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

Intermediate band position modulated by Zn addition in Ti doped CuGaS2

(2010) Y. Seminóvski et al.   THIN SOLID FILMS

Lifetime recovery in ultrahighly titanium-doped silicon for the implementation of an intermediate band material

(2009) E. Antolín et al.   APPLIED PHYSICS LETTERS

Electronic structure and properties of beryllium oxide

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

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

Phase Selection and Energetics in Chiral Alkaline Earth Tartrates and Their Racemic andMesoAnalogues: Synthetic, Structural, Computational, and Calorimetric Studies

(2009) Leah N. Appelhans et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Bandgap and effective mass of epitaxial cadmium oxide

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

Correlation effects in Cr–Zinc chalogenides

(2008) C. Tablero   COMPUTATIONAL MATERIALS SCIENCE

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

Thermodynamics of the Formation of Ti- and Cr-doped CuGaS2 Intermediate-band Photovoltaic Materials

(2008) Pablo Palacios et al.   Journal of Physical Chemistry C

Transition-Metal-Substituted Indium Thiospinels as Novel Intermediate-Band Materials: Prediction and Understanding of Their Electronic Properties

(2008) P. Palacios et al.   PHYSICAL REVIEW LETTERS

Application of the photoreflectance technique to the characterization of quantum dot intermediate band materials for solar cells

(2007) E. Cánovas et al.   THIN SOLID FILMS