List of works - Wei Chen

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

scientific article published on 03 October 2016

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

scientific article published on 17 February 2017

A database to enable discovery and design of piezoelectric materials.

scientific article

Ab initio Electronic Structure of Liquid Water

scientific article published on 24 October 2016

An ab initio electronic transport database for inorganic materials

scientific article

Anomalous molecular orbital variation upon adsorption on a wide band gap insulator

scientific article published in June 2010

Charting the complete elastic properties of inorganic crystalline compounds

scientific article

Color centers in NaCl by hybrid functionals

article by Wei Chen et al published 10 September 2010 in Physical Review B

Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors".

scientific article published in January 2018

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

article published in 2015

Electronic Structure of Water from Koopmans-Compliant Functionals

scientific article published on 17 June 2021

Experimental formation enthalpies for intermetallic phases and other inorganic compounds.

scientific article published on 24 October 2017

Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures

scientific article published on 27 April 2021

FireWorks: a dynamic workflow system designed for high-throughput applications

First-principles determination of defect energy levels through hybrid density functionals and GW.

scientific article

First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst

scientific article published on 01 February 2015

High-Throughput Identification of Electrides from All Known Inorganic Materials

High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

scientific article published on 11 July 2019

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

scientific article

Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces

article published in 2009

Interplay between subsurface ordering, surface segregation, and adsorption on Pt-Ti(111) near-surface alloys.

scientific article published on 2 March 2012

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111)

article

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

scholarly article by Bharat Medasani et al published December 2016 in npj Computational Materials

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

Quantum chemical study of adsorption and dissociation of H2S on the gallium-rich GaAs (001)-4 x 2 surface

scientific article published on 01 May 2006

Quantum chemical study of the initial surface reactions in atomic layer deposition of TiN on the SiO(2) surface

scientific article published on 16 June 2006

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

scientific article published on 6 March 2017

Tailoring band gaps of insulators by adsorption at surface defects: Benzoic acids on NaCl surfaces

article by Wei Chen et al published 17 June 2009 in Physical Review B

Temperature dependence of elastic and plastic deformation behavior of a refractory high-entropy alloy

scientific article published on 09 September 2020

The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001).

scientific article published on 24 August 2009

The origin of high electrolyte-electrode interfacial resistances in lithium cells containing garnet type solid electrolytes.

scientific article

List of works by Wei Chen

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

A database to enable discovery and design of piezoelectric materials.

Ab initio Electronic Structure of Liquid Water

An ab initio electronic transport database for inorganic materials

Anomalous molecular orbital variation upon adsorption on a wide band gap insulator

Charting the complete elastic properties of inorganic crystalline compounds

Color centers in NaCl by hybrid functionals

Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors".

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Electronic Structure of Water from Koopmans-Compliant Functionals

Experimental formation enthalpies for intermetallic phases and other inorganic compounds.

Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures

FireWorks: a dynamic workflow system designed for high-throughput applications

First-principles determination of defect energy levels through hybrid density functionals and GW.

First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst

High-Throughput Identification of Electrides from All Known Inorganic Materials

High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces

Interplay between subsurface ordering, surface segregation, and adsorption on Pt-Ti(111) near-surface alloys.

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111)

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

Quantum chemical study of adsorption and dissociation of H2S on the gallium-rich GaAs (001)-4 x 2 surface

Quantum chemical study of the initial surface reactions in atomic layer deposition of TiN on the SiO(2) surface

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

Tailoring band gaps of insulators by adsorption at surface defects: Benzoic acids on NaCl surfaces

Temperature dependence of elastic and plastic deformation behavior of a refractory high-entropy alloy

The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001).

The origin of high electrolyte-electrode interfacial resistances in lithium cells containing garnet type solid electrolytes.

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure