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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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Underlying mechanisms of gold nanoalloys stabilization

The Journal of chemical physics, 2023-12, Vol.159 (24)

2023

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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 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

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

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

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

Theoretical description of carrier mediated magnetism in cobalt doped ZnO

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

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

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

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

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

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

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

Adhesively bonded joints in composite materials: An overview

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

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

Assignment of individual structures from intermetalloid nickel gallium cluster ensembles

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

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

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

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

Underlying mechanisms of gold nanoalloys stabilization

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