Silva AF - Search Results

1

Towards an atomistic understanding of polymorphism in molecular solids.

la Vega AS, Duarte LJ, Silva AF, Skelton JM, Rocha-Rinza T, Popelier PLA. la Vega AS, et al. Among authors: silva af. Phys Chem Chem Phys. 2022 May 11;24(18):11278-11294. doi: 10.1039/d2cp00457g. Phys Chem Chem Phys. 2022. PMID: 35481948

2

QTAIM-Based Characteristic Group Infrared Intensities of Amino Acids and Their Transference to Peptides.

Silva AF, Duarte LJ, Bruns RE. Silva AF, et al. J Phys Chem A. 2016 Oct 27;120(42):8387-8399. doi: 10.1021/acs.jpca.6b07690. Epub 2016 Oct 13. J Phys Chem A. 2016. PMID: 27689241

3

Quantum Theory of Atoms in Molecules Charge-Charge Transfer-Dipolar Polarization Classification of Infrared Intensities.

Duarte LJ, Richter WE, Silva AF, Bruns RE. Duarte LJ, et al. Among authors: silva af. J Phys Chem A. 2017 Oct 26;121(42):8115-8123. doi: 10.1021/acs.jpca.7b08031. Epub 2017 Oct 13. J Phys Chem A. 2017. PMID: 28968500

4

Decomposition of Møller-Plesset Energies within the Quantum Theory of Atoms-in-Molecules.

Tognetti V, Silva AF, Vincent MA, Joubert L, Popelier PLA. Tognetti V, et al. Among authors: silva af. J Phys Chem A. 2018 Sep 27;122(38):7748-7756. doi: 10.1021/acs.jpca.8b05357. Epub 2018 Sep 12. J Phys Chem A. 2018. PMID: 30207724

5

Infrared Intensification and Hydrogen Bond Stabilization: Beyond Point Charges.

Duarte LJ, Silva AF, Richter WE, Bruns RE. Duarte LJ, et al. Among authors: silva af. J Phys Chem A. 2019 Aug 1;123(30):6482-6490. doi: 10.1021/acs.jpca.9b03105. Epub 2019 Jul 19. J Phys Chem A. 2019. PMID: 31276407

6

Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach.

Vincent MA, Silva AF, Popelier PLA. Vincent MA, et al. Among authors: silva af. J Comput Chem. 2019 Dec 15;40(32):2793-2800. doi: 10.1002/jcc.26037. Epub 2019 Aug 2. J Comput Chem. 2019. PMID: 31373709 Free PMC article.

7

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation.

Alkorta I, Silva AF, Popelier PLA. Alkorta I, et al. Among authors: silva af. Molecules. 2020 Jun 9;25(11):2674. doi: 10.3390/molecules25112674. Molecules. 2020. PMID: 32526931 Free PMC article.

8

Quantifying Electron Correlation of the Chemical Bond.

McDonagh JL, Silva AF, Vincent MA, Popelier PLA. McDonagh JL, et al. Among authors: silva af. J Phys Chem Lett. 2017 May 4;8(9):1937-1942. doi: 10.1021/acs.jpclett.7b00535. Epub 2017 Apr 17. J Phys Chem Lett. 2017. PMID: 28402120

9

The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters.

Silva AF, Vincent MA, McDonagh JL, Popelier PLA. Silva AF, et al. Chemphyschem. 2017 Dec 6;18(23):3360-3368. doi: 10.1002/cphc.201700890. Epub 2017 Nov 2. Chemphyschem. 2017. PMID: 29094804

10

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms.

McDonagh JL, Silva AF, Vincent MA, Popelier PLA. McDonagh JL, et al. Among authors: silva af. J Chem Theory Comput. 2018 Jan 9;14(1):216-224. doi: 10.1021/acs.jctc.7b01157. Epub 2017 Dec 6. J Chem Theory Comput. 2018. PMID: 29211469

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