Andrada DM - Search Results

1

Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach.

Gimferrer M, Danés S, Andrada DM, Salvador P. Gimferrer M, et al. Among authors: andrada dm. J Chem Theory Comput. 2023 Jun 27;19(12):3469-3485. doi: 10.1021/acs.jctc.3c00143. Epub 2023 May 29. J Chem Theory Comput. 2023. PMID: 37246911 Free PMC article.

2

Beyond the Classical Electron-Sharing and Dative Bond Picture: Case of the Spin-Polarized Bond.

Salvador P, Vos E, Corral I, Andrada DM. Salvador P, et al. Among authors: andrada dm. Angew Chem Int Ed Engl. 2021 Jan 18;60(3):1498-1502. doi: 10.1002/anie.202010948. Epub 2020 Nov 11. Angew Chem Int Ed Engl. 2021. PMID: 32866305 Free PMC article.

3

Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?

Andrada DM , Foroutan-Nejad C . Andrada DM , et al. Phys Chem Chem Phys. 2020 Oct 15;22(39):22459-22464. doi: 10.1039/d0cp04016a. Phys Chem Chem Phys. 2020. PMID: 32996940

4

Metalloradical Cations and Dications Based on Divinyldiphosphene and Divinyldiarsene Ligands.

Sharma MK, Rottschäfer D, Neumann B, Stammler HG, Danés S, Andrada DM, van Gastel M, Hinz A, Ghadwal RS. Sharma MK, et al. Among authors: andrada dm. Chemistry. 2021 Mar 26;27(18):5803-5809. doi: 10.1002/chem.202100213. Epub 2021 Mar 3. Chemistry. 2021. PMID: 33470468 Free PMC article.

5

Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes.

Gimferrer M, Danés S, Andrada DM, Salvador P. Gimferrer M, et al. Among authors: andrada dm. Inorg Chem. 2021 Dec 6;60(23):17657-17668. doi: 10.1021/acs.inorgchem.1c02252. Epub 2021 Nov 12. Inorg Chem. 2021. PMID: 34766771 Free PMC article.

6

Path-dependency of energy decomposition analysis & the elusive nature of bonding.

Poater J, Andrada DM, Solà M, Foroutan-Nejad C. Poater J, et al. Among authors: andrada dm. Phys Chem Chem Phys. 2022 Jan 26;24(4):2344-2348. doi: 10.1039/d1cp04135e. Phys Chem Chem Phys. 2022. PMID: 35018916 Free PMC article.

7

A theoretical study of the hydrolysis mechanism of A-234; the suspected novichok agent in the Skripal attack.

Imrit YA, Bhakhoa H, Sergeieva T, Danés S, Savoo N, Elzagheid MI, Rhyman L, Andrada DM, Ramasami P. Imrit YA, et al. Among authors: andrada dm. RSC Adv. 2020 Jul 27;10(47):27884-27893. doi: 10.1039/d0ra05086e. eCollection 2020 Jul 27. RSC Adv. 2020. PMID: 35519147 Free PMC article.

8

Cage-size effects on the encapsulation of P₂ by fullerenes.

Sabater E, Solà M, Salvador P, Andrada DM. Sabater E, et al. Among authors: andrada dm. J Comput Chem. 2023 Jan 30;44(3):268-277. doi: 10.1002/jcc.26884. Epub 2022 May 12. J Comput Chem. 2023. PMID: 35546081

9

The oxidation state in low-valent beryllium and magnesium compounds.

Gimferrer M, Danés S, Vos E, Yildiz CB, Corral I, Jana A, Salvador P, Andrada DM. Gimferrer M, et al. Among authors: andrada dm. Chem Sci. 2022 May 9;13(22):6583-6591. doi: 10.1039/d2sc01401g. eCollection 2022 Jun 7. Chem Sci. 2022. PMID: 35756523 Free PMC article.

10

Reply to the 'Comment on "The oxidation state in low-valent beryllium and magnesium compounds"' by S. Pan and G. Frenking, Chem. Sci., 2022, 13, DOI: 10.1039/D2SC04231B.

Gimferrer M, Danés S, Vos E, Yildiz CB, Corral I, Jana A, Salvador P, Andrada DM. Gimferrer M, et al. Among authors: andrada dm. Chem Sci. 2022 Dec 15;14(2):384-392. doi: 10.1039/d2sc05769g. eCollection 2023 Jan 4. Chem Sci. 2022. PMID: 36687341 Free PMC article.

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