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LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

Journal of computational chemistry, 2020-08, Vol.41 (21), p.1931-1940

2020

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Discovering Electron‐Transfer‐Driven Changes in Chemical Bonding in Lead Chalcogenides (PbX, where X = Te, Se, S, O)

Advanced materials (Weinheim), 2020-12, Vol.32 (49), p.e2005533-n/a

2020

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Achieving band convergence by tuning the bonding ionicity in n‐type Mg3Sb2

Journal of computational chemistry, 2019-07, Vol.40 (18), p.1693-1700

2019

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Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation

npj computational materials, 2020-04, Vol.6 (1), Article 31

2020

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Cationic Pb2 Dumbbells Stabilized in the Highly Covalent Lead Nitridosilicate Pb2Si5N8

Angewandte Chemie International Edition, 2019-01, Vol.58 (5), p.1432-1436

International ed. in English, 2019

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First-Principles Chemical Bonding Study of Manganese Carbodiimide, MnNCN, As Compared to Manganese Oxide, MnO

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (40), p.7778-7786

2017

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Conduction Band Control of Oxyhalides with a Triple-Fluorite Layer for Visible Light Photocatalysis

Journal of the American Chemical Society, 2021-02, Vol.143 (6), p.2491-2499

2021

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Achieving band convergence by tuning the bonding ionicity in n-type Mg 3 Sb 2

Journal of computational chemistry, 2019-07, Vol.40 (18), p.1693-1700

2019

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What is the Valence of Mn in Ga1-xMnxN?

Physical review letters, 2015-11, Vol.115 (19)

2015

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Synthesis, Crystal Structure, Symmetry Relationships, and Electronic Structure of Bismuth Carbodiimide Bi 2 (NCN) 3 and Its Ammonia Adduct Bi 2 (NCN) 3 ·NH 3

Inorganic chemistry, 2021-09, Vol.60 (17), p.12664-12670

2021

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Synthesis, Crystal Structure, Symmetry Relationships, and Electronic Structure of Bismuth Carbodiimide Bi2(NCN)3 and Its Ammonia Adduct Bi2(NCN)3·NH3

Inorganic chemistry, 2021-09, Vol.60 (17), p.12664-12670

2021

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Bi12O17Cl2 with a Sextuple BiO Layer Composed of Rock‐Salt and Fluorite Units and its Structural Conversion through Fluorination to Enhance Photocatalytic Activity

Advanced functional materials, 2022-10, Vol.32 (41), p.n/a

2022

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Cu(C 2 N 4 H 4 ) 2 Br 2 ·2H 2 O: an antiferromagnetic cyanoguanidine coordination compound and its characterization

Zeitschrift für Naturforschung. B, A journal of chemical sciences, 2022-06, Vol.77 (6), p.411-417

2022

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Cationic Pb 2 Dumbbells Stabilized in the Highly Covalent Lead Nitridosilicate Pb 2 Si 5 N 8

Angewandte Chemie International Edition, 2019-01, Vol.58 (5), p.1432-1436

2019

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Front Cover: Automated Bonding Analysis with Crystal Orbital Hamilton Populations (ChemPlusChem 11/2022)

ChemPlusChem (Weinheim, Germany), 2022-11, Vol.87 (11), p.n/a

2022

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Automated Bonding Analysis with Crystal Orbital Hamilton Populations

ChemPlusChem (Weinheim, Germany), 2022-11, Vol.87 (11), p.e202200123-n/a

2022

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What is the Valence of Mn in Ga 1 − x Mn x N ?

Physical review letters, 2015-11, Vol.115 (19), Article 197203

2015

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Bi 12 O 17 Cl 2 with a Sextuple BiO Layer Composed of Rock‐Salt and Fluorite Units and its Structural Conversion through Fluorination to Enhance Photocatalytic Activity

Advanced functional materials, 2022-10, Vol.32 (41)

2022

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Lead Chalcogenides: Discovering Electron‐Transfer‐Driven Changes in Chemical Bonding in Lead Chalcogenides (PbX, where X = Te, Se, S, O) (Adv. Mater. 49/2020)

Advanced materials (Weinheim), 2020-12, Vol.32 (49), p.n/a

2020

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Achieving band convergence by tuning the bonding ionicity in n-type Mg 3 Sb 2

Journal of computational chemistry, 2019-03, Vol.40 (18)

2019

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Automated Bonding Analysis with Crystal Orbital Hamilton Populations

ChemPlusChem (Weinheim, Germany), 2022-11, Vol.87 (11), p.e202200246-n/a

2022

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First-Principles and Many-Body Methods: Implementations and Applications to Study Spintronic Materials

Nelson, Ryky

2015

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Origin of localization in Ti-doped Si

Physical review. B, 2018-11, Vol.98 (17), p.174204, Article 174204

2018

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What is the Valence of Mn in Ga(1-x)Mn(x)N?

Physical review letters, 2015-11, Vol.115 (19), p.197203-197203

2015

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Achieving band convergence by tuning the bonding ionicity in n-type Mg3 Sb2

Journal of computational chemistry, 2019-07, Vol.40 (18), p.1693-1700

2019

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LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

Discovering Electron‐Transfer‐Driven Changes in Chemical Bonding in Lead Chalcogenides (PbX, where X = Te, Se, S, O)

Achieving band convergence by tuning the bonding ionicity in n‐type Mg3Sb2

Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation

Cationic Pb2 Dumbbells Stabilized in the Highly Covalent Lead Nitridosilicate Pb2Si5N8

First-Principles Chemical Bonding Study of Manganese Carbodiimide, MnNCN, As Compared to Manganese Oxide, MnO

Conduction Band Control of Oxyhalides with a Triple-Fluorite Layer for Visible Light Photocatalysis

Achieving band convergence by tuning the bonding ionicity in n-type Mg 3 Sb 2

What is the Valence of Mn in Ga1-xMnxN?

Synthesis, Crystal Structure, Symmetry Relationships, and Electronic Structure of Bismuth Carbodiimide Bi 2 (NCN) 3 and Its Ammonia Adduct Bi 2 (NCN) 3 ·NH 3

Synthesis, Crystal Structure, Symmetry Relationships, and Electronic Structure of Bismuth Carbodiimide Bi2(NCN)3 and Its Ammonia Adduct Bi2(NCN)3·NH3

Bi12O17Cl2 with a Sextuple BiO Layer Composed of Rock‐Salt and Fluorite Units and its Structural Conversion through Fluorination to Enhance Photocatalytic Activity

Cu(C 2 N 4 H 4 ) 2 Br 2 ·2H 2 O: an antiferromagnetic cyanoguanidine coordination compound and its characterization

Cationic Pb 2 Dumbbells Stabilized in the Highly Covalent Lead Nitridosilicate Pb 2 Si 5 N 8

Front Cover: Automated Bonding Analysis with Crystal Orbital Hamilton Populations (ChemPlusChem 11/2022)

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

What is the Valence of Mn in Ga 1 − x Mn x N ?

Bi 12 O 17 Cl 2 with a Sextuple BiO Layer Composed of Rock‐Salt and Fluorite Units and its Structural Conversion through Fluorination to Enhance Photocatalytic Activity

Lead Chalcogenides: Discovering Electron‐Transfer‐Driven Changes in Chemical Bonding in Lead Chalcogenides (PbX, where X = Te, Se, S, O) (Adv. Mater. 49/2020)

Achieving band convergence by tuning the bonding ionicity in n-type Mg 3 Sb 2

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

First-Principles and Many-Body Methods: Implementations and Applications to Study Spintronic Materials

Origin of localization in Ti-doped Si

What is the Valence of Mn in Ga(1-x)Mn(x)N?

Achieving band convergence by tuning the bonding ionicity in n-type Mg3 Sb2

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