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Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites

Nature materials, 2015-12, Vol.14 (12), p.1223-1228

2015

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Reformulation of DFT + U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

Physical review. X, 2015, Vol.5 (1), p.011006, Article 011006

2015

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A systematic variational approach to band theory in a quantum computer

RSC advances, 2021-12, Vol.11 (62), p.39438-39449

2021

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The AFLOW standard for high-throughput materials science calculations

Computational materials science, 2015-10, Vol.108 (PA), p.233-238

2015

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A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

Computational materials science, 2014-10, Vol.93 (C), p.178-192

2014

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PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials

Computational materials science, 2018-02, Vol.143, p.462-472

2018

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Quantum algorithm for electronic band structures with local tight-binding orbitals

Scientific reports, 2022-06, Vol.12 (1), p.9867-9867, Article 9867

2022

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Quantum computation of silicon electronic band structure

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (38), p.21816-21822

2020

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Effective and accurate representation of extended Bloch states on finite Hilbert spaces

Physical review. B, Condensed matter and materials physics, 2013-10, Vol.88 (16), Article 165127

2013

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Vibrational spectral fingerprinting for chemical recognition of biominerals

Chemphyschem, 2020-04, Vol.21 (8), p.770-778

2020

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Topology of Networks in Generalized Musical Spaces

Leonardo music journal, 2020-12, Vol.30, p.38-43

Buongiorno Nardelli, Marco

2020

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Coordination corrected ab initio formation enthalpies

npj computational materials, 2019-05, Vol.5 (1), Article 59

2019

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Modification of Molecular Spin Crossover in Ultrathin Films

Nano letters, 2013-04, Vol.13 (4), p.1429-1434

2013

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Ultrathin SnTe films as a route towards all-in-one spintronics devices

2d materials, , Vol.7 (2), p.25026

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Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Physical review materials, 2017-06, Vol.1 (1), Article 015401

2017

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Giant spin Hall effect in two-dimensional monochalcogenides

2d materials, 2019-02, Vol.6 (2), p.25012

2019

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Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers

The journal of physical chemistry. B, 2012-11, Vol.116 (43), p.13141-13148

2012

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High-Throughput Computational Search for Half-Metallic Oxides

Molecules (Basel, Switzerland), 2020-04, Vol.25 (9), p.2010

2020

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Ultimate strength of carbon nanotubes: A theoretical study

Physical review. B, Condensed matter, 2002-04, Vol.65 (14), Article 144105

2002

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Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature

npj computational materials, 2021-04, Vol.7 (1), p.1-6, Article 49

2021

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Toward Realistic Amorphous Topological Insulators

Nano letters, 2019-12, Vol.19 (12), p.8941-8946

2019

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A search model for topological insulators with high-throughput robustness descriptors

Nature materials, 2012-05, Vol.11 (7), p.614-619

2012

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Two-Layer High-Throughput: Effective Mass Calculations Including Warping

Engineering (Beijing, China), 2022-03, Vol.10 (3), p.74-80

2022

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Tuning the electronic and magnetic properties of lizardite clay by chemical substitution

Molecular systems design & engineering, 2022-08, Vol.7 (9), p.1154-1161

2022

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High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Physical review. B, Condensed matter and materials physics, 2014-11, Vol.90 (17), Article 174107

2014

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Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites

Reformulation of DFT + U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

A systematic variational approach to band theory in a quantum computer

The AFLOW standard for high-throughput materials science calculations

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials

Quantum algorithm for electronic band structures with local tight-binding orbitals

Quantum computation of silicon electronic band structure

Effective and accurate representation of extended Bloch states on finite Hilbert spaces

Vibrational spectral fingerprinting for chemical recognition of biominerals

Topology of Networks in Generalized Musical Spaces

Coordination corrected ab initio formation enthalpies

Modification of Molecular Spin Crossover in Ultrathin Films

Ultrathin SnTe films as a route towards all-in-one spintronics devices

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Giant spin Hall effect in two-dimensional monochalcogenides

Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers

High-Throughput Computational Search for Half-Metallic Oxides

Ultimate strength of carbon nanotubes: A theoretical study

Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature

Toward Realistic Amorphous Topological Insulators

A search model for topological insulators with high-throughput robustness descriptors

Two-Layer High-Throughput: Effective Mass Calculations Including Warping

Tuning the electronic and magnetic properties of lizardite clay by chemical substitution

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

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