Publications

Controlling Monoterpene Isomerization by Guiding Challenging Carbocation Rearrangement Reactions in Engineered Squalene‑Hopene Cyclases

Julian Ludwig, Christian Curado-Carballada, Stephan C. Hammer, Andreas Schneider, Svenja Diether, Nico Kress, Sergi Ruiz-Barragán, Sílvia Osuna, Bernhard Hauer

Angewandte Chemie International Edition, n/a, pp. e202318913

Deciphering the Properties of Nanoconfined Aqueous Solutions by Vibrational Sum Frequency Generation Spectroscopy

Banshi Das, Sergi Ruiz-Barragan, Dominik Marx

The Journal of Physical Chemistry Letters, vol. 14, 2023, pp. 1208-1213

C–H Bonds as Functional Groups: Simultaneous Generation of Multiple Stereocenters by Enantioselective Hydroxylation at Unactivated Tertiary C–H Bonds

Andrea Palone, Guillem Casadevall, Sergi Ruiz-Barragan, Arnau Call, Sílvia Osuna, Massimo Bietti, Miquel Costas

Journal of the American Chemical Society, vol. 145, 2023, pp. 15742-15753

Anisotropic pressure effects on nanoconfined water within narrow graphene slit pores

Sergi Ruiz-Barragan, Harald Forbert, Dominik Marx

Phys. Chem. Chem. Phys., vol. 25(41), The Royal Society of Chemistry, 2023, pp. 28119-28129

Nanoconfinement effects on water in narrow graphene-based slit pores as revealed by THz spectroscopy

Sergi Ruiz-Barragan, Federico Sebastiani, Philipp Schienbein, Jijo Abraham, Gerhard Schwaab, Rahul R. Nair, Martina Havenith, Dominik Marx

Phys. Chem. Chem. Phys., vol. 24(40), The Royal Society of Chemistry, 2022, pp. 24734-24747

Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions

Tomomi Kondo, Takehiko Sasaki, Sergi Ruiz-Barragan, Jordi Ribas-Ariño, Motoyuki Shiga

Journal of Computational Chemistry, vol. 42, 2021, pp. 156-165

Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores

Sergi Ruiz-Barragan, Daniel Muñoz-Santiburcio, Saskia Körning, Dominik Marx

Phys. Chem. Chem. Phys., vol. 22(19), The Royal Society of Chemistry, 2020, pp. 10833-10837

Nanoconfined Water within Graphene Slit Pores Adopts Distinct Confinement-Dependent Regimes

Sergi Ruiz-Barragan, Daniel Muñoz-Santiburcio, Dominik Marx

The Journal of Physical Chemistry Letters, vol. 10, 2019, pp. 329-334

A screened automated structural search with semiempirical methods

Yukihiro Ota, Sergi Ruiz-Barragan, Masahiko Machida, Motoyuki Shiga

Chemical Physics Letters, vol. 648, 2016, pp. 119-123

Restricted access to a conical intersection to explain aggregation induced emission in dimethyl tetraphenylsilole

Xing-Liang Peng, Sergi Ruiz-Barragan, Ze-Sheng Li, Quan-Song Li, Lluís Blancafort

J. Mater. Chem. C, vol. 4(14), The Royal Society of Chemistry, 2016, pp. 2802-2810

On the hierarchical parallelization of ab initio simulations

Sergi Ruiz-Barragan, Kazuya Ishimura, Motoyuki Shiga

Chemical Physics Letters, vol. 646, 2016, pp. 130-135

The reaction mechanism of polyalcohol dehydration in hot pressurized water

Sergi Ruiz-Barragan, Jordi Ribas Ariño, Motoyuki Shiga

Phys. Chem. Chem. Phys., vol. 18(47), The Royal Society of Chemistry, 2016, pp. 32438-32447

The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine

Maria A. Trachsel, Timo Wiedmer, Susan Blaser, Hans-Martin Frey, Quansong Li, Sergi Ruiz-Barragan, Lluís Blancafort, Samuel Leutwyler

The Journal of Chemical Physics, vol. 145, 2016 Oct, p. 134307

Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations

Sergi Ruiz-Barragan, Keiji Morokuma, Lluís Blancafort

Journal of Chemical Theory and Computation, vol. 11, 2015, pp. 1585-1594

Photophysics of fulvene under the non-resonant stark effect. Shaping the conical intersection seam

Sergi Ruiz-Barragan, Lluís Blancafort

Faraday Discuss., vol. 163(0), The Royal Society of Chemistry, 2013, pp. 497-512

Conical Intersection Optimization Based on a Double Newton–Raphson Algorithm Using Composed Steps

Sergi Ruiz-Barragan, Michael A. Robb, Lluís Blancafort

Journal of Chemical Theory and Computation, vol. 9, 2013, pp. 1433-1442