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From Oligo(Phenyleneethynylene) Monomers to Supramolecular Helices: The Role of Intermolecular Interactions in Aggregation
From Oligo(Phenyleneethynylene) Monomers to Supramolecular Helices: The Role of Intermolecular Interactions in Aggregation
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From Oligo(Phenyleneethynylene) Monomers to Supramolecular Helices: The Role of Intermolecular Interactions in Aggregation

Fernández, Berta ; Fernández, Zulema ; Quiñoá, Emilio ; Freire, Félix

Molecules (Basel, Switzerland), 2021-06, Vol.26 (12), p.3530 [Periódico revisado por pares]

Basel: MDPI AG

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2
High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach
High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach
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High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach

Nguyen, Long Truong ; Makov, Guy

Materials, 2021-11, Vol.14 (21), p.6552 [Periódico revisado por pares]

Basel: MDPI AG

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3
Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols
Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols
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Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols

Lebel, Marine ; Very, Thibaut ; Gloaguen, Eric ; Tardivel, Benjamin ; Mons, Michel ; Brenner, Valérie

International journal of molecular sciences, 2022-01, Vol.23 (2), p.621 [Periódico revisado por pares]

Switzerland: MDPI AG

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4
Calculations of Al dopant in α -quartz using a variational implementation of the Perdew–Zunger self-interaction correction
Calculations of Al dopant in α -quartz using a variational implementation of the Perdew–Zunger self-interaction correction
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Calculations of Al dopant in α -quartz using a variational implementation of the Perdew–Zunger self-interaction correction

Gudmundsdóttir, Hildur ; Jónsson, Elvar Ö ; Jónsson, Hannes

New journal of physics, 2015-08, Vol.17 (8), p.83006 [Periódico revisado por pares]

Bristol: IOP Publishing

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5
Excited States of Bromopyrimidines Probed by VUV Photoabsorption Spectroscopy and Theoretical Calculations
Excited States of Bromopyrimidines Probed by VUV Photoabsorption Spectroscopy and Theoretical Calculations
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Excited States of Bromopyrimidines Probed by VUV Photoabsorption Spectroscopy and Theoretical Calculations

Mendes, Mónica ; Kossoski, Fábris ; Lozano, Ana I ; Pereira-da-Silva, João ; Rodrigues, Rodrigo ; Ameixa, João ; Jones, Nykola C ; Hoffmann, Søren V ; Ferreira da Silva, Filipe

International journal of molecular sciences, 2021-06, Vol.22 (12), p.6460 [Periódico revisado por pares]

Switzerland: MDPI AG

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6
Solid energy calibration standards for P K‐edge XANES: electronic structure analysis of PPh4Br
Solid energy calibration standards for P K‐edge XANES: electronic structure analysis of PPh4Br
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Solid energy calibration standards for P K‐edge XANES: electronic structure analysis of PPh4Br

Blake, Anastasia V. ; Wei, Haochuan ; Donahue, Courtney M. ; Lee, Kyounghoon ; Keith, Jason M. ; Daly, Scott R.

Journal of synchrotron radiation, 2018-03, Vol.25 (2), p.529-536 [Periódico revisado por pares]

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

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7
Unveiling the high-activity origin of single-atom iron catalysts for oxygen reduction reaction
Unveiling the high-activity origin of single-atom iron catalysts for oxygen reduction reaction
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Unveiling the high-activity origin of single-atom iron catalysts for oxygen reduction reaction

Yang, Liu ; Cheng, Daojian ; Xu, Haoxiang ; Zeng, Xiaofei ; Wan, Xin ; Shui, Jianglan ; Xiang, Zhonghua ; Cao, Dapeng

Proceedings of the National Academy of Sciences - PNAS, 2018-06, Vol.115 (26), p.6626-6631 [Periódico revisado por pares]

United States: National Academy of Sciences

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8
Hybrid Density Functional Investigation of Cu Doping Impact on the Electronic Structures and Optical Characteristics of TiO2 for Improved Visible Light Absorption
Hybrid Density Functional Investigation of Cu Doping Impact on the Electronic Structures and Optical Characteristics of TiO2 for Improved Visible Light Absorption
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Hybrid Density Functional Investigation of Cu Doping Impact on the Electronic Structures and Optical Characteristics of TiO2 for Improved Visible Light Absorption

Kanoun, Mohammed Benali ; Alshoaibi, Adil ; Goumri-Said, Souraya

Materials, 2022-08, Vol.15 (16), p.5645 [Periódico revisado por pares]

Basel: MDPI AG

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9
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
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Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

Wang, Ying ; Jin, Xinsheng ; Yu, Haoyu S. ; Truhlar, Donald G. ; He, Xiao

Proceedings of the National Academy of Sciences - PNAS, 2017-08, Vol.114 (32), p.8487-8492 [Periódico revisado por pares]

United States: National Academy of Sciences

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10
M06-SX screened-exchange density functional for chemistry and solid-state physics
M06-SX screened-exchange density functional for chemistry and solid-state physics
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M06-SX screened-exchange density functional for chemistry and solid-state physics

Wang, Ying ; Verma, Pragya ; Zhang, Lujia ; Lia, Yaqi ; Liu, Zhonghua ; Truhlar, Donald G. ; Heb, Xiao

Proceedings of the National Academy of Sciences - PNAS, 2020-02, Vol.117 (5), p.2294-2301 [Periódico revisado por pares]

United States: National Academy of Sciences

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