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Constant inner potential DFT for modelling electrochemical systems under constant potential and bias

npj computational materials, 2024-01, Vol.10 (1), p.5-11, Article 5

2024

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First principles study of the atomic layer deposition of alumina by TMA-H2O-process

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (26), p.17322-17334

2015

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Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First-Principles

Journal of physical chemistry. C, 2016-09, Vol.120 (38), p.21460-21471

2016

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Atomic Layer Deposition of Zinc Oxide: Study on the Water Pulse Reactions from First-Principles

Journal of physical chemistry. C, 2018-04, Vol.122 (14), p.7685-7694

2018

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Understanding selective hydrogenation of phenylacetylene on PdAg single atom alloy: DFT insights on molecule size and surface ensemble effects

Journal of catalysis, 2024-06, Vol.434, p.115523, Article 115523

2024

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Modelling the growth reaction pathways of zincone ALD/MLD hybrid thin films: a DFT study

Physical chemistry chemical physics : PCCP, 2024-06, Vol.26 (24), p.17334-17344

2024

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First principles study of the atomic layer deposition of alumina by TMA-H sub(2)O-process

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (26), p.17322-17334

2015

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First principles study of the atomic layer deposition of alumina by TMA–H 2 O-process

Physical chemistry chemical physics : PCCP, 2015, Vol.17 (26), p.17322-17334

2015

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CO Oxidation on the Au15Cu15 Cluster and the Role of Vacancies in the MgO(100) Support

Journal of physical chemistry. C, 2016-12, Vol.120 (47), p.26747-26758

2016

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Laterally Bound Co Porphyrin on CdTe QD: A Long-Lived Charge-Separated Nanocomposite

Journal of physical chemistry. C, 2023-06, Vol.127 (21), p.10164-10173

2023

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Oxidative dehydrogenation of alcohols on gold: An experimental and computational study on the role of water and the alcohol chain length

Journal of catalysis, 2023-09, Vol.425, p.233-244

2023

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Structure dependent activation of a Co molecular catalyst through photoinduced electron transfer from CdTe quantum dots

Nanoscale, 2024-01, Vol.16 (44), p.20725-20737

2024

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Kinetic Monte Carlo Study of the Atomic Layer Deposition of Zinc Oxide

Journal of physical chemistry. C, 2018-11, Vol.122 (47), p.27044-27058

2018

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Sequential Selective Dissolution of Coinage Metals in Recyclable Ionic Media

Angewandte Chemie International Edition, 2024-07, Vol.63 (31), p.e202407147

International ed. in English, 2024

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Dispersion without Many-Body Density Distortion: Assessment on Atoms and Small Molecules

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2283-2293

2021

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CO Oxidation on the Au 15 Cu 15 Cluster and the Role of Vacancies in the MgO(100) Support

Journal of physical chemistry. C, 2016-12, Vol.120 (47), p.26747-26758

2016

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Sequential Selective Dissolution of Coinage Metals in Recyclable Ionic Media

Angewandte Chemie, 2024-07, Vol.136 (31), p.n/a

2024

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Enhanced performance of a silicon microfabricated direct methanol fuel cell with PtRu catalysts supported on few-walled carbon nanotubes

Energy (Oxford), 2014-02, Vol.65, p.612-620

2014

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DFT simulations and microkinetic modelling of 1-pentyne hydrogenation on Cu20 model catalysts

Journal of molecular graphics & modelling, 2016-04, Vol.65, p.61-70

2016

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Constant inner potential DFT for modelling electrochemical systems under constant potential and bias

First principles study of the atomic layer deposition of alumina by TMA-H2O-process

Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First-Principles

Atomic Layer Deposition of Zinc Oxide: Study on the Water Pulse Reactions from First-Principles

Understanding selective hydrogenation of phenylacetylene on PdAg single atom alloy: DFT insights on molecule size and surface ensemble effects

Modelling the growth reaction pathways of zincone ALD/MLD hybrid thin films: a DFT study

First principles study of the atomic layer deposition of alumina by TMA-H sub(2)O-process

First principles study of the atomic layer deposition of alumina by TMA–H 2 O-process

CO Oxidation on the Au15Cu15 Cluster and the Role of Vacancies in the MgO(100) Support

Laterally Bound Co Porphyrin on CdTe QD: A Long-Lived Charge-Separated Nanocomposite

Oxidative dehydrogenation of alcohols on gold: An experimental and computational study on the role of water and the alcohol chain length

Structure dependent activation of a Co molecular catalyst through photoinduced electron transfer from CdTe quantum dots

Kinetic Monte Carlo Study of the Atomic Layer Deposition of Zinc Oxide

Sequential Selective Dissolution of Coinage Metals in Recyclable Ionic Media

Dispersion without Many-Body Density Distortion: Assessment on Atoms and Small Molecules

CO Oxidation on the Au 15 Cu 15 Cluster and the Role of Vacancies in the MgO(100) Support

Sequential Selective Dissolution of Coinage Metals in Recyclable Ionic Media

Enhanced performance of a silicon microfabricated direct methanol fuel cell with PtRu catalysts supported on few-walled carbon nanotubes

DFT simulations and microkinetic modelling of 1-pentyne hydrogenation on Cu20 model catalysts

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