Alvaro Vazquez-Mayagoitia - Search Results

Year	Number of Results
2006	1
2009	1
2010	2
2011	2
2013	2
2016	1
2017	4
2018	5
2019	3
2021	4
2022	2
2023	2
2024	0

1

Coarse-Grained Double-Stranded RNA Model from Quantum-Mechanical Calculations.

Cruz-León S, Vázquez-Mayagoitia A, Melchionna S, Schwierz N, Fyta M. Cruz-León S, et al. Among authors: vazquez mayagoitia a. J Phys Chem B. 2018 Aug 16;122(32):7915-7928. doi: 10.1021/acs.jpcb.8b03566. Epub 2018 Aug 8. J Phys Chem B. 2018. PMID: 30044622

2

Observation of site-selective chemical bond changes via ultrafast chemical shifts.

Al-Haddad A, Oberli S, González-Vázquez J, Bucher M, Doumy G, Ho P, Krzywinski J, Lane TJ, Lutman A, Marinelli A, Maxwell TJ, Moeller S, Pratt ST, Ray D, Shepard R, Southworth SH, Vázquez-Mayagoitia Á, Walter P, Young L, Picón A, Bostedt C. Al-Haddad A, et al. Among authors: vazquez mayagoitia a. Nat Commun. 2022 Nov 22;13(1):7170. doi: 10.1038/s41467-022-34670-2. Nat Commun. 2022. PMID: 36418902 Free PMC article.

3

Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity.

Feinstein J, Sivaraman G, Picel K, Peters B, Vázquez-Mayagoitia Á, Ramanathan A, MacDonell M, Foster I, Yan E. Feinstein J, et al. Among authors: vazquez mayagoitia a. J Chem Inf Model. 2021 Dec 27;61(12):5793-5803. doi: 10.1021/acs.jcim.1c01204. Epub 2021 Dec 14. J Chem Inf Model. 2021. PMID: 34905348 Free article.

4

The Structure of Liquid and Amorphous Hafnia.

Gallington LC, Ghadar Y, Skinner LB, Weber JKR, Ushakov SV, Navrotsky A, Vazquez-Mayagoitia A, Neuefeind JC, Stan M, Low JJ, Benmore CJ. Gallington LC, et al. Among authors: vazquez mayagoitia a. Materials (Basel). 2017 Nov 10;10(11):1290. doi: 10.3390/ma10111290. Materials (Basel). 2017. PMID: 29125579 Free PMC article.

5

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules.

Hoja J, Medrano Sandonas L, Ernst BG, Vazquez-Mayagoitia A, DiStasio RA Jr, Tkatchenko A. Hoja J, et al. Among authors: vazquez mayagoitia a. Sci Data. 2021 Feb 2;8(1):43. doi: 10.1038/s41597-021-00812-2. Sci Data. 2021. PMID: 33531509 Free PMC article.

6

"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties.

Medrano Sandonas L, Hoja J, Ernst BG, Vázquez-Mayagoitia Á, DiStasio RA Jr, Tkatchenko A. Medrano Sandonas L, et al. Among authors: vazquez mayagoitia a. Chem Sci. 2023 Aug 18;14(39):10702-10717. doi: 10.1039/d3sc03598k. eCollection 2023 Oct 11. Chem Sci. 2023. PMID: 37829035 Free PMC article.

7

Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide.

Sivaraman G, Gallington L, Krishnamoorthy AN, Stan M, Csányi G, Vázquez-Mayagoitia Á, Benmore CJ. Sivaraman G, et al. Among authors: vazquez mayagoitia a. Phys Rev Lett. 2021 Apr 16;126(15):156002. doi: 10.1103/PhysRevLett.126.156002. Phys Rev Lett. 2021. PMID: 33929252

8

Implementation of the Molecular Electrostatic Potential over Graphics Processing Units.

Cruz JC, Hernández-Esparza R, Vázquez-Mayagoitia Á, Vargas R, Garza J. Cruz JC, et al. Among authors: vazquez mayagoitia a. J Chem Inf Model. 2019 Jul 22;59(7):3120-3127. doi: 10.1021/acs.jcim.8b00951. Epub 2019 Jun 14. J Chem Inf Model. 2019. PMID: 31145605

9

Gaussian approximation potentials for accurate thermal properties of two-dimensional materials.

Kocabaş T, Keçeli M, Vázquez-Mayagoitia Á, Sevik C. Kocabaş T, et al. Among authors: vazquez mayagoitia a. Nanoscale. 2023 May 18;15(19):8772-8780. doi: 10.1039/d3nr00399j. Nanoscale. 2023. PMID: 37098822

10

On the stabilization of ribose by silicate minerals.

Vázquez-Mayagoitia Á, Horton SR, Sumpter BG, Šponer J, Šponer JE, Fuentes-Cabrera M. Vázquez-Mayagoitia Á, et al. Astrobiology. 2011 Mar;11(2):115-21. doi: 10.1089/ast.2010.0508. Epub 2011 Mar 10. Astrobiology. 2011. PMID: 21391822

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