Guidelines for Recurrent Neural Network Transfer Learning-Based Molecular Generation of Focused Libraries

Autor: Silvia Amabilino, Peter Pogány, Stephen D. Pickett, Darren V. S. Green

Publikováno v: Journal of chemical information and modeling. 60(12)

Deep learning approaches have become popular in recent years in the field of de novo molecular design. While a variety of different methods are available, it is still a challenge to assess and compare their performance. A particularly promising appro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8881194bd240a04f9f4ae3c62bb336c3
https://pubmed.ncbi.nlm.nih.gov/32659085

Further studies on the photoreactivities of ruthenium–nitrosyl complexes with terpyridyl ligands

Autor: Isabelle Malfant, Pascal G. Lacroix, Alix Sournia-Saquet, Silvia Amabilino, Marine Tassé, Isabelle Sasaki, Sonia Mallet-Ladeira

Publikováno v: New Journal of Chemistry
New Journal of Chemistry, Royal Society of Chemistry, 2019, 43 (28), pp.11241-11250. ⟨10.1039/C9NJ02398D⟩
New Journal of Chemistry, 2019, 43 (28), pp.11241-11250. ⟨10.1039/C9NJ02398D⟩

International audience; This study focuses on the two cis/trans-(Cl,Cl)-[Ru(R-Phtpy)Cl2(NO)]+ isomers, where the R group is a NEt2 substituent on the 4′-position of the phenylterpyridine (Phtpy) moiety. The photophysical characteristic properties o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da6d808c548207ef13233303405f00f2
https://hal.archives-ouvertes.fr/hal-02321845

Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space

Autor: Dmitrii V. Shalishilin, Robin J. Shannon, David R. Glowacki, Silvia Amabilino, Michael B. O'Connor

Publikováno v: Shannon, R J, Amabilino, S, O'Connor, M, Shalishilin, D V & Glowacki, D R 2018, ' Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space ', Journal of Chemical Theory and Computation, vol. 14, no. 9, pp. 4541-4552 . https://doi.org/10.1021/acs.jctc.8b00515

The problem of observing rare events is pervasive among the molecular dynamics community and an array of different types of methods are commonly used to accelerate these long time scale processes. Typically, rare event acceleration methods require an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::910cd52d61e3e51c19b9014456b32e9d
https://pubmed.ncbi.nlm.nih.gov/30044623

DFT Analysis of Spin Crossover in Mn(III) Complexes: Is a Two-Electron S = 2 to S = 0 Spin Transition Feasible?

Autor: Silvia Amabilino, Robert J. Deeth

Publikováno v: Inorganic chemistry. 56(5)

Six-coordinate, rigorously octahedral d4 Mn(III) spin crossover (SCO) complexes are limited by symmetry to an S = 1 (intermediate spin, IS) to S = 2 (high spin, HS) transition. In order to realize the potential S = 0 to S = 2 transition, a lower symm

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5ba07f3ddbcc688cab8506581a80b21
https://pubmed.ncbi.nlm.nih.gov/28186416

Metal–Organic Frameworks from Divalent Metals and 1,4-Benzenedicarboxylate with Bidentate Pyridine- N -oxide Co-ligands

Autor: Sandrine Bourelly, Luke M. Daniels, Tina Düren, Franck Millange, Thomas W. Stevens, Richard I. Walton, Silvia Amabilino, Guy J. Clarkson, Alexis S. Munn, Philip L. Llewellyn, Matthew J. Lennox

Publikováno v: Crystal Growth & Design
Crystal Growth & Design, American Chemical Society, 2015, 15 (2), pp.891-899. ⟨10.1021/cg501690b⟩
Munn, A S, Amabilino, S, Stevens, T W, Daniels, L M, Clarkson, G J, Millange, F, Lennox, M, Düren, T, Bourelly, S, Llewellyn, P L & Walton, R I 2015, ' Metal-organic frameworks from divalent metals and 1,4-benzenedicarboxylate with bidentate pyridine-N-oxide co-ligands ', Crystal Growth and Design, vol. 15, no. 2, pp. 891-899 . https://doi.org/10.1021/cg501690b
Crystal Growth & Design, 2015, 15 (2), pp.891-899. ⟨10.1021/cg501690b⟩

Two Co2+ metal-organic framework materials, constructed from a combination of 1,4-benzenedicarboxylate (BDC) and either 2,2′-dipyridyl-N-oxide (DPNO) or 2,2′-dipyridyl-N,N′-dioxide (DPNDO), are synthesized under solvothermal reaction conditions

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c936673f426a618bbd513267455b06e7
https://hal-amu.archives-ouvertes.fr/hal-01417353