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Polarized Raman and Infrared Spectroscopy and ab Initio Calculation of Palmitic and Stearic Acids in the Bm and C Forms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (25), p.4830-4842

2017

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Atomic-scale insights in the interplay of chemical composition and chirality in two-dimensional chiral perovskites

Physical chemistry chemical physics : PCCP, 2024-06, Vol.26 (23), p.16719-16731

2024

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The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (16), p.8434-8444

2019

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Theoretical description of carrier mediated magnetism in cobalt doped ZnO

Physical review letters, 2008-06, Vol.100 (25), p.256401-256401, Article 256401

2008

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Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (34), p.2294-232

2022

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On a high photocatalytic activity of high-noble alloys Au–Ag/TiO2 catalysts during oxygen evolution reaction of water oxidation

Scientific reports, 2022-02, Vol.12 (1), p.2604-13, Article 2604

2022

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Contrasting Structure and Bonding of a Copper-Rich and a Zinc-Rich Intermetalloid Cu/Zn Cluster

Inorganic chemistry, 2020-07, Vol.59 (13), p.9077-9085

2020

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The role of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (6), p.4939-4949

2023

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Experimental and first-principles investigation on how support morphology determines the performance of the Ziegler-Natta catalyst during ethylene polymerization

Scientific reports, 2024-08, Vol.14 (1), p.17835-11, Article 17835

2024

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Water adsorption on the stoichiometric and defected Fe(110) surfaces

Surface science, 2018-02, Vol.668, p.144-149

2018

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Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (32), p.17553-17566

2021

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The bystander effect contributes to the accumulation of senescent cells in vivo

Aging cell, 2019-02, Vol.18 (1), p.e12848-n/a

2019

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Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (42), p.29526-29536

2016

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Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TM n systems for n = 2-15): a density functional theory investigation

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (23), p.15484-15502

2017

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The Mackay‐Type Cluster [Cu43Al12](Cp)12: Open‐Shell 67‐Electron Superatom with Emerging Metal‐Like Electronic Structure

Angewandte Chemie International Edition, 2018-10, Vol.57 (44), p.14630-14634

International ed. in English, 2018

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Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides

Chemistry of materials, 2009-11, Vol.21 (21), p.5119-5124

2009

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The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (38), p.17242-17248

2011

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Adhesively bonded joints in composite materials: An overview

Proceedings of the Institution of Mechanical Engineers. Part L, Journal of materials, design and applications, 2009-01, Vol.223 (1), p.1-18

2009

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Assignment of individual structures from intermetalloid nickel gallium cluster ensembles

Communications chemistry, 2024-02, Vol.7 (1), p.29-29, Article 29

2024

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Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (14), p.8739-8751

2021

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Polarized Raman and Infrared Spectroscopy and ab Initio Calculation of Palmitic and Stearic Acids in the B m and C Forms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (25), p.4830-4842

2017

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Ab initio study for late steps of CO2 and CO electroreduction: from CHCO toward C2 products on Cu and CuZn nanoclusters

Physical chemistry chemical physics : PCCP, 2023-12, Vol.25 (48), p.32931-32938

2023

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Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (47), p.9854-9866

2020

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Magnetic cork particles as reinforcement in an epoxy resin: effect of size and amount on thermal properties

Journal of thermal analysis and calorimetry, 2023-03, Vol.148 (5), p.1981-1995

2023

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The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI3 perovskites

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (3), p.2286-2297

2021

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Polarized Raman and Infrared Spectroscopy and ab Initio Calculation of Palmitic and Stearic Acids in the Bm and C Forms

Atomic-scale insights in the interplay of chemical composition and chirality in two-dimensional chiral perovskites

The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

Theoretical description of carrier mediated magnetism in cobalt doped ZnO

Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface

On a high photocatalytic activity of high-noble alloys Au–Ag/TiO2 catalysts during oxygen evolution reaction of water oxidation

Contrasting Structure and Bonding of a Copper-Rich and a Zinc-Rich Intermetalloid Cu/Zn Cluster

The role of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces

Experimental and first-principles investigation on how support morphology determines the performance of the Ziegler-Natta catalyst during ethylene polymerization

Water adsorption on the stoichiometric and defected Fe(110) surfaces

Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters

The bystander effect contributes to the accumulation of senescent cells in vivo

Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TM n systems for n = 2-15): a density functional theory investigation

The Mackay‐Type Cluster [Cu43Al12](Cp)12: Open‐Shell 67‐Electron Superatom with Emerging Metal‐Like Electronic Structure

Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

Adhesively bonded joints in composite materials: An overview

Assignment of individual structures from intermetalloid nickel gallium cluster ensembles

Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters

Polarized Raman and Infrared Spectroscopy and ab Initio Calculation of Palmitic and Stearic Acids in the B m and C Forms

Ab initio study for late steps of CO2 and CO electroreduction: from CHCO toward C2 products on Cu and CuZn nanoclusters

Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset

Magnetic cork particles as reinforcement in an epoxy resin: effect of size and amount on thermal properties

The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI3 perovskites

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