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A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy

artículo científico publicado en 2017

Ab initio vibrational calculations for H2SO4 and H2SO4 x H2O: spectroscopy and the nature of the anharmonic couplings

artículo científico publicado en 2005

Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models

artículo científico publicado en 2020

Absorption spectra of pyruvic acid in water: insights from calculations for small hydrates and comparison to experiment

artículo científico publicado en 2020

Computational studies of atmospherically-relevant chemical reactions in water clusters and on liquid water and ice surfaces

artículo científico publicado en 2015

Conformers of Ubiquitin 6+ for Different Charge Distributions: Atomistic Structures and Ion Mobility Cross Sections

scientific article published on 17 July 2019

Delayed and direct cage exit in photodissociation of Cl2 in solid Ar

artículo científico publicado en 1992

Double Photodetachment of F-·H2O: Experimental and Theoretical Studies of [F·H2O]

scientific article published on 19 November 2018

Dynamics of electronic states and spin-flip for photodissociation of dihalogens in matrices: experiment and semiclassical surface-hopping and quantum model simulations for F2 and ClF in solid Ar.

artículo científico publicado en 2007

Formation of novel rare-gas-containing molecules by molecular photodissociation in clusters.

artículo científico publicado en 2001

Gas phase dynamics, conformational transitions and spectroscopy of charged saccharides: the oxocarbenium ion, protonated anhydrogalactose and protonated methyl galactopyranoside

scientific article published on 01 February 2020

Hydrogenic Stretch Spectroscopy of Glycine-Water Complexes: Anharmonic Ab Initio Classical Separable Potential Calculations

scientific article published on 20 September 2019

Influence of sex on long-term outcomes after percutaneous coronary intervention with the paclitaxel-eluting coronary stent: results of the "TAXUS Woman" analysis

artículo científico publicado en 2010

Integrated experimental and theoretical approach to probe the synergistic effect of ammonia in methanesulfonic acid reactions with small alkylamines

artículo científico publicado en 2020

Ion reactions in atmospherically-relevant clusters: mechanisms, dynamics and spectroscopic signatures

scientific article published on 01 July 2019

Isomer-specific cryogenic ion vibrational spectroscopy of the D2 tagged Cs+(HNO3)(H2O)n=0-2 complexes: ion-driven enhancement of the acidic H-bond to water

artículo científico publicado en 2020

Mechanisms and competition of halide substitution and hydrolysis in reactions of N2O5 with seawater.

artículo científico publicado en 2019

Microscopic Mechanisms of N2O5 Hydrolysis on the Surface of Water Droplets

scientific article published on 30 December 2019

Molecular Dynamics of Photoinduced Reactions of Acrylic Acid: Products, Mechanisms, and Comparison with Experiment

artículo científico publicado en 2018

New experimental and theoretical approach to the heterogeneous hydrolysis of NO2: key role of molecular nitric acid and its complexes

artículo científico publicado en 2006

Photochemical processes induced by vibrational overtone excitations: dynamics simulations for cis-HONO, trans-HONO, HNO3, and HNO3-H2O

scientific article published on 01 April 2006

Photodissociation dynamics of F2 in solid Kr: Theory versus experiment

artículo científico publicado en 1991

Photoionization dynamics of glycine adsorbed on a silicon cluster: "on-the-fly" simulations

artículo científico publicado en 2005

Proton Transfer in Mixed Clusters of Methanesulfonic Acid, Methylamine, and Oxalic Acid: Implications for Atmospheric Particle Formation

artículo científico publicado en 2017

SN2 Reactions of N2O5 with Ions in Water: Microscopic Mechanisms, Intermediates, and Products

artículo científico publicado en 2020

Sex differences in 1-year clinical outcomes after percutaneous coronary intervention with COMBO stents: From the COMBO collaboration

scientific article published on 21 March 2020

Solvation effects on chemical reaction dynamics in clusters: Photodissociation of HI in XeNHI

scientific article published on 01 March 1990

Structures, Stability, and Decomposition Dynamics of the Polynitrogen Molecule N5+B(N3)4- and Its Dimer [N5+]2[B(N3)4-]2

scientific article published on 20 August 2019

Trapping and Structural Characterization of the XNO2·NO3- (X = Cl, Br, I) Exit Channel Complexes in the Water-Mediated X- + N2O5 Reactions with Cryogenic Vibrational Spectroscopy.

artículo científico publicado en 2017

Ultrafast solvent-induced spin-flip and nonadiabatic coupling: ClF in argon solids.

artículo científico publicado en 2002

Vibrational spectroscopy and the development of new force fields for biological molecules

artículo científico publicado en 2003

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