Quantum mechanical methods applied to excitation energy transfer: a comparative analysis on excitation energies and electronic couplings von Muñoz-Losa, A, Curutchet, C, Fdez Galván, I, Mennucci, B

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Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein Chromophore von García-Prieto, F. Fernández, Aguilar, M. A, Galván, I. Fdez, Muñoz-Losa, A, Olivares del Valle, F. J, Sánchez, M. L, Martín, M. E

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A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation von Galván, I. Fdez, Martín, M. E., Aguilar, M. A.

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Comparison of three effective Hamiltonian models of increasing complexity: Triazene in water as a test case von Fdez. Galván, I., Martín, M. E., Aguilar, M. A., Ruiz-López, M. F.

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A theoretical study of solvent effects on the 1(n-->pi) electron transition in acrolein von Martín, M E, Muñoz Losa, Aurora, Fdez-Galván, I, Aguilar, M A

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Theoretical Calculation of the Stark Component of the Solute−Solvent Interaction Energy. Validity of the Mean Field Approximation in the Study of Liquids and Solutions von Sánchez, M. L, Martín, M. E, Fdez. Galván, I, Olivares del Valle, F. J, Aguilar, M. A

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Theoretical Study of the 1,3-Hydrogen Shift of Triazene in Water von Fdez. Galván, I, Aguilar, M. A, Ruiz-López, M. F

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Theoretical Study of Liquid Hydrogen Fluoride. Application of the Averaged Solvent Electrostatic Potential/Molecular Dynamics Method von Muñoz-Losa, A, Fdez.-Galván, I, Martín, M. E, Aguilar, M. A

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Geometry optimization of molecules in solution: Joint use of the mean field approximation and the free-energy gradient method von Galván, I. Fdez, Sánchez, M. L., Martín, M. E., Olivares del Valle, F. J., Aguilar, M. A.

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ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation von Galván, I.Fdez, Sánchez, M.L, Martı́n, M.E, Olivares del Valle, F.J, Aguilar, M.A

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Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes von Slanina, Tomáš, Ayub, Rabia, Toldo, Josene, Sundell, Johan, Rabten, Wangchuk, Nicaso, Marco, Alabugin, Igor, Fdez. Galván, Ignacio, Gupta, Arvind K, Lindh, Roland, Orthaber, Andreas, Lewis, Richard J, Grönberg, Gunnar, Bergman, Joakim, Ottosson, Henrik

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An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution von Fdez. Galván, I., Olivares del Valle, F.J., Martín, M.E., Aguilar, M.A.

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Quantum mechanical methods applied to excitation energy transfer:A comparative analysis on excitation energiesand electronic couplings von Muñoz-Losa, A., Curutchet, C., Galván, I. Fdez, Mennucci, B.

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An averaged solvent electrostatic potential/molecular dynamics study of the influence of the electron correlation on the properties of liquid hydrogen fluoride von Muñoz Losa, A., Fdez. Galván, I., Martı́n, M.E., Aguilar, M.A.

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The Enamine Intermediate May Not Be Universal to Thiamine Catalysis von Amara, Patricia, Fdez. Galván, Ignacio, Fontecilla-Camps, Juan C., Field, Martin J.

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Chemi- and Bioluminescence of Cyclic Peroxides von Vacher, Morgane, Fdez. Galván, Ignacio, Ding, Bo-Wen, Schramm, Stefan, Berraud-Pache, Romain, Naumov, Panče, Ferré, Nicolas, Liu, Ya-Jun, Navizet, Isabelle, Roca-Sanjuán, Daniel, Baader, Wilhelm J, Lindh, Roland

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Modern quantum chemistry with [Open]Molcas von Aquilante, Francesco, Autschbach, Jochen, Baiardi, Alberto, Battaglia, Stefano, Borin, Veniamin A., Chibotaru, Liviu F., Conti, Irene, De Vico, Luca, Delcey, Mickaël, Fdez. Galván, Ignacio, Ferré, Nicolas, Freitag, Leon, Garavelli, Marco, Gong, Xuejun, Knecht, Stefan, Larsson, Ernst D., Lindh, Roland, Lundberg, Marcus, Malmqvist, Per Åke, Nenov, Artur, Norell, Jesper, Odelius, Michael, Olivucci, Massimo, Pedersen, Thomas B., Pedraza-González, Laura, Phung, Quan M., Pierloot, Kristine, Reiher, Markus, Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Seijo, Luis, Sen, Saumik, Sergentu, Dumitru-Claudiu, Stein, Christopher J., Ungur, Liviu, Vacher, Morgane, Valentini, Alessio, Veryazov, Valera

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Regularized CASPT2: an Intruder-State-Free Approach von Battaglia, Stefano, Fransén, Lina, Fdez. Galván, Ignacio, Lindh, Roland

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Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization von Fdez. Galván, Ignacio, Lindh, Roland

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Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Con... von Fdez. Galván, Ignacio, Delcey, Mickaël G, Pedersen, Thomas Bondo, Aquilante, Francesco, Lindh, Roland

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