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Spatial anisotropy of the quantum spin liquid system YbMgGaO4 revealed by ab initio calculations

Journal of physics. Condensed matter, 2020-01, Vol.32 (2), p.025505-025505

Lima, Matheus P

2020

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Double-walled silicon nanotubes: an ab initio investigation

Nanotechnology, 2018-02, Vol.29 (7), p.075703-075703

Lima, Matheus P

2018

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Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites

Journal of physical chemistry. C, 2021-09, Vol.125 (35), p.19142-19155

2021

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Electronic transport properties of MoS2 nanoribbons embedded in butadiene solvent

Physical chemistry chemical physics : PCCP, 2019-06, Vol.21 (21), p.11359-11366

2019

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Elucidating Black α-CsPbI 3 Perovskite Stabilization via PPD Bication-Conjugated Molecule Surface Passivation: Ab Initio Simulations

ACS applied materials & interfaces, 2024-07, Vol.16 (30), p.39251-39265

2024

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Electronic transport properties of MoS 2 nanoribbons embedded in butadiene solvent

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (21), p.11359-11366

2019

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Tuning Excitonic Properties of Monochalcogenides via Design of Janus Structures

Journal of physical chemistry. C, 2024-07, Vol.128 (29), p.12164-12177

2024

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Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights

Journal of chemical information and modeling, 2024-02, Vol.64 (4), p.1306-1318

2024

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Tight-binding model for the band dispersion in rhombohedral topological insulators over the whole Brillouin zone

Physical review. B, 2018-07, Vol.98 (3), p.035106, Article 035106

2018

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Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX 3 and 2D (BA) 2 (MA)B 2 X 7 (B = Ge, Sn, Pb; X = Cl, Br, I) perovskites

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (10), p.8469-8487

2024

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Elucidating Black α‑CsPbI3 Perovskite Stabilization via PPD Bication-Conjugated Molecule Surface Passivation: Ab Initio Simulations

ACS applied materials & interfaces, 2024-07, Vol.16 (30), p.39251-39265

2024

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Ab initio investigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example of h-BN/SnTe/h-BN

Journal of physics. Condensed matter, 2021-01, Vol.33 (2), p.025003-025003

2021

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Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX3 and 2D (BA)2(MA)B2X7 (B = Ge, Sn, Pb; X = Cl, Br, I) perovskites

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (10), p.8469-8487

2024

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Photomodulation of transport in monolayer dichalcogenides

Physical review. B, 2018-12, Vol.98 (24), p.1, Article 241403

2018

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Cubic-to-hexagonal structural phase transition in metal halide compounds: a DFT study

Journal of materials chemistry. A, Materials for energy and sustainability, 2024-05, Vol.12 (21), p.12564-1258

2024

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Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition-Metal Dichalcogenides: The Examples of MoS2, MoSe2, and MoTe2

Journal of physical chemistry. C, 2018-11, Vol.122 (47), p.27059-27069

2018

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Azobenzene Adsorption on the MoS2(0001) Surface: A Density Functional Investigation within van der Waals Corrections

Journal of physical chemistry. C, 2018-08, Vol.122 (33), p.18895-18901

2018

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The role played by the molecular geometry on the electronic transport through nanometric organic films

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (44), p.24584-24591

2019

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Size-Induced Phase Evolution of MoSe2 Nanoflakes Revealed by Density Functional Theory

Journal of physical chemistry. C, 2018-09, Vol.122 (35), p.20483-20488

2018

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First-Principles Exploration of Two-Dimensional Transition Metal Dichalcogenides Based on Fe, Co, Ni, and Cu Groups and Their van der Waals Heterostructures

ACS applied energy materials, 2019-12, Vol.2 (12), p.8491-8501

2019

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Valley Hall effect in silicene and hydrogenated silicene ruled by grain boundaries: An ab initio investigation

Physical review. B, Condensed matter and materials physics, 2015-05, Vol.91 (20), Article 205442

2015

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Edge, size, and shape effects on WS2, WSe2, and WTe2 nanoflake stability: design principles from an ab initio investigation

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (41), p.23076-23084

2019

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Tuning the Magnetic Properties of FeCo Thin Films through the Magnetoelastic Effect Induced by the Au Underlayer Thickness

ACS applied materials & interfaces, 2019-01, Vol.11 (1), p.1529-1537

2019

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Polaron-assisted electronic transport in ZnP2 nanowires

Journal of materials chemistry. C, Materials for optical and electronic devices, 2023-03, Vol.11 (12), p.4243-4253

2023

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Topological phases in triangular lattices of Ru adsorbed on graphene: Ab initio calculations

Physical review. B, Condensed matter and materials physics, 2014-04, Vol.89 (15), Article 155438

2014

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Spatial anisotropy of the quantum spin liquid system YbMgGaO4 revealed by ab initio calculations

Double-walled silicon nanotubes: an ab initio investigation

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites

Electronic transport properties of MoS2 nanoribbons embedded in butadiene solvent

Elucidating Black α-CsPbI 3 Perovskite Stabilization via PPD Bication-Conjugated Molecule Surface Passivation: Ab Initio Simulations

Electronic transport properties of MoS 2 nanoribbons embedded in butadiene solvent

Tuning Excitonic Properties of Monochalcogenides via Design of Janus Structures

Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights

Tight-binding model for the band dispersion in rhombohedral topological insulators over the whole Brillouin zone

Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX 3 and 2D (BA) 2 (MA)B 2 X 7 (B = Ge, Sn, Pb; X = Cl, Br, I) perovskites

Elucidating Black α‑CsPbI3 Perovskite Stabilization via PPD Bication-Conjugated Molecule Surface Passivation: Ab Initio Simulations

Ab initio investigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example of h-BN/SnTe/h-BN

Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX3 and 2D (BA)2(MA)B2X7 (B = Ge, Sn, Pb; X = Cl, Br, I) perovskites

Photomodulation of transport in monolayer dichalcogenides

Cubic-to-hexagonal structural phase transition in metal halide compounds: a DFT study

Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition-Metal Dichalcogenides: The Examples of MoS2, MoSe2, and MoTe2

Azobenzene Adsorption on the MoS2(0001) Surface: A Density Functional Investigation within van der Waals Corrections

The role played by the molecular geometry on the electronic transport through nanometric organic films

Size-Induced Phase Evolution of MoSe2 Nanoflakes Revealed by Density Functional Theory

First-Principles Exploration of Two-Dimensional Transition Metal Dichalcogenides Based on Fe, Co, Ni, and Cu Groups and Their van der Waals Heterostructures

Valley Hall effect in silicene and hydrogenated silicene ruled by grain boundaries: An ab initio investigation

Edge, size, and shape effects on WS2, WSe2, and WTe2 nanoflake stability: design principles from an ab initio investigation

Tuning the Magnetic Properties of FeCo Thin Films through the Magnetoelastic Effect Induced by the Au Underlayer Thickness

Polaron-assisted electronic transport in ZnP2 nanowires

Topological phases in triangular lattices of Ru adsorbed on graphene: Ab initio calculations

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