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Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe 2 Edges

• Authors : Pedersen, Pernille D.; Melander, Marko M.; Bligaard, Thomas

• Source: Pedersen , P D , Melander , M M , Bligaard , T , Vegge , T , Honkala , K & Hansen , H A 2023 , ' Grand Canonical DFT Investigation of the CO2RR and HER Reaction

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Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum

• Authors : Tenorio, Bruno Nunes Cabral; Ponzi, Aurora; Coriani, Sonia

Subjects: Electron correlation; Photoelectron spectroscopy; Dyson orbitals

• Source: Tenorio , B N C , Ponzi , A , Coriani , S & Decleva , P 2022 , ' Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-

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Characterization of Serrulatane Diterpenoids in Eremophila phyllopoda subsp. phyllopoda by Triple High-Resolution α -Glucosidase/PTP1B/Radical Scavenging Profiling, NMR Spectroscopy, DFT-GIAO NMR, and Electronic Circular Dichroism Calculations

• Authors : Liang, Chao; Ndi, Chi; Kjaerulff, Louise

• Source: Liang , C , Ndi , C , Kjaerulff , L , Semple , S , Buirchell , B , Coriani , S , Møller , B L & Staerk , D 2023 , ' Characterization of Serrulatane Diterpenoids in Eremophila phyllopoda subsp.

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Numerical quality control for DFT-based materials databases

• Authors : Carbogno, Christian; Thygesen, Kristian Sommer; Bieniek, Björn

• Source: Carbogno , C , Thygesen , K S , Bieniek , B , Draxl , C , Ghiringhelli , L M , Gulans , A , Hofmann , O T , Jacobsen , K W , Lubeck , S , Mortensen , J J , Strange , M , Wruss , E & Scheffler , M 2022

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Cysteine Self-Assembly on Au(100) Studied by In Situ STM, Voltammetry and DFT

• Authors : Engelbrekt, Christian; Nazmutdinov, Renat R.; Zinkicheva, Tamara T.

• Source: Engelbrekt , C , Nazmutdinov , R R , Zinkicheva , T T , Glukhov , D V , Yan , J , Mao , B , Ulstrup , J & Zhang , J 2020 , ' Cysteine Self-Assembly on Au(100) Studied by In Situ STM, Voltammetry and

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Cysteine Self-Assembly on Au(100) Studied by In Situ STM, Voltammetry and DFT

• Authors : Engelbrekt, Christian; Nazmutdinov, Renat R.; Zinkicheva, Tamara T.

• Source: Engelbrekt , C , Nazmutdinov , R R , Zinkicheva , T T , Glukhov , D V , Yan , J , Mao , B , Ulstrup , J & Zhang , J 2020 , ' Cysteine Self-Assembly on Au(100) Studied by In Situ STM, Voltammetry and

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DFT + U Study of Strain-Engineered CO 2 Reduction on a CeO 2- x (111) Facet

• Authors : Kildgaard, Jens Vive; Hansen, Heine A.; Vegge, Tejs

• Source: Kildgaard , J V , Hansen , H A & Vegge , T 2021 , ' DFT + U Study of Strain-Engineered CO 2 Reduction on a CeO 2- x (111) Facet ' , Journal of Physical Chemistry C ,

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Adsorption, Stretching and Breaking Processes in Single‐Molecule Conductance of para‐Benzenedimethanethiol in Gold Nanogaps: A DFT‐NEGF Theoretical Study

• Authors : Guan, Si-Yuan; Cai, Zhuan-Yun; Liu, Jia

• Source: Guan , S-Y , Cai , Z-Y , Liu , J , Pang , R , Wu , D-Y , Ulstrup , J & Tian , Z-Q 2021 , ' Adsorption, Stretching and Breaking Processes in Single‐Molecule Conductance of

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DFT modelling of oxide materials for hydrogen permeable membranes

• Authors : Bork, Nicolai Christian

Subjects: DFT modeling

• Source: Bork , N C 2010 , DFT modelling of oxide materials for hydrogen permeable membranes . Risø National Laboratory for Sustainable Energy, Technical University of Denmark ,

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A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials

• Authors : Fornari, Rocco Peter; de Silva, Piotr

• Source: Fornari , R P & de Silva , P 2021 , ' A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials ' , Molecules , vol. 26

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