Duarte LJ - 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: duarte lj. 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. Among authors: duarte lj. 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. 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

Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities.

Silva AF, Duarte LJ, Bruns RE. Silva AF, et al. Among authors: duarte lj. J Mol Model. 2018 Jun 29;24(7):182. doi: 10.1007/s00894-018-3723-7. J Mol Model. 2018. PMID: 29959583

5

FTIR and dispersive gas phase fundamental infrared intensities of the fluorochloromethanes: Comparison with QCISD/cc-pVTZ results.

Duarte LJ, Silva AF, Richter WE, Bruns RE. Duarte LJ, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2018 Dec 5;205:269-275. doi: 10.1016/j.saa.2018.07.020. Epub 2018 Jul 20. Spectrochim Acta A Mol Biomol Spectrosc. 2018. PMID: 30029189

6

Infrared Intensification and Hydrogen Bond Stabilization: Beyond Point Charges.

Duarte LJ, Silva AF, Richter WE, Bruns RE. Duarte LJ, et al. 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

7

Quantum chemical intensity determinations of overlapped gas phase infrared bands.

Duarte LJ, Richter WE, Silva AF, Bruns RE. Duarte LJ, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2020 Apr 5;230:118067. doi: 10.1016/j.saa.2020.118067. Epub 2020 Jan 13. Spectrochim Acta A Mol Biomol Spectrosc. 2020. PMID: 31958609

8

Electrostatics Explains the Reverse Lewis Acidity of BH₃ and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies.

Duarte LJ, Richter WE, Bruns RE, Popelier PLA. Duarte LJ, et al. J Phys Chem A. 2021 Oct 7;125(39):8615-8625. doi: 10.1021/acs.jpca.1c05766. Epub 2021 Sep 22. J Phys Chem A. 2021. PMID: 34549960 Free PMC article.

9

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect.

Khan D, Duarte LJ, Popelier PLA. Khan D, et al. Among authors: duarte lj. Molecules. 2022 Aug 6;27(15):5003. doi: 10.3390/molecules27155003. Molecules. 2022. PMID: 35956954 Free PMC article.

10

Energetic Origins of Force Constants: Adding a New Dimension to the Hessian Matrix via Interacting Quantum Atoms.

Duarte LJ, Bruns RE. Duarte LJ, et al. J Phys Chem A. 2022 Dec 8;126(48):8945-8954. doi: 10.1021/acs.jpca.2c05798. Epub 2022 Nov 23. J Phys Chem A. 2022. PMID: 36417362

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