Ligorio RF - Search Results

1

Reducing hybrid ligand-based alane and chasing aluminium(I): dialane and unusual transient dialumene.

Wang X, Ligorio RF, Rüttger F, Krengel DMJ, Graw N, Herbst-Irmer R, Krawczuk A, Stalke D. Wang X, et al. Among authors: ligorio rf. Dalton Trans. 2024 Sep 24;53(37):15441-15450. doi: 10.1039/d4dt01798f. Dalton Trans. 2024. PMID: 39120603

2

Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach.

Ligorio RF, Grosskopf P, Dos Santos LHR, Krawczuk A. Ligorio RF, et al. J Phys Chem B. 2024 Aug 22;128(33):7954-7965. doi: 10.1021/acs.jpcb.4c03062. Epub 2024 Jul 8. J Phys Chem B. 2024. PMID: 38976348 Free PMC article.

3

Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules.

Rodrigues JL, Ligorio RF, Krawczuk A, Diniz R, Dos Santos LHR. Rodrigues JL, et al. Among authors: ligorio rf. J Mol Model. 2023 Jan 20;29(2):49. doi: 10.1007/s00894-023-05451-5. J Mol Model. 2023. PMID: 36662338

4

Benchmark of a functional-group database for distributed polarizability and dipole moment in biomolecules.

Ligorio RF, Rodrigues JL, Zuev A, Dos Santos LHR, Krawczuk A. Ligorio RF, et al. Phys Chem Chem Phys. 2022 Dec 14;24(48):29495-29504. doi: 10.1039/d2cp04052b. Phys Chem Chem Phys. 2022. PMID: 36459116

5

A building-block database of distributed polarizabilities and dipole moments to estimate optical properties of biomacromolecules in isolation or in an explicitly solvated medium.

Ligório RF, Rodrigues JL, Krawczuk A, Dos Santos LHR. Ligório RF, et al. J Comput Chem. 2023 Mar 5;44(6):745-754. doi: 10.1002/jcc.27037. Epub 2022 Nov 25. J Comput Chem. 2023. PMID: 36433655

6

Accurate Atom-Dipole Interaction Model for Prediction of Electro-optical Properties: From van der Waals Aggregates to Covalently Bonded Clusters.

Ligorio RF, Krawczuk A, Dos Santos LHR. Ligorio RF, et al. J Phys Chem A. 2021 May 20;125(19):4152-4159. doi: 10.1021/acs.jpca.1c02475. Epub 2021 May 10. J Phys Chem A. 2021. PMID: 33970633

7

Crystal Field Effects on Atomic and Functional-Group Distributed Polarizabilities of Molecular Materials.

Ligorio RF, Krawczuk A, Dos Santos LHR. Ligorio RF, et al. J Phys Chem A. 2020 Dec 3;124(48):10008-10018. doi: 10.1021/acs.jpca.0c09293. Epub 2020 Nov 20. J Phys Chem A. 2020. PMID: 33215501

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