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

Molecular simulation, 2016-01, Vol.42 (2), p.81-101

2016

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Exceptional Negative Thermal Expansion in Isoreticular Metal-Organic Frameworks

Angewandte Chemie (International ed.), 2007-01, Vol.46 (24), p.4496-4499

2007

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The structure of strontium-doped hydroxyapatite : an experimental and theoretical study

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (3), p.568-577

2009

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Initial stages of hydration and Zn substitution/occupation on hydroxyapatite (0 0 0 1) surfaces

Biomaterials, 2008-01, Vol.29 (3), p.257-265

2008

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The structure and chemistry of the TiO2-rich surface of SrTiO3 (001)

Nature (London), 2002-09, Vol.419 (6902), p.55-58

2002

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Site Identity and Importance in Cosubstituted Bixbyite In2O3

Crystals (Basel), 2017-02, Vol.7 (2), p.47-47

2017

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Defect Structures of Tin-Doped Indium Oxide

Journal of the American Ceramic Society, 2003-10, Vol.86 (10), p.1700-1706

2003

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Separation and Molecular-Level Segregation of Complex Alkane Mixtures in Metal−Organic Frameworks

Journal of the American Chemical Society, 2008-08, Vol.130 (33), p.10884-10885

2008

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TiO2-rich reconstructions of SrTiO3(001): a theoretical study of structural patterns

Surface science, 2004-12, Vol.573 (3), p.446-456

2004

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First-principles investigations of Ti-substituted hydroxyapatite electronic structure

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (1), p.156-163

2010

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Site Dependency of the High Conductivity of Ga2In6Sn2O16: The Role of the 7‑Coordinate Site

Chemistry of materials, 2015-12, Vol.27 (23), p.8084-8093

2015

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A new perspective on the order-n algorithm for computing correlation functions

Molecular simulation, 2009-10, Vol.35 (12-13), p.1084-1097

2009

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Defect Cluster Aggregation and Nonreducibility in Tin-Doped Indium Oxide

Journal of the American Ceramic Society, 2003-10, Vol.86 (10), p.1707-1711

2003

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Single-Crystal Structures, Optical Absorptions, and Electronic Distributions of Thorium Oxychalcogenides ThOQ (Q = S, Se, Te)

Inorganic chemistry, 2012-08, Vol.51 (15), p.8112-8118

2012

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Structure Sensitivity of Acrolein Hydrogenation by Platinum Nanoparticles on BaxSr1−xTiO3 Nanocuboids

ChemCatChem, 2018-02, Vol.10 (3), p.632-641

2018

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Atomic-Scale View of VOX–WOX Coreduction on the α‑Al2O3 (0001) Surface

Journal of physical chemistry. C, 2015-07, Vol.119 (28), p.16179-16187

2015

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Surface Structures of SrTiO3 (001): A TiO2-rich Reconstruction with a c(4 × 2) Unit Cell

Journal of the American Chemical Society, 2003-08, Vol.125 (33), p.10050-10056

2003

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Periodic models in quantum chemical simulations of F centers in crystalline metal oxides

International journal of quantum chemistry, 2007, Vol.107 (14), p.2956-2985

2007

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Syntheses, Structures, Physical Properties, and Electronic Properties of Some AMUQ3 Compounds (A = Alkali Metal, M = Cu or Ag, Q = S or Se)

Inorganic chemistry, 2008-08, Vol.47 (15), p.6873-6879

2008

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Crystalline hydroxyapatite thin films produced at room temperature — An opposing radio frequency magnetron sputtering approach

Thin solid films, 2007-06, Vol.515 (17), p.6773-6780

2007

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UTa2O(S2)3Cl6: A ribbon structure containing a heterobimetallic 5d-5f M3 cluster

Journal of solid state chemistry, 2010-02, Vol.183 (2), p.285-290

2010

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Syntheses, Structure, Some Band Gaps, and Electronic Structures of CsLnZnTe3 (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y)

Inorganic chemistry, 2004-11, Vol.43 (24), p.7735-7740

2004

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Structure, Properties, and Theoretical Electronic Structure of UCuOP and NpCuOP

Inorganic chemistry, 2011-01, Vol.50 (2), p.576-589

2011

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New Layered Rubidium Rare-Earth Selenides: Syntheses, Structures, Physical Properties, and Electronic Structures for RbLnSe2

Inorganic chemistry, 2002-11, Vol.41 (22), p.5716-5720

2002

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Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study

Surface science, 2006-05, Vol.600 (9), p.L99-L104

2006

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

Exceptional Negative Thermal Expansion in Isoreticular Metal-Organic Frameworks

The structure of strontium-doped hydroxyapatite : an experimental and theoretical study

Initial stages of hydration and Zn substitution/occupation on hydroxyapatite (0 0 0 1) surfaces

The structure and chemistry of the TiO2-rich surface of SrTiO3 (001)

Site Identity and Importance in Cosubstituted Bixbyite In2O3

Defect Structures of Tin-Doped Indium Oxide

Separation and Molecular-Level Segregation of Complex Alkane Mixtures in Metal−Organic Frameworks

TiO2-rich reconstructions of SrTiO3(001): a theoretical study of structural patterns

First-principles investigations of Ti-substituted hydroxyapatite electronic structure

Site Dependency of the High Conductivity of Ga2In6Sn2O16: The Role of the 7‑Coordinate Site

A new perspective on the order-n algorithm for computing correlation functions

Defect Cluster Aggregation and Nonreducibility in Tin-Doped Indium Oxide

Single-Crystal Structures, Optical Absorptions, and Electronic Distributions of Thorium Oxychalcogenides ThOQ (Q = S, Se, Te)

Structure Sensitivity of Acrolein Hydrogenation by Platinum Nanoparticles on BaxSr1−xTiO3 Nanocuboids

Atomic-Scale View of VOX–WOX Coreduction on the α‑Al2O3 (0001) Surface

Surface Structures of SrTiO3 (001): A TiO2-rich Reconstruction with a c(4 × 2) Unit Cell

Periodic models in quantum chemical simulations of F centers in crystalline metal oxides

Syntheses, Structures, Physical Properties, and Electronic Properties of Some AMUQ3 Compounds (A = Alkali Metal, M = Cu or Ag, Q = S or Se)

Crystalline hydroxyapatite thin films produced at room temperature — An opposing radio frequency magnetron sputtering approach

UTa2O(S2)3Cl6: A ribbon structure containing a heterobimetallic 5d-5f M3 cluster

Syntheses, Structure, Some Band Gaps, and Electronic Structures of CsLnZnTe3 (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y)

Structure, Properties, and Theoretical Electronic Structure of UCuOP and NpCuOP

New Layered Rubidium Rare-Earth Selenides: Syntheses, Structures, Physical Properties, and Electronic Structures for RbLnSe2

Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study

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