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Solvation energies from atomic surface site interaction points.

• Authors : Gross, Emily; Driver, Mark D; Saif, Areesha

Subjects: 34 Chemical Sciences; 3406 Physical Chemistry; 3407 Theoretical and Computational Chemistry

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Relationship between interaction geometry and cooperativity measured in H-bonded networks of hydroxyl groups.

• Authors : Trevisan, Lucia; Bond, Andrew D; Hunter, Christopher A

Subjects: 3402 Inorganic Chemistry; 3405 Organic Chemistry; 34 Chemical Sciences

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Quantification of the effects of n-π* interactions on the H-bonding properties of amide groups.

• Authors : Hanna, Fergal E; Bond, Andrew D; Hunter, Christopher A

Subjects: 3402 Inorganic Chemistry; 34 Chemical Sciences; 3407 Theoretical and Computational Chemistry

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Classification and quantitative characterisation of the excited states of π-conjugated diradicals.

• Authors : Matasović, Lujo; Bronstein, Hugo; Friend, Richard H

Subjects: 34 Chemical Sciences; 3406 Physical Chemistry; 3407 Theoretical and Computational Chemistry

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Differentiable simulation to develop molecular dynamics force fields for disordered proteins.

• Authors : Greener, Joe G

Subjects: 34 Chemical Sciences; 3407 Theoretical and Computational Chemistry; Bioengineering

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Elucidating the non-radiative losses encountered in intramolecular charge transfer compounds with benzodithiophene-4,8-dione acceptors

• Authors : Montanaro, Stephanie; Gillett, Alexander J; Kimber, Patrick

Subjects: 34 Chemical Sciences; 3407 Theoretical and Computational Chemistry

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Polarisation effects on the H-bond acceptor properties of sulfonamides.

• Authors : Hanna, Fergal E; Hunter, Christopher A

Subjects: 3402 Inorganic Chemistry; 3405 Organic Chemistry; 34 Chemical Sciences

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Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.

• Authors : Kaur, Harveen; Della Pia, Flaviano; Batatia, Ilyes

Subjects: 34 Chemical Sciences; 3407 Theoretical and Computational Chemistry

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Disentangling global and local ring currents

• Authors : Bradley, D; Jirásek, M; Anderson, HL

Subjects: 3402 Inorganic Chemistry; 34 Chemical Sciences; 3406 Physical Chemistry

• Source: urn:ISSN:2041-6520 ; urn:ISSN:2041-6539 ; Chemical Science, 14, 7, 1762-1768

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Electronic delocalization in charged macrocycles is associated with global aromaticity

• Authors : Bradley, D; Hillier, BK; Peeks, MD

Subjects: 34 Chemical Sciences; 3405 Organic Chemistry; 3406 Physical Chemistry

• Source: urn:ISSN:1359-7345 ; urn:ISSN:1364-548X ; Chemical Communications, 59, 90, 13438-13441

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