Galván, Ignacio Fdez: search on Z-Library

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1

S 0 → S 3 transition in recombination products of photodissociated dihalomethanes

Fdez. Galván, Ignacio, Xiao, Hong-Yan, Navizet, Isabelle, Liu, Ya-Jun, Lindh, Roland

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 277 KB

english, 2014

2

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K., Chibotaru, Liviu F., Delcey, Mickaël G., De Vico, Luca, Fdez. Galván, Ignacio, Ferré, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Gar

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 3.20 MB

english, 2016

3

[Advances in Quantum Chemistry] Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods Volume 59 || Use of the Average Solvent Potential Approach in the Study of Solvent Effects

Galván, Ignacio Fdez.

Year:

2010

Language:

english

File:

PDF, 1.39 MB

english, 2010

4

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

Roca-Sanjuán, Daniel, Galván, Ignacio Fdez, Giussani, Angelo, Lindh, Roland

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

5

How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry

Häse, Florian, Fdez. Galván, Ignacio, Aspuru Guzik, Alan, Lindh, Roland, Vacher, Morgane

Journal:

Chemical Science

Year:

2019

Language:

english

File:

PDF, 3.74 MB

english, 2019

6

The Enamine Intermediate May Not Be Universal to Thiamine Catalysis

Patricia Amara, Ignacio Fdez. Galván, Juan C. Fontecilla-Camps, Martin J. Field

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 483 KB

english, 2007

7

An ASEP/MD study of liquid chloroform

M. Elena Martín, Aurora Muñoz Losa, Ignacio Fdez. Galván, Manuel A. Aguilar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 152 KB

english, 2006

8

The Enamine Intermediate May Not Be Universal to Thiamine Catalysis

Patricia Amara, Ignacio Fdez. Galván, Juan C. Fontecilla-Camps, Martin J. Field

Journal:

Angewandte Chemie

Year:

2008

File:

PDF, 200 KB

2008

9

Theoretical Study of the Preferential Solvation Effect on the Solvatochromic Shifts of para -Nitroaniline

Frutos-Puerto, Samuel, Aguilar, Manuel A., Fdez. Galván, Ignacio

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 349 KB

english, 2013

10

Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones

Augusto, Felipe A., Francés-Monerris, Antonio, Fdez. Galván, Ignacio, Roca-Sanjuán, Daniel, Bastos, Erick L., Baader, Wilhelm J., Lindh, Roland

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

11

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

Barata-Morgado, Rute, Sánchez, M. Luz, Fdez. Galván, Ignacio, Corchado, José C., Martín, M. Elena, Muñoz-Losa, Aurora, Aguilar, Manuel A.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2013

Language:

english

File:

PDF, 550 KB

english, 2013

12

Theoretical study of the role of solvent Stark effect in electron transitions

M. Elena Martín, M. Luz Sánchez, José C. Corchado, Aurora Muñoz-Losa, Ignacio Fdez. Galván, Francisco J. Olivares del Valle, Manuel A. Aguilar

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 427 KB

english, 2011

13

Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

Francés-Monerris, Antonio, Fdez. Galván, Ignacio, Lindh, Roland, Roca-Sanjuán, Daniel

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2017

Language:

english

File:

PDF, 806 KB

english, 2017

14

The Enamine Intermediate May Not Be Universal to Thiamine Catalysis

Patricia Amara, Ignacio Fdez. Galván, Juan C. Fontecilla-Camps, Martin J. Field

Journal:

Angewandte Chemie International Edition

Year:

2008

File:

PDF, 200 KB

2008

15

Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method

Aurora Muñoz Losa, M. Elena Martín, Ignacio Fdez. Galván, Manuel A. Aguilar

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 193 KB

english, 2007

16

Optomechanical Control of Quantum Yield in Trans - Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

Valentini, Alessio, Rivero, Daniel, Zapata, Felipe, García-Iriepa, Cristina, Marazzi, Marco, Palmeiro, Raúl, Fdez. Galván, Ignacio, Sampedro, Diego, Olivucci, Massimo, Frutos, Luis Manuel

Journal:

Angewandte Chemie

Year:

2017

Language:

english

File:

PDF, 1.58 MB

english, 2017

17

Framework-based design of a new all-purpose molecular simulation application: The Adun simulator

Michael A. Johnston, Ignacio Fdez. Galván, Jordi Villà-Freixa

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

18

A QM/MM study of proton transport pathways in a [NiFe] hydrogenase

Ignacio Fdez. Galván, Anne Volbeda, Juan C. Fontecilla-Camps, Martin J. Field

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2008

Language:

english

File:

PDF, 381 KB

english, 2008

19

On the absorption properties of the excited states of DMABN

Ignacio Fdez. Galván, M. Elena Martín, Manuel A. Aguilar

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 184 KB

english, 2010

20

Solvent Effects on the Low-Lying Excited States of a Model of Retinal

Muñoz Losa, Aurora, Fdez. Galván, Ignacio, Martín, M. Elena, Aguilar, Manuel A.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 146 KB

english, 2006

21

Dual Fluorescence of Fluorazene in Solution: A Computational Study

Fdez. Galván, Ignacio, Martín, M. Elena, Muñoz-Losa, Aurora, Aguilar, Manuel A.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.07 MB

english, 2011

22

Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation

Stenrup, Michael, Lindh, Roland, Fdez. Galván, Ignacio

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 649 KB

english, 2015

23

Dynamical Insights into the Decomposition of 1,2-Dioxetane

Vacher, Morgane, Brakestad, Anders, Karlsson, Hans O., Fdez. Galván, Ignacio, Lindh, Roland

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 4.82 MB

english, 2017

24

Theoretical Study of Solvent Effects on the Ground and Low-Lying Excited Free Energy Surfaces of a Push–Pull Substituted Azobenzene

Corchado, Jose C., Sánchez, M. Luz, Fdez. Galván, Ignacio, Martín, M. Elena, Muñoz-Losa, Aurora, Barata-Morgado, Rute, Aguilar, Manuel A.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 4.16 MB

english, 2014

25

Chemi- and Bioluminescence of Cyclic Peroxides

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., L

Journal:

Chemical Reviews

Year:

2018

Language:

english

File:

PDF, 6.24 MB

english, 2018

26

Solvent Effects on the Absorption Spectra of the para -Coumaric Acid Chromophore in Its Different Protonation Forms

García-Prieto, Francisco F., Galván, Ignacio Fdez., Muñoz-Losa, Aurora, Aguilar, Manuel A., Martín, M. Elena

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.86 MB

english, 2013

27

Molecular and Electronic Structure of Re 2 Br 4 (PMe 3 ) 4

Johnstone, Erik V., Poineau, Frederic, Todorova, Tanya K., Forster, Paul M., Sørensen, Lasse K., Fdez. Galván, Ignacio, Lindh, Roland, Czerwinski, Kenneth R., Sattelberger, Alfred P.

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 1.45 MB

english, 2016

28

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

Aquilante, Francesco, Delcey, Mickaël G., Pedersen, Thomas Bondo, Fdez. Galván, Ignacio, Lindh, Roland

Journal:

Molecular Physics

Year:

2017

Language:

english

File:

PDF, 928 KB

english, 2017

29

Solvent Effects on the Radiative and Nonradiative Decay of a Model of the Rhodopsin Chromophore

Muñoz-Losa, Aurora, Martín, M. Elena, Galván, Ignacio Fdez., Sánchez, M. Luz, Aguilar, Manuel A.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

30

A combined theoretical and experimental study on the mechanism of spiro-adamantyl-1,2-dioxetanone decomposition

Farahani, Pooria, Oliveira, Marcelo A., Galván, Ignacio Fdez., Baader, Wilhelm J.

Journal:

Year:

2017

Language:

english

File:

PDF, 772 KB

english, 2017

31

Solvent Effects on Internal Conversions and Intersystem Crossings: The Radiationless De-Excitation of Acrolein in Water

Muñoz Losa, Aurora, Fdez. Galván, Ignacio, Sánchez, M. Luz, Martín, M. Elena, Aguilar, Manuel A.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 130 KB

english, 2008

32

Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

Ugandi, Mihkel, Fdez. Galván, Ignacio, Widmark, Per-Olof, Lindh, Roland

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 1003 KB

english, 2018

33

A new QM/MM method oriented to the study of ionic liquids

Sánchez, M. Luz, Corchado, José C., Martín, M. Elena, Galván, Ignacio Fdez., Barata-Morgado, Rute, Aguilar, Manuel A.

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 647 KB

english, 2015

34

Chemiexcitation without the peroxide bond? Replacing oxygen with other heteroatoms.

Fdez. Galván, Ignacio, Gustafsson, Hannes, Vacher, Morgane

Journal:

Year:

2018

Language:

english

File:

PDF, 4.11 MB

english, 2018

35

Reviews and Notices of Books.

Roca-Sanjuán, Daniel, Galván, Ignacio Fdez, Giussani, Angelo, Lindh, Roland

Journal:

Year:

1876

Language:

english

File:

PDF, 375 KB

english, 1876

36

Optomechanical Control of Quantum Yield in Trans - Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

Valentini, Alessio, Rivero, Daniel, Zapata, Felipe, García-Iriepa, Cristina, Marazzi, Marco, Palmeiro, Raúl, Fdez. Galván, Ignacio, Sampedro, Diego, Olivucci, Massimo, Frutos, Luis Manuel

Journal:

Angewandte Chemie International Edition

Year:

2017

Language:

english

File:

PDF, 1.65 MB

english, 2017

37

Improving the efficiency of the NEB reaction path finding algorithm

Ignacio Fdez. Galván, Martin J. Field

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 123 KB

english, 2008

38

A CASPT2//CASSCF Study of Vertical and Adiabatic Electron Transitions of Acrolein in Water Solution

Muñoz Losa, Aurora, Fdez. Galván, Ignacio, Aguilar, Manuel A., Martín, M. Elena

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 73 KB

english, 2007

39

QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore

García-Prieto, Francisco F., Muñoz-Losa, Aurora, Fdez. Galván, Ignacio, Sánchez, M. Luz, Aguilar, Manuel A., Martín, M. Elena

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.21 MB

english, 2017

40

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

Vacher, Morgane, Farahani, Pooria, Valentini, Alessio, Frutos, Luis Manuel, Karlsson, Hans O., Fdez. Galván, Ignacio, Lindh, Roland

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 1.11 MB

english, 2017

41

The Enamine Intermediate May Not Be Universal to Thiamine Catalysis

Patricia Amara, Ignacio Fdez. Galván, Juan C. Fontecilla-Camps, Martin J. Field

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 483 KB

english, 2007

42

Simultaneous Solvent and Counterion Effects on the Absorption Properties of a Model of the Rhodopsin Chromophore

Muñoz-Losa, Aurora, Fdez. Galván, Ignacio, Aguilar, Manuel A., Martín, M. Elena

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 767 KB

english, 2013

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