Lluís Blancafort: search on Z-Library

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1

Ultrafast irreversible phototautomerization of o-nitrobenzaldehyde

Migani, Annapaola, Leyva, Verónica, Feixas, Ferran, Schmierer, Thomas, Gilch, Peter, Corral, Inés, González, Leticia, Blancafort, Lluís

Journal:

Chemical Communications

Year:

2011

Language:

english

File:

PDF, 1.70 MB

english, 2011

2

Intramolecular Electron Transfer: Independent (Ground State) Adiabatic (Chemical) and Nonadiabatic Reaction Pathways in Bis(hydrazine) Radical Cations

Fernández, Eva, Blancafort, Lluís, Olivucci, Massimo, Robb, Michael A.

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 114 KB

english, 2000

3

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases

Improta, Roberto, Santoro, Fabrizio, Blancafort, Lluís

Journal:

Chemical Reviews

Year:

2016

Language:

english

File:

PDF, 8.28 MB

english, 2016

4

Electronic States of o -Nitrobenzaldehyde: A Combined Experimental and Theoretical Study

Leyva, Verónica, Corral, Inés, Schmierer, Thomas, Heinz, Björn, Feixas, Ferran, Migani, Annapaola, Blancafort, Lluís, Gilch, Peter, González, Leticia

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.66 MB

english, 2008

5

Photochemistry and Photophysics at Extended Seams of Conical Intersection

Blancafort, Lluís

Journal:

Year:

2014

Language:

english

File:

PDF, 7.81 MB

english, 2014

6

A New Twist in the Photophysics of the GFP Chromophore: A Volume-Conserving Molecular Torsion Couple

Conyard, Jamie, Heisler, Ismael A., Chan, Yohan, Bulman Page, Philip Charles, Meech, Steve R., Blancafort, Lluís

Journal:

Chemical Science

Year:

2018

Language:

english

File:

PDF, 3.35 MB

english, 2018

7

Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) in o -Hydroxyphenyl-(1,3,5)-triazine

Paterson, Martin J., Robb, Michael A., Blancafort, Lluís, DeBellis, Anthony D.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 423 KB

english, 2005

8

MS-CASPT2 Assignment of the UV/Vis Absorption Spectrum of Diazoquinones Undergoing the Photoinduced Wolff Rearrangement

Li, Quansong, Migani, Annapaola, Blancafort, Lluís

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.10 MB

english, 2009

9

Irreversible phototautomerization of o-phthalaldehyde through electronic relocation

Li, Quansong, Migani, Annapaola, Blancafort, Lluís

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.26 MB

english, 2012

10

Synthesis and Isomeric Analysis of Ru II Complexes Bearing Pentadentate Scaffolds

Gil-Sepulcre, Marcos, Axelson, Jordan C., Aguiló, Joan, Solà-Hernández, Lluís, Francàs, Laia, Poater, Albert, Blancafort, Lluís, Benet-Buchholz, Jordi, Guirado, Gonzalo, Escriche, Lluís, Llobet, Anton

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 2.95 MB

english, 2016

11

A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules

Lluís Blancafort, Paolo Celani, Michael J. Bearpark, Michael A. Robb

Journal:

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

Year:

2003

Language:

english

File:

PDF, 326 KB

english, 2003

12

Conical intersections: A perspective on the computation of spectroscopic Jahn–Teller parameters and the degenerate ‘intersection space’

Paterson, Martin J., Bearpark, Michael J., Robb, Michael A., Blancafort, Lluís, Worth, Graham A.

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.14 MB

english, 2005

13

Photophysics of the π,π* and n,π* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics

Asturiol, David, Lasorne, Benjamin, Robb, Michael A., Blancafort, Lluís

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.15 MB

english, 2009

14

Ultrafast Decay of Electronically Excited Singlet Cytosine via a π,π* to n O ,π* State Switch

Ismail, Nina, Blancafort, Lluís, Olivucci, Massimo, Kohler, Bern, Robb, Michael A.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 44 KB

english, 2002

15

Reaction of α-Peroxy Lactones with C, N, P, and S Nucleophiles: Adduct Formation and Nucleophile Oxidation by Nucleophilic Attack at and Biphilic Insertion into the Peroxide Bond

Adam, Waldemar, Blancafort, Lluís

Journal:

Journal of Organic Chemistry

Year:

1997

Language:

english

File:

PDF, 257 KB

english, 1997

16

New Algorithms for Optimizing and Linking Conical Intersection Points

Sicilia, Fabrizio, Blancafort, Lluís, Bearpark, Michael J., Robb, Michael A.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 316 KB

english, 2008

17

Stereoselective Cycloaddition and Epoxidation of Enol Ethers by α-Peroxy Lactone as a Function of Steric and Stereoelectronic Effects

Adam, Waldemar, Blancafort, Lluís

Journal:

Journal of Organic Chemistry

Year:

1996

Language:

english

File:

PDF, 316 KB

english, 1996

18

Planarizing cytosine: The S1 state structure, vibrations, and nonradiative dynamics of jet-cooled 5,6-trimethylenecytosine

Trachsel, Maria A., Lobsiger, Simon, Schär, Tobias, Blancafort, Lluís, Leutwyler, Samuel

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 4.05 MB

english, 2017

19

Effects of Intra- and Intermolecular Hydrogen Bonding on O–H Bond Photodissociation Pathways of a Catechol Derivative

Grieco, Christopher, Hanes, Alex T., Blancafort, Lluís, Kohler, Bern

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 2.45 MB

english, 2019

20

Kinetic resolution of racemic halohydrins, precursors of optically active di- and trialkyl-substituted epoxides, with lipase from Pseudomonas sp.

Waldemar Adam, Lluís Blancafort, Chantu R. Saha-Möller

Journal:

Tetrahedron: Asymmetry

Year:

1997

Language:

english

File:

PDF, 200 KB

english, 1997

21

Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study

Blancafort, Lluís, Voityuk, Alexander A.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 398 KB

english, 2014

22

Theoretical Study of Benzotriazole UV Photostability: Ultrafast Deactivation through Coupled Proton and Electron Transfer Triggered by a Charge-Transfer State

Paterson, Martin J., Robb, Michael A., Blancafort, Lluís, DeBellis, Anthony D.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 315 KB

english, 2004

23

CASSCF/CAS-PT2 Study of Hole Transfer in Stacked DNA Nucleobases

Blancafort, Lluís, Voityuk, Alexander A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 84 KB

english, 2006

24

Restricted access to a conical intersection to explain aggregation induced emission in dimethyl tetraphenylsilole

Peng, Xing-Liang, Ruiz-Barragan, Sergi, Li, Ze-Sheng, Li, Quan-Song, Blancafort, Lluís

Journal:

Journal of Materials Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.50 MB

english, 2016

25

Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

J. Oscar C. JimÉnez-halla, Eduard Matito, LluÍs Blancafort, Juvencio Robles, Miquel Solà

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 792 KB

english, 2009

26

Erratum: Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

J. Oscar C. Eduard LluÍs Juvencio Miquel Jiménez-Halla, Matito, Blancafort, Robles, Solà

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 274 KB

english, 2011

27

MS-CASPT2 Calculation of Excess Electron Transfer in Stacked DNA Nucleobases

Blancafort, Lluís, Voityuk, Alexander A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 104 KB

english, 2007

28

Benign Decay vs. Photolysis in the Photophysics and Photochemistry of 5-Bromouracil. A Computational Study

Kobyłecka, Monika, Migani, Annapaola, Asturiol, David, Rak, Janusz, Blancafort, Lluís

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.66 MB

english, 2009

29

Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Excited Cytosine

Blancafort, Lluís, Robb, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 230 KB

english, 2004

30

Pseudo-Jahn−Teller Effect as the Origin of the Exalted Frequency of the b 2u Kekulé Mode in the 1 1 B 2u Excited State of Benzene

Blancafort, Lluís, Solà, Miquel

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 115 KB

english, 2006

31

Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils

Peccati, Francesca, Hernando, Jordi, Blancafort, Lluís, Solans-Monfort, Xavier, Sodupe, Mariona

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.71 MB

english, 2015

32

A new efficient approach to the direct restricted active space self-consistent field method

Klene, Michael, Robb, Michael A., Blancafort, Lluı́s, Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 388 KB

english, 2003

33

Wave Packet Dynamics at an Extended Seam of Conical Intersection: Mechanism of the Light-Induced Wolff Rearrangement

Li, Quansong, Migani, Annapaola, Blancafort, Lluís

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 2.25 MB

english, 2012

34

Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-Jahn–Teller coupling

Blancafort, LluÍs, Bearpark, Michael J., Robb, Michael A.

Journal:

Molecular Physics

Year:

2006

Language:

english

File:

PDF, 390 KB

english, 2006

35

Intermolecular Hydrogen Bonding Modulates O-H Photodissociation in Molecular Aggregates of a Catechol Derivative

Grieco, Christopher, Kohl, Forrest R., Zhang, Yuyuan, Natarajan, Sangeetha, Blancafort, Lluís, Kohler, Bern

Journal:

Photochemistry and Photobiology

Year:

2018

Language:

english

File:

PDF, 1.67 MB

english, 2018

36

Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum

Li, Quansong, Mennucci, Benedetta, Robb, Michael A., Blancafort, Lluís, Curutchet, Carles

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.19 MB

english, 2015

37

Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry

Lasorne, Benjamin, Sicilia, Fabrizio, Bearpark, Michael J., Robb, Michael A., Worth, Graham A., Blancafort, Lluìs

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 881 KB

english, 2008

38

Excitonic Interfacial Proton-Coupled Electron Transfer Mechanism in the Photocatalytic Oxidation of Methanol to Formaldehyde on TiO 2 (110)

Migani, Annapaola, Blancafort, Lluís

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 13.99 MB

english, 2016

39

Steric and Stereoelectronic Control of the Mode Selectivity as a Function of Alkene Structure in the Reaction with Dimethyl α-Peroxy Lactone: Cycloadducts and Ene Products versus Epoxides

Adam, Waldemar, Blancafort, Lluis

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 515 KB

english, 1996

40

Theoretical Study of the 1,2 Rearrangement of Housane Radical Cations: Key Role of a Transient Cyclopentane-1,3-diyl Intermediate

Blancafort, Lluís, Adam, Waldemar, González, David, Olivucci, Massimo, Vreven, Thom, Robb, Michael A.

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 139 KB

english, 1999

41

Triplet (π,π*) Reactivity of the Guanine−Cytosine DNA Base Pair: Benign Deactivation versus Double Tautomerization via Intermolecular Hydrogen Transfer

Blancafort, Lluís, Bertran, Joan, Sodupe, Mariona

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 63 KB

english, 2004

42

Triplet Mediated C-N Dissociation vs Internal Conversion in Electronically Excited N-Methylpyrrole

Blancafort, Lluís, Ovejas, Virginia, Montero, Raul, Fernández-Fernández, Marta, Longarte, Asier

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 1.60 MB

english, 2016

43

The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine

Trachsel, Maria A., Wiedmer, Timo, Blaser, Susan, Frey, Hans-Martin, Li, Quansong, Ruiz-Barragan, Sergi, Blancafort, Lluís, Leutwyler, Samuel

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.96 MB

english, 2016

44

Direct Estimation of the Transfer Integral for Photoinduced Electron Transfer from TD DFT calculations

Blancafort, Lluís, Voityuk, Alexander

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 747 KB

english, 2017

45

Excess charge delocalization in organic and biological molecules: some theoretical notions

Lluís Blancafort, Miquel Duran, Jordi Poater, Pedro Salvador, Sílvia Simon, Miquel Solà, Alexander A. Voityuk

Journal:

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

Year:

2009

Language:

english

File:

PDF, 622 KB

english, 2009

46

Photochemistry and photophysics of the amino and imino tautomers of 1-methylcytosine: tautomerisation as a side product of the radiationless decay

Li, Quansong, Blancafort, Lluís

Journal:

Photochemical & Photobiological Sciences

Year:

2013

Language:

english

File:

PDF, 968 KB

english, 2013

47

Potential Energy Surface Crossings and the Mechanistic Spectrum for Intramolecular Electron Transfer in Organic Radical Cations

Blancafort, Lluís, Jolibois, Franck, Olivucci, Massimo, Robb, Michael A.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 172 KB

english, 2001

48

The Effect of Conjugation on the Competition between Internal Conversion and Electron Detachment: A Comparison between Green Fluorescent and Red Kaede Protein Chromophores

Tay, Jamie, Parkes, Michael A., Addison, Kiri, Chan, Yohan, Zhang, Lijuan, Hailes, Helen C., Bulman Page, Philip C., Meech, Stephen R., Blancafort, Lluís, Fielding, Helen H.

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 1.32 MB

english, 2017

49

Photoinduced Electron Transfer in Squaraine Dyes: Sensitization of Large Band Gap Semiconductors

Paterson, Martin J., Blancafort, Lluís, Wilsey, Sarah, Robb, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 192 KB

english, 2002

50

An Extended Conical Intersection Seam Associated with a Manifold of Decay Paths: Excited-State Intramolecular Proton Transfer in O -Hydroxybenzaldehyde

Migani, Annapaola, Blancafort, Lluís, Robb, Michael A., DeBellis, Anthony D.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 386 KB

english, 2008

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