Reaction thermochemistry of metal sulfides with GGA andGGA+Ucalculations

van der Waals Interactions in Layered Lithium Cobalt Oxides

(2015) Muratahan Aykol et al.   Journal of Physical Chemistry C

Nature of Holes, Oxidation States, and Hypervalency in Covellite (CuS)

(2014) Sergio Conejeros et al.   INORGANIC CHEMISTRY

Controlling the Intercalation Chemistry to Design High-Performance Dual-Salt Hybrid Rechargeable Batteries

(2014) Jae-Hyun Cho et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O2 cells

(2014) S. Kirklin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local environment dependentGGA+Umethod for accurate thermochemistry of transition metal compounds

(2014) Muratahan Aykol et al.   PHYSICAL REVIEW B

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

(2014) Ivano E. Castelli et al.   Advanced Energy Materials

Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries

(2014) Muratahan Aykol et al.   Advanced Energy Materials

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

(2013) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Mg rechargeable batteries: an on-going challenge

(2013) Hyun Deog Yoo et al.   Energy & Environmental Science

Inorganic Materials Database for Exploring the Nature of Material

(2013) Yibin Xu et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Approaching chemical accuracy with density functional calculations: Diatomic energy corrections

(2013) Scott Grindy et al.   PHYSICAL REVIEW B

Magnetic properties of MoS2: Existence of ferromagnetism

(2012) Sefaattin Tongay et al.   APPLIED PHYSICS LETTERS

Mechanism of Lithium Storage in MoS2 and the Feasibility of Using Li2S/Mo Nanocomposites as Cathode Materials for Lithium-Sulfur Batteries

(2012) Xiangpeng Fang et al.   Chemistry-An Asian Journal

A Computational Investigation of Li9M3(P2O7)3(PO4)2(M = V, Mo) as Cathodes for Li Ion Batteries

(2012) Anubhav Jain et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

MoS2 Nanosheet Phototransistors with Thickness-Modulated Optical Energy Gap

(2012) Hee Sung Lee et al.   NANO LETTERS

High Performance Multilayer MoS2 Transistors with Scandium Contacts

(2012) Saptarshi Das et al.   NANO LETTERS

Vertical field-effect transistor based on graphene–WS2 heterostructures for flexible and transparent electronics

(2012) Thanasis Georgiou et al.   Nature Nanotechnology

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

High-mobility and low-power thin-film transistors based on multilayer MoS2 crystals

(2012) Sunkook Kim et al.   Nature Communications

High-Throughput Computational Screening of New Li-Ion Battery Anode Materials

(2012) Scott Kirklin et al.   Advanced Energy Materials

Single-Layer MoS2 Phototransistors

(2011) Zongyou Yin et al.   ACS Nano

In situ synthesis of MoS2/graphene nanosheet composites with extraordinarily high electrochemical performance for lithium ion batteries

(2011) Kun Chang et al.   CHEMICAL COMMUNICATIONS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

MoS2Nanoparticles Grown on Graphene: An Advanced Catalyst for the Hydrogen Evolution Reaction

(2011) Yanguang Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single-layer MoS2 transistors

(2011) B. Radisavljevic et al.   Nature Nanotechnology

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Method for locating low-energy solutions withinDFT+U

(2010) B. Meredig et al.   PHYSICAL REVIEW B

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

Possible Existence of Magnetic Polaron in Nearly Ferromagnetic Semiconductor β-US2

(2009) Shugo Ikeda et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Generating derivative structures from multilattices: Algorithm and application to hcp alloys

(2009) Gus L. W. Hart et al.   PHYSICAL REVIEW B

Shape Evolution and Magnetic Properties of Cobalt Sulfide

(2008) Shu-Juan Bao et al.   CRYSTAL GROWTH & DESIGN

Lithium Insertion into Transition-Metal Monosulfides: Tuning the Position of the Metal 4s Band

(2008) Youngsik Kim et al.   Journal of Physical Chemistry C

THE ELECTROCHEMICAL PROPERTIES OF Li/FeS BATTERY USING ELECTROLESS NICKEL PLATED FeS POWDER

(2008) SUNG-HYUN KIM et al.   SURFACE REVIEW AND LETTERS