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Refinado por: Base de dados/Biblioteca: DOAJ Directory of Open Access Journals remover assunto: Physics remover
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11
Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening
Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening
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Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

Chen, Lieyang ; Cruz, Anthony ; Ramsey, Steven ; Dickson, Callum J ; Duca, Jose S ; Hornak, Viktor ; Koes, David R ; Kurtzman, Tom Zhang, Yang

PloS one, 2019-08, Vol.14 (8), p.e0220113 [Periódico revisado por pares]

United States: Public Library of Science

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12
Design, Synthesis, Spectroscopic Inspection, DFT and Molecular Docking Study of Metal Chelates Incorporating Azo Dye Ligand for Biological Evaluation
Design, Synthesis, Spectroscopic Inspection, DFT and Molecular Docking Study of Metal Chelates Incorporating Azo Dye Ligand for Biological Evaluation
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Design, Synthesis, Spectroscopic Inspection, DFT and Molecular Docking Study of Metal Chelates Incorporating Azo Dye Ligand for Biological Evaluation

Al-Gaber, Mohamed Ali Ibrahim ; Abd El-Lateef, Hany M ; Khalaf, Mai M ; Shaaban, Saad ; Shawky, Mohamed ; Mohamed, Gehad G ; Abdou, Aly ; Gouda, Mohamed ; Abu-Dief, Ahmed M

Materials, 2023-01, Vol.16 (3), p.897 [Periódico revisado por pares]

Switzerland: MDPI AG

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13
Unifying Large- and Small-Scale Theories of Coordination
Unifying Large- and Small-Scale Theories of Coordination
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Unifying Large- and Small-Scale Theories of Coordination

Kelso, J A Scott

Entropy (Basel, Switzerland), 2021-04, Vol.23 (5), p.537 [Periódico revisado por pares]

Switzerland: MDPI AG

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14
Tidal surface states as fingerprints of non-Hermitian nodal knot metals
Tidal surface states as fingerprints of non-Hermitian nodal knot metals
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Tidal surface states as fingerprints of non-Hermitian nodal knot metals

Zhang, Xiao ; Li, Guangjie ; Liu, Yuhan ; Tai, Tommy ; Thomale, Ronny ; Lee, Ching Hua

Communications physics, 2021-03, Vol.4 (1), p.1-10, Article 47 [Periódico revisado por pares]

London: Nature Publishing Group

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15
Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening
Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening
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Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

Cang, Zixuan ; Mu, Lin ; Wei, Guo-Wei Peng, Jian

PLoS computational biology, 2018-01, Vol.14 (1), p.e1005929-e1005929 [Periódico revisado por pares]

United States: Public Library of Science

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16
Complexes formed in collisions between ultracold alkali-metal diatomic molecules and atoms
Complexes formed in collisions between ultracold alkali-metal diatomic molecules and atoms
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Complexes formed in collisions between ultracold alkali-metal diatomic molecules and atoms

Frye, Matthew D ; Hutson, Jeremy M

New journal of physics, 2021-12, Vol.23 (12), p.125008 [Periódico revisado por pares]

Bristol: IOP Publishing

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17
Cryo-focused ion beam preparation of perovskite based solar cells for atom probe tomography
Cryo-focused ion beam preparation of perovskite based solar cells for atom probe tomography
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Cryo-focused ion beam preparation of perovskite based solar cells for atom probe tomography

Rivas, Nicolás Alfonso ; Babayigit, Aslihan ; Conings, Bert ; Schwarz, Torsten ; Sturm, Andreas ; Garzón Manjón, Alba ; Cojocaru-Mirédin, Oana ; Gault, Baptiste ; Renner, Frank Uwe Mukherjee, Kalisadhan

PloS one, 2020-01, Vol.15 (1), p.e0227920-e0227920 [Periódico revisado por pares]

United States: Public Library of Science

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18
Charge migration and charge transfer in molecular systems
Charge migration and charge transfer in molecular systems
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Charge migration and charge transfer in molecular systems

Wörner, Hans Jakob ; Arrell, Christopher A. ; Banerji, Natalie ; Cannizzo, Andrea ; Chergui, Majed ; Das, Akshaya K. ; Hamm, Peter ; Keller, Ursula ; Kraus, Peter M. ; Liberatore, Elisa ; Lopez-Tarifa, Pablo ; Lucchini, Matteo ; Meuwly, Markus ; Milne, Chris ; Moser, Jacques-E. ; Rothlisberger, Ursula ; Smolentsev, Grigory ; Teuscher, Joël ; van Bokhoven, Jeroen A. ; Wenger, Oliver

Structural Dynamics, 2017-11, Vol.4 (6), p.061508-061508 [Periódico revisado por pares]

United States: American Institute of Physics, Inc

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19
Synthesis and versatile reactivity of scandium phosphinophosphinidene complexes
Synthesis and versatile reactivity of scandium phosphinophosphinidene complexes
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Synthesis and versatile reactivity of scandium phosphinophosphinidene complexes

Feng, Bin ; Xiang, Li ; McCabe, Karl N. ; Maron, Laurent ; Leng, Xuebing ; Chen, Yaofeng

Nature communications, 2020-06, Vol.11 (1), p.2916-2916, Article 2916 [Periódico revisado por pares]

London: Nature Publishing Group

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20
Photochemistry of the Cloud Aqueous Phase: A Review
Photochemistry of the Cloud Aqueous Phase: A Review
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Photochemistry of the Cloud Aqueous Phase: A Review

Bianco, Angelica ; Passananti, Monica ; Brigante, Marcello ; Mailhot, Gilles

Molecules (Basel, Switzerland), 2020-01, Vol.25 (2), p.423 [Periódico revisado por pares]

Switzerland: MDPI AG

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