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Transferability of Data Sets between Machine-Learned Interatomic Potential Algorithms

• Authors : Niblett, SP; Kourtis, P; Magdău, IB

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

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Using Topology to Predict Electrides in the Solid State.

• Authors : Racioppi, Stefano; Zurek, Eva

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

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Efficient exploration of reaction pathways using reaction databases and active learning.

• Authors : Kuryla, Domantas; Csányi, Gábor; van Duin, Adri CT

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

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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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First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper

• Authors : Ievins, Alexander D; Sacchi, Marco; Jenkins, Stephen J

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

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Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes.

• Authors : Adam Wesołowski, Patryk; Yang, Bojun; Davolio, Anthony J

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

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On the chemical potential and grand potential density of solids under non-hydrostatic stress

• Authors : Sprik, Michiel

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

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Molecular Modeling on Duplexes with Threose-Based TNA and TPhoNA Reveals Structural Basis for Different Hybridization Affinity toward Complementary Natural Nucleic Acids

• Authors : Reynders, Sten; Rihon, Jerome; Lescrinier, Eveline

Subjects: Science & Technology; Physical Sciences; Chemistry

• Source: ISSN:1549-9618 ; ISSN:1549-9626 ; Journal Of Chemical Theory And Computation, vol. 21 (5), (2798-2814.

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A note on the minimal pairwise distance in optimal Lennard-Jones N-body clusters

• Authors : Kiessling, Michael K-H; Wales, David J

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

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Understanding Spin‐Triplet Excited States in Carbene‐Metal‐Amides

• Authors : Antti‐Pekka M. Reponen; Giacomo Londi; Campbell S. B. Matthews ...

Subjects: 3403 Macromolecular and Materials Chemistry; 34 Chemical Sciences; 7. Clean energy

• Source: Romanov, A, Reponen, A-P M, Londi, G, Matthews, C S B, Olivier, Y, Greenham, N C & Gillett, A J 2024, 'Understanding Spin-Triplet Excited States in Carbene-Metal-Amides', Angewandte Chemie.

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