M. Moreno

发表

A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein

J. M. Lluch, Carlos Randino, Marc Nadal-Ferret, 2013, Theoretical Chemistry Accounts.

Photoinduced proton transfer from the green fluorescent protein chromophore to a water molecule: analysis of the transfer coordinate

José M. Lluch, Oriol Vendrell, Miquel Moreno, 2004 .

Bidirectional redox molecular switches: electron-induced cyclization and cycloreversion processes in metacyclophanes.

M. Moreno, G. Guirado, I. Gallardo, 2012, Chemistry.

The mechanism of the methylene addition to ethylene

J. Bertrán, J. M. Lluch, M. Moreno, 1984 .

Ab initio study on the effect of attaching a hydrogen molecule to the (H5O2)+ ion cluster

J. M. Lluch, M. Moreno, E. Bosch, 1992 .

Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation

J. Hernando, P. Gorostiza, J. M. Lluch, 2019, Nature Communications.

Tunnelling paths for proton transfer reactions in solution. A discussion over a simplified model

J. M. Lluch, Ricard Gelabert, M. Moreno, 1996 .

Effect of deuteration on the fluorescence excitation spectrum of tropolone: a theoretical study

J. M. Lluch, M. Moreno, Juan J. Paz, 1999 .

A theoretical study of the isotope effects on the fluorescence excitation spectrum of 5-aminotropolone

J. M. Lluch, M. Moreno, Juan J. Paz, 1998 .

The use of optimized tunneling paths within a model based on classical trajectories

J. M. Lluch, M. Moreno, E. Bosch, 1992 .

Shape-Persistent Phenylene-Ethynylene Macrocycles Spectroscopy and Dynamics: From Molecules to the Hydrogen-Bonded Organic Framework Material

M. Moreno, A. Douhal, Ichiro Hisaki, 2020 .

A theoretical study of the ground and first excited singlet state proton transfer reaction in isolated 7-azaindole–water complexes

J. M. Lluch, M. Moreno, Ricard Casadesús, 2003 .

A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines

J. M. Lluch, M. Moreno, L. Torres, 2001 .

A DVR analysis of some vibrational modes in the elongated dihydrogen complex [Ru(η2-H2)(C5H5)(H2PCH2PH2)]+

J. M. Lluch, Ricard Gelabert, M. Moreno, 1999 .

Fast hydrogen elimination from the [Ru(PH3)3(CO)(H)2] and [Ru(PH3)4(H)2] complexes in the first singlet excited states: a diabatic quantum dynamics study.

J. M. Lluch, M. Moreno, O. Vendrell, 2004, The Journal of chemical physics.

Determination of the temperature dependence of the H-D spin-spin coupling constant and the isotope effect on the proton chemical shift for the compressed dihydride complex [CpIr(P-P)H2]2+.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2005, Journal of the American Chemical Society.

Synthesis and properties of compressed dihydride complexes of iridium: theoretical and spectroscopic investigations.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2004, Journal of the American Chemical Society.

On the Computational Design of Azobenzene-Based Multi-State Photoswitches

J. M. Lluch, Ricard Gelabert, M. Moreno, 2022, International journal of molecular sciences.

Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2019, Physical chemistry chemical physics : PCCP.

Photoinduced Proton Transfer and Rotational Motion of 1-Hydroxy-2-acetonaphthone in the S1 State: A Theoretical Insight into Its Photophysics

J. M. Lluch, M. Moreno, A. Douhal, 2000 .

The Quest for Photoswitches Activated by Near-Infrared Light: A Theoretical Study of the Photochemistry of BF2 -Coordinated Azo Derivatives.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Intramolecular hydrogen bonding in primary hydroxyl of thymine 1-(1-Deoxy-β-D-Psicofuranosyl) nucleoside

J. M. Lluch, M. Moreno, A. Grouiller, 1994 .

The Reactivity Of singlet carbenes. An ab initio study

J. Bertrán, J. M. Lluch, M. Moreno, 1985 .

Reply to “Comment on ‘Photoinduced Proton Transfer and Rotational Motion of 1-Hydroxy-2-acetonaphthone in the S1 State: A Theoretical Insight into Its Photophysics' ” (J. Phys. Chem. A 2000, 104, 8424)

M. Moreno, A. Douhal, J. A. Organero, 2001 .

Ground and Excited State Hydrogen Atom Transfer Reactions and Cyclization of 2-Acetylbenzoic Acid

J. M. Lluch, M. Moreno, A. Douhal, 2004 .

Synthesis and Spectroscopic Properties of Dihydrogen Isocyanide Niobocene [Nb(η5-C5H4SiMe3)2(η2-H2)(CNR)]+ Complexes. Experimental and Theoretical Study of the Blocked Rotation of a Coordinated Dihydrogen

J. M. Lluch, S. García-Yuste, A. Otero, 1997 .

Experimental and theoretical insights into the influence of electronic density on proton-transfer reactions.

M. Moreno, A. Douhal, F. Sánchez, 2018, Physical chemistry chemical physics : PCCP.

From 4-nitrotoluene and 4,4′-dinitrobibenzyl to E-4,4′-dinitrostilbene: an electrochemical approach

M. Moreno, G. Guirado, I. Gallardo, 2018 .

Theoretical, dynamic, and structural studies of the phenyl rotation in bispentafluorophenyl palladium complexes with scorpion-type ligands

M. Moreno, Ana M. Rodríguez, B. Manzano, 2005 .

Structure and Dynamics of [Nb(η5-C5H4SiMe3)2(η2-H2BR2)] (R2 = O2C6H4, C8H14, H2) Complexes. A Combined Experimental and Theoretical Study

S. García-Yuste, J. Fernández-Baeza, A. Otero, 2000 .

Experimental and Computational Evidence for the Participation of Nonclassical Dihydrogen Species in Proton Transfer Processes on Ru–Arene Complexes with Uncoordinated N Centers. Efficient Catalytic Deuterium Labeling of H2 with CD3OD

Miquel Moreno, M. Moreno, B. Manzano, 2012 .

Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2008, The Journal of chemical physics.

Dissociative electron transfer. Ab initio study of the carbon-halogen bond reductive cleavage in methyl and perfluoromethyl halides. Role of the solvent

J. Bertrán, J. Savéant, M. Moreno, 1992 .

Spectroscopy and dynamics of a HOF and its molecular units: remarkable vapor acid sensing

M. Moreno, A. Douhal, Ichiro Hisaki, 2019, Journal of Materials Chemistry C.

Experimental and theoretical evidence of unsupported Ag–Ag interactions in complexes with triazine-based ligands. Subtle effects of the symmetry of the triazine substituents

M. Moreno, Ana M. Rodríguez, B. Manzano, 2013 .

Quantum dynamics study of the excited-state double-proton transfer in 2,2'-bipyridyl-3,3'-diol.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2004, ChemPhysChem.

The photoinduced intramolecular proton transfer in 2-(2′-hydroxyphenyl)-4-methyloxazole embedded in β-cyclodextrin

J. M. Lluch, M. Moreno, Ricard Casadesús, 2002 .

Bipyridyl derivatives as photomemory devices: a comparative electronic-structure study.

J. M. Bofill, J. M. Lluch, Ricard Gelabert, 2010, Chemistry.

QUANTUM MECHANICAL HYDROGEN EXCHANGE COUPLING IN (C5H5)IR(L)H3+ COMPLEXES (L = PH3, CO). A COMBINED AB INITIO/TUNNELING DYNAMICS STUDY

A. Jarid, J. Bertrán, J. M. Lluch, 1995 .

Direct observation of breaking of the intramolecular H-bond, and slowing down of the proton motion and tuning its mechanism in an HBO derivative.

M. Moreno, A. Douhal, M. Liras, 2015, Physical chemistry chemical physics : PCCP.

Modulating the photochemistry of bipyridylic compounds by symmetric substitutions.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Study of the photochemical properties and conical intersections of [2,2'-bipyridyl]-3-amine-3'-ol.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

A comparative study on the photochemistry of two bipyridyl derivatives: [2,2'-bipyridyl]-3,3'-diamine and [2,2'-bipyridyl]-3,3'-diol.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

Quantum Mechanics and Molecular Mechanics Studies of Host-Guest Stabilization and Reactivity in Cyclodextrin Nanocavities

M. Moreno, 2006 .

The Anomalous Isotope Effect for the Addition of Protium and Muonium to Pyrazine. A Theoretical Study

J. M. Lluch, Ricard Gelabert, M. Moreno, 1994 .

On the theoretical reports on 7-azaindole base-pair phototautomerization

J. M. Lluch, M. Moreno, A. Douhal, 2000 .

A combined nuclear dynamics and electronic study of the coupling between the internal rotation of the methyl group and the intramolecular proton transfer in 5-methyltropolone

J. M. Lluch, M. Moreno, O. Vendrell, 2002 .

The reactivity of triplet carbenes: An ab initio study

J. Bertrán, J. M. Lluch, M. Moreno, 1988 .

On the tautomerization reaction 2-pyridone*2-hydroxypyridine: an ab initio study

William H. Miller, Miquel Moreno, W. Miller, 1990 .

On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study

K. Morokuma, J. M. Lluch, M. Moreno, 2006 .

Theoretical study on the excited-state intramolecular proton transfer in the aromatic schiff base salicylidene methylamine: an electronic structure and quantum dynamical approach.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2006, The journal of physical chemistry. A.

A Potential Energy Function for Heterogeneous Proton-Wires. Ground and Photoactive States of the Proton-Wire in the Green Fluorescent Protein.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2008, Journal of chemical theory and computation.

Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches

J. M. Lluch, Ricard Gelabert, M. Moreno, 2022, International journal of molecular sciences.

A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2013, Physical chemistry chemical physics : PCCP.

Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies.

J. M. Lluch, Carlos Randino, Ricard Gelabert, 2011, Physical chemistry chemical physics : PCCP.

Theoretical study of molecular dynamics in model base pairs

V. Guallar, J. M. Lluch, M. Moreno, 1996 .

Canonical variational transition-state comparative study for M+(= Li+, Na+ and K+)+ H2O →[M ·(H2O)]+ association reactions

J. Bertrán, J. M. Lluch, M. Moreno, 1990 .

Comparison between intramolecular proton transfers involving the carboxylate and alkoxide groups

J. Bertrán, J. M. Lluch, M. Moreno, 1990 .

Reactions of singlet and triplet methylene with a C―H bond of ethylene. An ab initio study

J. Bertrán, J. M. Lluch, M. Moreno, 1988 .

The role of coupling in intramolecular proton transfer reactions. The hydrogen oxalate anion as an example

J. M. Lluch, M. Moreno, E. Bosch, 1992 .

Bidimensional tunneling dynamics of malonaldehyde and hydrogenoxalate anion. A comparative study

J. Bertrán, J. M. Lluch, M. Moreno, 1990 .

Theoretical study of the oxidation mechanism of aromatic amines

J. Bertrán, M. Moreno, C. Andrieux, 1991 .

A theoretical insight into the internal H-bond and related rotational motion and proton transfer processes of 1-hydroxy-2-acetonaphthone in the S0 state

J. M. Lluch, M. Moreno, A. Douhal, 2000 .

On the planarity of the tropolone molecule in the A˜1B2 excited state: A time dependent DFT geometry optimisation

J. M. Lluch, M. Moreno, O. Vendrell, 2005 .

On the photoisomerization of 5-hydroxytropolone: An ab initio and nuclear wave function study

J. M. Lluch, M. Moreno, Juan J. Paz, 1997 .

Bidimensional tunneling splitting in the Ã 1B2 and X̃ 1A1 states of tropolone

J. M. Lluch, M. Moreno, Juan J. Paz, 1995 .

On the localization of the electronic excitation in supramolecules built up by equivalent units linked by hydrogen bonds

V. Guallar, J. M. Lluch, M. Moreno, 1998 .

Transient low-barrier hydrogen bond in the photoactive state of green fluorescent protein.

J. M. Lluch, Marc Nadal-Ferret, Ricard Gelabert, 2015, Physical chemistry chemical physics : PCCP.

Fast hydrogen elimination from the [Ru(PH3)3(CO)(H)2] complex in the first singlet excited states. A quantum dynamics study

J. M. Lluch, Ricard Gelabert, M. Moreno, 2003 .

On the electroreduction mechanism of halobenzenes: Part I. A quantum chemical approach

M. Moreno, I. Gallardo, J. Casado, 1987 .

Ab initio study of the NH3 + OH reaction

J. M. Lluch, M. Moreno, X. Giménez, 1992 .

Elongated dihydrogen versus compressed dihydride complexes: the temperature dependence of the H-D spin-spin coupling constant as a criterion to distinguish between them.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2005, Chemistry.

Quantum mechanical phenomena in dihydrogen and polyhydride transition metal systems

J. M. Lluch, M. Moreno, A. Lledós, 2001 .

On the unexpected isotope effect on the exchange coupling constant in partially deuterated transition-metal trihydride complexes

J. M. Lluch, Ricard Gelabert, M. Moreno, 1998 .

Theoretical Computer-Aided Mutagenic Study on the Triple Green Fluorescent Protein Mutant S65T/H148D/Y145F.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

New insights into the structure-spectrum relationship in S65T/H148D and E222Q/H148D green fluorescent protein mutants: a theoretical assessment.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2014, Organic & biomolecular chemistry.

Elongated Dihydrogen Complexes: A Combined Electronic DFT + Nuclear Dynamics Study of the [Ru(H···H)(C5H5)(H2PCH2PH2)]+ Complex

J. M. Lluch, Ricard Gelabert, M. Moreno, 1997 .

Structure and Dynamics of LRh“H4” (L = Cp, Tp) Systems. A Theoretical Study

Ricard Gelabert, M. Moreno, A. Lledós, 1997 .

Theoretical Study of the Hydrogen Exchange Coupling in the Metallocene Trihydride Complexes [(C5H5)2MH3]n+ (M = Mo, W, n = 1; M = Nb, Ta, n = 0)

J. Bertrán, M. Moreno, A. Lledós, 1996 .

Ab initio calculations of the quantum mechanical hydrogen exchange coupling in the [(C5H5)Ir(PH3)H3]+ complex

A. Jarid, J. Bertrán, J. M. Lluch, 1993 .

Theoretical Study of the Effect of Lewis Acids on Dihydrogen Elimination from Niobocene Trihydrides

J. Bertrán, J. M. Lluch, M. Moreno, 1999 .

EFFECT OF THE SPINNING MOTION OF THE DIHYDROGEN LIGAND ON THE PROPERTIES OF AN ELONGATED DIHYDROGEN COMPLEX. A THEORETICAL STUDY OF THE TRANS-OS(H...H )CL(H2PCH2CH2PH2)2+ COMPLEX

J. M. Lluch, Ricard Gelabert, M. Moreno, 1998 .

THEORETICAL STUDY OF THE EFFECT OF A LEWIS ACID ON HYDROGEN EXCHANGE COUPLING IN A TRIHYDRIDE METALLOCENE : THE CP2NBH3.ALH3 SYSTEM

J. Bertrán, J. M. Lluch, M. Moreno, 1998 .

Dihydrogen Formation in a Trihydride Metallocene and Its Elimination, Both Assisted by Lewis Acids: The [Cp2NbH3]+BH3 System

J. Bertrán, J. M. Lluch, M. Moreno, 1997 .

Are there really low-barrier hydrogen bonds in proteins? The case of photoactive yellow protein.

Miquel Moreno, Ricard Gelabert, J. M. Lluch, 2014, Journal of the American Chemical Society.

Tunneling dynamics in isotopically substituted malonaldehyde. Comparison between symmetric and asymmetric species

J. M. Lluch, M. Moreno, E. Bosch, 1992 .

The effect of electron-pair donor solvents on methylene reactivity

J. Bertrán, J. M. Lluch, M. Moreno, 1987 .

A method to compute probability current in generic coordinates.

J. M. Lluch, Marc Nadal-Ferret, Ricard Gelabert, 2011, The Journal of chemical physics.

Spectroscopy and dynamics of dehydrobenzo[12]annulene derivatives possessing peripheral carboxyphenyl groups: theory and experiment.

M. Moreno, A. Douhal, Ichiro Hisaki, 2018, Physical chemistry chemical physics : PCCP.

Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent protein.

Kiryl D Piatkevich, J. M. Lluch, Carlos Randino, 2015, Physical chemistry chemical physics : PCCP.

Deciphering the behavior of a new MOF and its composites under light at ensemble and single crystal levels: relevance to its photonic applications

M. Moreno, A. Douhal, N. Tohnai, 2021 .

On the experimental evidences for 7-azaindole base-pair model ultrafast phototautomerization

J. M. Lluch, M. Moreno, A. Douhal, 2000 .

Ab Initio Based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer

José M. Lluch, Luis Manuel Frutos, Abderrazzak Douhal, 2001 .

A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene

Àngels González-Lafont, J. M. Lluch, Ricard Gelabert, 2011 .

Potential energy landscape of the photoinduced multiple proton-transfer process in the green fluorescent protein: classical molecular dynamics and multiconfigurational electronic structure calculations.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2006, Journal of the American Chemical Society.

Topologically Controlled Coulombic Interactions, a New Tool in the Developing of Novel Reactivity. Photochemical and Electrochemical Cleavage of Phenyl Alkyl Ethers

J. M. Lluch, M. Moreno, I. Gallardo, 1995 .

Topologically Controlled Coulombic Interactions, a New Tool in the Developing of Novel Reactivity. Photochemical and Electrochemical Cleavage of Phenyl Alkyl Ethers.

J. M. Lluch, M. Moreno, I. Gallardo, 1995 .

Operation of the proton wire in green fluorescent protein. A quantum dynamics simulation.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2008, The journal of physical chemistry. B.

How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima?

J. M. Lluch, Marc Nadal-Ferret, Ricard Gelabert, 2013, Journal of chemical theory and computation.

Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein.

Walter Thiel, Miquel Moreno, Ricard Gelabert, 2018, Physical chemistry chemical physics : PCCP.

Unveiling how an archetypal fluorescent protein operates: theoretical perspective on the ultrafast excited state dynamics of GFP variant S65T/H148D.

Miquel Moreno, Ricard Gelabert, J. M. Lluch, 2015, The journal of physical chemistry. B.

Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation

J. Hernando, P. Gorostiza, J. M. Lluch, 2019, Nature Communications.

Kinetic Isotope Effect on the Photoenolization of o-Methylanthrone. A Microcanonical Transition State Theory Calculation

J. M. Lluch, M. Moreno, Ricard Casadesús, 2004 .

Molecular modeling of the kinetic isotope effect on the intramolecular hydrogen atom transfer in triplet 6,9-dimethylbenzosuberone

J. M. Lluch, M. Moreno, Ricard Casadesús, 2006 .

Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins.

J. M. Lluch, Ricard Gelabert, M. Moreno, 2016, Physical chemistry chemical physics : PCCP.

Peek at the potential energy surfaces of the LSSmKate1 and LSSmKate2 proteins.

J. M. Lluch, Carlos Randino, Ricard Gelabert, 2012, The journal of physical chemistry. B.

H-Atom Transfer and Rotational Processes in the Ground and First Singlet Excited Electronic States of 2-(2‘-Hydroxyphenyl)oxazole Derivatives: Experimental and Theoretical Studies†

V. Guallar, J. M. Lluch, M. Moreno, 1996 .

A semiclassical simulation for tunneling dynamics of malonaldehyde and hydrogenoxalate anion

J. M. Lluch, M. Moreno, E. Bosch, 1992 .

Secondary kinetic isotope effect on the photoenolization of triplet o-methylanthrones. A microcanonical transition state theory calculation.

J. M. Lluch, M. Moreno, 2007, The journal of physical chemistry. A.

Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein.

W. Thiel, J. M. Lluch, Ricard Gelabert, 2018, Physical chemistry chemical physics : PCCP.

Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry

Àngels González-Lafont, Matthew P. Repasky, Ricard Casadesús, 2004, J. Comput. Chem..

Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex

J. M. Lluch, Ricard Gelabert, M. Moreno, 2002 .

Fast hydrogen elimination from the ÜRuÑPH 3 Ö 3 ÑCOÖÑHÖ 2 á and ÜRuÑPH 3 Ö 4 ÑHÖ 2 á complexes in the first singlet excited states: A diabatic quantum dynamics study

M. Moreno, O. Vendrell, 2004 .

First examples of a modulated bridging mu(2)-1:2kappan-triazine in double helical silver compounds. experimental and theoretical evidence.

M. Moreno, B. Manzano, F. A. Jalón, 2010, Inorganic chemistry.