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Trends in the Adsorption of 3d Transition Metal Atoms onto Graphene and Nanotube Surfaces: A DFT Study and Molecular Orbital Analysis

Journal of physical chemistry. C, 2010-08, Vol.114 (33), p.14141-14153

2010

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Prediction of Novel Tin Nitride SnxNy Phases Under Pressure

Journal of physical chemistry. C, 2020-03, Vol.124 (15), p.8080-8093

2020

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Design of metastable oxychalcogenide phases by topochemical (de)intercalation of sulfur in La2O2S2

Nature communications, 2021-06, Vol.12 (1), p.3605-3605, Article 3605

2021

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New developments in the GDIS simulation package: Integration of VASP and USPEX

Journal of computational chemistry, 2021-08, Vol.42 (22), p.1602-1626

2021

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Pressure-induced stabilization and insulator-superconductor transition of BH

Physical review letters, 2013-04, Vol.110 (16), p.165504-165504, Article 165504

2013

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Emergence of novel hydrogen chlorides under high pressure

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (12), p.8236-8242

2017

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Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds

Chemistry of materials, 2018-11, Vol.30 (21), p.7623-7636

2018

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Exploring the Real Ground-State Structures of Molybdenum Dinitride

Journal of physical chemistry. C, 2016-05, Vol.120 (20), p.11060-11067

2016

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Pressure-driven formation and stabilization of superconductive chromium hydrides

Scientific reports, 2015-12, Vol.5 (1), p.17764-17764, Article 17764

2015

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Physical and chemical assessment of 1,3 Propanediol as a potential substitute of propylene glycol in refill liquid for electronic cigarettes

Scientific reports, 2018-07, Vol.8 (1), p.10702-10, Article 10702

2018

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Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system

AIP advances, 2014-10, Vol.4 (10), p.107118-107118-10

2014

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Modulation of Lipid-Induced ER Stress by Fatty Acid Shape

Traffic (Copenhagen, Denmark), 2011-03, Vol.12 (3), p.349-362

2011

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Pressure-Induced Polymerization of CO2 in Lithium–Carbon Dioxide Phases

Journal of the American Chemical Society, 2018-01, Vol.140 (1), p.413-422

2018

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Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism

Physchem, 2021-12, Vol.1 (3), p.288-296

2021

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Prediction of novel semi-conducting two-dimensional MX 2 phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (43), p.29506-29515

2023

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Prediction of novel semi-conducting two-dimensional MX phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (43), p.2956-29515

2023

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Prediction of novel semi-conducting two-dimensional MX2 phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (43), p.29506-29515

2023

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Pressure-Induced Polymerization of CO 2 in Lithium-Carbon Dioxide Phases

Journal of the American Chemical Society, 2018-01, Vol.140 (1), p.413-422

2018

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Predicted High-Energy Density MN 8 Containing Anionic 18-Crown-6 Ring-Based Polynitrogen Monolayers Acting as Cryptand

Inorganic chemistry, 2024-04, Vol.63 (16), p.7293-7302

2024

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Rational design of 2D Janus P3m1 M2N3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (20), p.14675-14683

2024

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Rational design of 2D Janus 31 MN (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (2), p.14675-14683

2024

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Rational design of 2D Janus P 3 m 1 M 2 N 3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (20), p.14675-14683

2024

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Prediction of Two-Dimensional Group IV Nitrides AxNy (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property

The journal of physical chemistry letters, 2022-10, Vol.13 (40), p.9316-9325

2022

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Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (17), p.11763-11769

2015

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First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization

Nanoscale, 2023-04, Vol.15 (16), p.7472-7481

2023

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Trends in the Adsorption of 3d Transition Metal Atoms onto Graphene and Nanotube Surfaces: A DFT Study and Molecular Orbital Analysis

Prediction of Novel Tin Nitride SnxNy Phases Under Pressure

Design of metastable oxychalcogenide phases by topochemical (de)intercalation of sulfur in La2O2S2

New developments in the GDIS simulation package: Integration of VASP and USPEX

Pressure-induced stabilization and insulator-superconductor transition of BH

Emergence of novel hydrogen chlorides under high pressure

Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds

Exploring the Real Ground-State Structures of Molybdenum Dinitride

Pressure-driven formation and stabilization of superconductive chromium hydrides

Physical and chemical assessment of 1,3 Propanediol as a potential substitute of propylene glycol in refill liquid for electronic cigarettes

Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system

Modulation of Lipid-Induced ER Stress by Fatty Acid Shape

Pressure-Induced Polymerization of CO2 in Lithium–Carbon Dioxide Phases

Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism

Prediction of novel semi-conducting two-dimensional MX 2 phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Prediction of novel semi-conducting two-dimensional MX phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Prediction of novel semi-conducting two-dimensional MX2 phosphides and chalcogenides (M = Zn, Cd; X = P, S, Se) with 5-membered rings

Pressure-Induced Polymerization of CO 2 in Lithium-Carbon Dioxide Phases

Predicted High-Energy Density MN 8 Containing Anionic 18-Crown-6 Ring-Based Polynitrogen Monolayers Acting as Cryptand

Rational design of 2D Janus P3m1 M2N3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

Rational design of 2D Janus 31 MN (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

Rational design of 2D Janus P 3 m 1 M 2 N 3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

Prediction of Two-Dimensional Group IV Nitrides AxNy (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property

Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study

First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization

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