Boero M - Search Results

1

Exciton diffusion in poly(3-hexylthiophene) by first-principles molecular dynamics.

Diarra CO, Boero M, Steveler E, Heiser T, Martin E. Diarra CO, et al. Among authors: boero m. Phys Chem Chem Phys. 2023 Jun 7;25(22):15539-15546. doi: 10.1039/d3cp00533j. Phys Chem Chem Phys. 2023. PMID: 37252726

2

Ab initio simulations of photoinduced interconversions of oxygen deficient centers in amorphous silica.

Donadio D, Bernasconi M, Boero M. Donadio D, et al. Among authors: boero m. Phys Rev Lett. 2001 Nov 5;87(19):195504. doi: 10.1103/PhysRevLett.87.195504. Epub 2001 Oct 18. Phys Rev Lett. 2001. PMID: 11690422

3

Double-Metal-Ion/Single-Metal-Ion Mechanisms of the Cleavage Reaction of Ribozymes: First-Principles Molecular Dynamics Simulations of a Fully Hydrated Model System.

Boero M, Tateno M, Terakura K, Oshiyama A. Boero M, et al. J Chem Theory Comput. 2005 Sep;1(5):925-34. doi: 10.1021/ct050066q. J Chem Theory Comput. 2005. PMID: 26641908

4

Charge localization in DNA fibers.

Gervasio FL, Laio A, Parrinello M, Boero M. Gervasio FL, et al. Among authors: boero m. Phys Rev Lett. 2005 Apr 22;94(15):158103. doi: 10.1103/PhysRevLett.94.158103. Epub 2005 Apr 21. Phys Rev Lett. 2005. PMID: 15904193 Free article.

5

Ab initio simulation of phase transitions and dissociation of H2S at high pressure.

Rousseau R, Boero M, Bernasconi M, Parrinello M, Terakura K. Rousseau R, et al. Among authors: boero m. Phys Rev Lett. 2000 Aug 7;85(6):1254-7. doi: 10.1103/PhysRevLett.85.1254. Phys Rev Lett. 2000. PMID: 10991525

6

Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase.

Rojas-Cervellera V, Ardèvol A, Boero M, Planas A, Rovira C. Rojas-Cervellera V, et al. Among authors: boero m. Chemistry. 2013 Oct 11;19(42):14018-23. doi: 10.1002/chem.201302898. Epub 2013 Sep 17. Chemistry. 2013. PMID: 24108590

7

A mechanism of adsorption of beta-nicotinamide adenine dinucleotide on graphene sheets: experiment and theory.

Pumera M, Scipioni R, Iwai H, Ohno T, Miyahara Y, Boero M. Pumera M, et al. Among authors: boero m. Chemistry. 2009 Oct 19;15(41):10851-6. doi: 10.1002/chem.200900399. Chemistry. 2009. PMID: 19746361

8

Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into epsilon-caprolactam in supercritical water.

Boero M, Ikeshoji T, Liew CC, Terakura K, Parrinello M. Boero M, et al. J Am Chem Soc. 2004 May 26;126(20):6280-6. doi: 10.1021/ja049363f. J Am Chem Soc. 2004. PMID: 15149225

9

Possible mechanism of proton transfer through peptide groups in the H-pathway of the bovine cytochrome c oxidase.

Kamiya K, Boero M, Tateno M, Shiraishi K, Oshiyama A. Kamiya K, et al. Among authors: boero m. J Am Chem Soc. 2007 Aug 8;129(31):9663-73. doi: 10.1021/ja070464y. Epub 2007 Jul 18. J Am Chem Soc. 2007. PMID: 17636907

10

Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study.

Boero M, Terakura K, Ikeshoji T, Liew CC, Parrinello M. Boero M, et al. Phys Rev Lett. 2000 Oct 9;85(15):3245-8. doi: 10.1103/PhysRevLett.85.3245. Phys Rev Lett. 2000. PMID: 11019312

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