Dos Santos LHR - Search Results

1

Understanding metal-ligand interactions in coordination polymers using Hirshfeld surface analysis.

Pinto CB, Dos Santos LHR, Rodrigues BL. Pinto CB, et al. Among authors: dos santos lhr. Acta Crystallogr C Struct Chem. 2019 Jun 1;75(Pt 6):707-716. doi: 10.1107/S2053229619005874. Epub 2019 May 20. Acta Crystallogr C Struct Chem. 2019. PMID: 31166923

2

Crystal structure, vibrational frequencies and polarizability distribution in hydrogen-bonded salts of pyromellitic acid.

Dos Santos LHR, Krawczuk A, Franco CHJ, Diniz R. Dos Santos LHR, et al. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020 Apr 1;76(Pt 2):144-156. doi: 10.1107/S2052520620001067. Epub 2020 Mar 4. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020. PMID: 32831218

3

Experimental charge density and topological analysis of tetraaquabis(hydrogenmaleato)nickel(II): a comparison with Hirshfeld atom refinement.

Pinto CB, Dos Santos LHR, Rodrigues BL. Pinto CB, et al. Among authors: dos santos lhr. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2023 Aug 1;79(Pt 4):281-295. doi: 10.1107/S2052520623004377. Epub 2023 Jun 30. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2023. PMID: 37402161

4

Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.

Pinto CB, Dos Santos LHR, Rodrigues BL. Pinto CB, et al. Among authors: dos santos lhr. Acta Crystallogr C Struct Chem. 2024 Sep 1;80(Pt 9):478-486. doi: 10.1107/S2053229624007125. Epub 2024 Aug 8. Acta Crystallogr C Struct Chem. 2024. PMID: 39115535

5

Coordination structure and intermolecular interactions in copper(II) acetate complexes with 1,10-phenanthroline and 2,2'-bipyridine.

Guimaraes SP, Dos Santos LHR, Rodrigues BL. Guimaraes SP, et al. Among authors: dos santos lhr. Acta Crystallogr C Struct Chem. 2024 Sep 1;80(Pt 9):505-513. doi: 10.1107/S2053229624007617. Epub 2024 Aug 23. Acta Crystallogr C Struct Chem. 2024. PMID: 39177772

6

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

Ligorio RF, Krawczuk A, Dos Santos LHR. Ligorio RF, et al. Among authors: dos santos lhr. 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

7

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. Among authors: dos santos lhr. 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

8

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: dos santos lhr. J Mol Model. 2023 Jan 20;29(2):49. doi: 10.1007/s00894-023-05451-5. J Mol Model. 2023. PMID: 36662338

9

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. Among authors: dos santos lhr. 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

10

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. Among authors: dos santos lhr. 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.

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