An algorithm to Locate Optimal Bond Breaking Points on a Potential Energy Surface for Applications in Mechanochemistry and Catalysis J. M. Bofill, J. Ribas-Ariño, S. P. García, W. Quapp. J. Chem. Phys., 147 (2017) 152710. Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems C. Sousa, A. Domingo, C. de […]

Nonadiabatic Renner-Teller quantum Dynamics of OH(X2P) + H+ reactive collisions P. Gamallo, S. Akpinar, P. Defazio, C. Petrongolo.Phys. Chem. Chem. Phys., 19 (2017) 4454. wave packet density at three physical times over the ground potential energy surface X1A’’ (red)and first excited A1A’ (blue) at J = 10, p = + and K0 = 0.   […]

Vibrational energy relaxation dynamics of diatomic molecules inside superfluid helium nanodroplets. The case of the I2 molecule A. Vilà, M. Paniagua, M. González.Phys. Chem. Chem. Phys. doi: 10.1039/c7cp05694j Time evolution of the vibrational populations for the initial excitation of the I2 molecule to v=3.   The vibrational energy relaxation (VER) of a X2 molecule in […]

The Atmospheric Oxidation of HONO by OH, Cl, and ClO Radicals J. M. Anglada, A. Solé.J. Phys. Chem. A 121 (2017) 9698. The atmospheric oxidation of nitrous acid by hydroxyl radical, chlorine atom and chlorine monoxide radical was investigated with high-level theoretical methods. Nitrous acid has two conformers (cis and trans) and we found a […]

Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling M. Mondelo-Martell, F. Huarte-Larrañaga, U. Manthe.J. Chem. Phys., 147 (2017) 084103. Diffusion rates for H2 in a (8,0) carbon nanotube computed with TST (dotted line) andflux correlation functions (solid line).   We study the diffusion of H2 in a narrow (8,0) […]

The role of Li+ ions in the gas phase dehydrohalogenation and dehydrationreactions of i-C3H7Br and i-C3H7OH molecules studied by radiofrequency-guided ion beam techniques and ab initio methods E. López, J. M. Lucas, J. de Andrés, M. Albertí, J. M. Bofill, A. Aguilar.J. Chem. Phys., 146 (2017) 134301. Schematic profile of the zero point energies of […]

Effects of Fullerene on lipid bilayers displaying different liquid ordering: a coarsegrained molecular dynamics study J. Sastre, I. Mannelli, R. Reigada.Biochim. Biophys. Acta – General Subjects, 1861 (2017) 2872.   Our simulations show that segregating lipid membranes accumulate fullerene molecules in liquid-disordereddomains. This behavior may have important consequences on the activity of biological membranes and […]

Ionization and Conformational Equilibria of Citric Acid: Delocalized Proton Binding in Solution S. Madurga, M. Nedyalkova, F. Mas, J. L. Garcés.J. Phys. Chem. A, 121 (2017) 5894. Calculation of localized and delocalized hydrogen bonds in the citric acid molecule.   The microspeciation of citric acid is studied by analyzing NMR titration data using ab initio […]

A Front-Face ‘SNi synthase’ engineered from a retaining ‘double-SN2’ hydrolase J. Iglesias-Fernández, S. M. Hancock, S. S. Lee, M. Khan, J. Kirkpatrick, N. J. Oldham, K. McAuley, A. Fordham-Skelton, C. Rovira, B. G. Davis.Nat. Chem. Biol., 13 (2017) 874. Close view of the active site of the modified enzyme (Sulfolobus solfataricus β-glycosidase, SSβG) showing the […]

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication T. A. Hamlin, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt.Phys. Chem. Chem. Phys., 19 (2017) 16969. We have computationally analyzed a comprehensive series of Watson–Crick and mismatched B-DNA base pairs, in the gas phase and in several solvents, including toluene, chloroform, ammonia, […]