Femtosecond proton transfer in urea solutions probed by X-ray spectroscopy
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Giuseppe Di Fazio | T. Balciunas | J. Wolf | R. Santra | G. Gaulier | L. Inhester | H. Wörner | Z. Yin | A. Djorović | Yi-Ping Chang | Y. Shakya
[1] T. Balciunas,et al. Temperature measurements of liquid flat jets in vacuum , 2021, Structural dynamics.
[2] R. Santra,et al. Ultrafast time-resolved x-ray absorption spectroscopy of ionized urea and its dimer through ab initio nonadiabatic dynamics , 2021, Structural dynamics.
[3] H. Wörner,et al. Decoherence and Revival in Attosecond Charge Migration Driven by Non-adiabatic Dynamics , 2021, 2021 Conference on Lasers and Electro-Optics (CLEO).
[4] S. Leone,et al. X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation , 2021, Nature Communications.
[5] M. Schuurman,et al. Sub-7-femtosecond conical-intersection dynamics probed at the carbon K-edge , 2021, Science.
[6] S. Leone,et al. Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy. , 2020, The journal of physical chemistry. A.
[7] F. Fernández,et al. Prebiotic Origin of Pre‐RNA Building Blocks in a Urea “Warm Little Pond” Scenario , 2020, Chembiochem : a European journal of chemical biology.
[8] Michael W. Schmidt,et al. Recent developments in the general atomic and molecular electronic structure system. , 2020, The Journal of chemical physics.
[9] T. Balciunas,et al. Femtosecond Soft-X-ray Absorption Spectroscopy of Liquids with a Water-Window High-Harmonic Source , 2020, The journal of physical chemistry letters.
[10] Pengju Zhang,et al. The Ionization Energy of Liquid Water Revisited. , 2020, The journal of physical chemistry letters.
[11] W. Schlotter,et al. Observation of the fastest chemical processes in the radiolysis of water , 2020, Science.
[12] A. LaForge,et al. Real-time observation of water radiolysis and hydrated electron formation induced by extreme-ultraviolet pulses , 2020, Science Advances.
[13] R. Santra,et al. Hole dynamics in a photovoltaic donor-acceptor couple revealed by simulated time-resolved X-ray absorption spectroscopy , 2019, Structural dynamics.
[14] Stephen R. Leone,et al. Direct mapping of curve-crossing dynamics in IBr by attosecond transient absorption spectroscopy , 2019, Science.
[15] S. Eisebitt,et al. Soft X-ray Absorption Spectroscopy of Aqueous Solutions Using a Table-Top Femtosecond Soft X-ray Source. , 2018, The journal of physical chemistry letters.
[16] T. Luu,et al. Extreme–ultraviolet high–harmonic generation in liquids , 2018, Nature Communications.
[17] Stephen R. Leone,et al. Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction , 2017, Science.
[18] Jean-Pierre Wolf,et al. Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source , 2017, Science.
[19] A. Bande,et al. Analysis of the Electronic Structure of Aqueous Urea and Its Derivatives: A Systematic Soft X-Ray-TD-DFT Approach. , 2016, Chemistry.
[20] Morgane Vacher,et al. Electronic control of initial nuclear dynamics adjacent to a conical intersection. , 2015, The journal of physical chemistry. A.
[21] R. Santra,et al. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity , 2015, Structural dynamics.
[22] Qiming Sun,et al. Libcint: An efficient general integral library for Gaussian basis functions , 2014, J. Comput. Chem..
[23] A. Krylov,et al. Proton transfer in nucleobases is mediated by water. , 2013, The journal of physical chemistry. A.
[24] Anna I Krylov,et al. Ionization of dimethyluracil dimers leads to facile proton transfer in the absence of hydrogen bonds. , 2012, Nature chemistry.
[25] J. VandeVondele,et al. Chasing charge localization and chemical reactivity following photoionization in liquid water. , 2011, The Journal of chemical physics.
[26] Andreas P. Eichenberger,et al. Definition and testing of the GROMOS force-field versions 54A7 and 54B7 , 2011, European Biophysics Journal.
[27] R. Santra. Concepts in x-ray physics , 2009 .
[28] O. Björneholm,et al. Electronic rearrangement upon the hydrolyzation of aqueous formaldehyde studied by core-electron spectroscopies. , 2008, Journal of Physical Chemistry B.
[29] Carsten Kutzner,et al. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. , 2008, Journal of chemical theory and computation.
[30] Martin C. Stumpe,et al. Aqueous urea solutions: structure, energetics, and urea aggregation. , 2007, The journal of physical chemistry. B.
[31] M. Parrinello,et al. Canonical sampling through velocity rescaling. , 2007, The Journal of chemical physics.
[32] P. Piecuch,et al. Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods. , 2006, The Journal of chemical physics.
[33] P. Piecuch,et al. Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt. , 2005, The Journal of chemical physics.
[34] I. Hertel,et al. Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation , 2004 .
[35] K. Morokuma,et al. ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition , 1996 .
[36] Jerzy Leszczynski,et al. Spontaneous DNA Mutations Induced by Proton Transfer in the Guanine·Cytosine Base Pairs: An Energetic Perspective , 1996 .
[37] E. Stahlberg,et al. Chemical Structure of Urea in Water , 1995 .
[38] A. Hitchcock,et al. Analysis of polyurethanes using core excitation spectroscopy. Part II: Inner shell spectra of ether, urea and carbamate model compounds , 1995 .
[39] S. Hammes-Schiffer,et al. Proton transfer in solution: Molecular dynamics with quantum transitions , 1994 .
[40] J. Tully. Molecular dynamics with electronic transitions , 1990 .
[41] T. Straatsma,et al. THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .
[42] Timothy Clark,et al. Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F , 1983 .
[43] S. McGlynn,et al. Photoelectron spectroscopy of carbonyls. Ureas, uracils, and thymine 1,2. , 1976, Journal of the American Chemical Society.
[44] J. Pople,et al. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .
[45] H. Urey,et al. Organic compound synthesis on the primitive earth. , 1959, Science.
[46] Lorna J. Smith,et al. Computer Simulation of Urea−Water Mixtures: A Test of Force Field Parameters for Use in Biomolecular Simulation , 2004 .
[47] D. Chandler,et al. Hydrogen-bond kinetics in liquid water , 1996, Nature.