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1

Progress in Time-Dependent Density-Functional Theory

Casida, M.E., Huix-Rotllant, M.

Journal:

Annual Review of Physical Chemistry

Year:

2012

Language:

english

File:

PDF, 806 KB

english, 2012

2

Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization

Huix-Rotllant, Miquel, Ferré, Nicolas

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.19 MB

english, 2014

3

[Topics in Current Chemistry] Density-Functional Methods for Excited States Volume 368 ||

Ferré, Nicolas, Filatov, Michael, Huix-Rotllant, Miquel

Year:

2016

Language:

english

File:

PDF, 8.94 MB

english, 2016

4

[Topics in Current Chemistry] Density-Functional Methods for Excited States Volume 368 || Nonlinear Spectroscopy of Core and Valence Excitations Using Short X-Ray Pulses: Simulation Challenges

Ferré, Nicolas, Filatov, Michael, Huix-Rotllant, Miquel

Year:

2016

Language:

english

File:

PDF, 1.56 MB

english, 2016

5

Characterization of optical spectra of interacting systems: Application to oxide-supported metal clusters

Miquel Huix-Rotllant, Ajanta Deka, Alexei V. Matveev, Sergey I. Bosko, Lyudmila V. Moskaleva, Notker Rösch

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 318 KB

english, 2008

6

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio, Mark E. Casida

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 428 KB

english, 2011

7

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

Huix-Rotllant, Miquel, Filatov, Michael, Gozem, Samer, Schapiro, Igor, Olivucci, Massimo, Ferré, Nicolas

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 877 KB

english, 2013

8

Theoretical study of the photochemical generation of triplet acetophenone

Huix-Rotllant, Miquel, Siri, Didier, Ferré, Nicolas

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1010 KB

english, 2013

9

Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory

Huix-Rotllant, Miquel, Ferré, Nicolas

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.05 MB

english, 2014

10

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Gozem, Samer, Melaccio, Federico, Valentini, Alessio, Filatov, Michael, Huix-Rotllant, Miquel, Ferré, Nicolas, Frutos, Luis Manuel, Angeli, Celestino, Krylov, Anna I., Granovsky, Alexander A., Lindh,

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.93 MB

english, 2014

11

Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane

Huix-Rotllant, Miquel, Natarajan, Bhaarathi, Ipatov, Andrei, Muhavini Wawire, C., Deutsch, Thierry, Casida, Mark E.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.16 MB

english, 2010

12

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Nikiforov, Alexander, Gamez, Jose A., Thiel, Walter, Huix-Rotllant, Miquel, Filatov, Michael

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.89 MB

english, 2014

13

Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

Filatov, Michael, Huix-Rotllant, Miquel

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 651 KB

english, 2014

14

Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open

Huix-Rotllant, Miquel, Dumont, Elise, Ferré, Nicolas, Monari, Antonio

Journal:

Photochemistry and Photobiology

Year:

2015

Language:

english

File:

PDF, 576 KB

english, 2015

15

[Topics in Current Chemistry] || Description of Conical Intersections with Density Functional Methods

Huix-Rotllant, Miquel

Year:

2015

Language:

english

File:

PDF, 776 KB

english, 2015

16

Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene–Fullerene Heterojunctions

Huix-Rotllant, Miquel, Tamura, Hiroyuki, Burghardt, Irene

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 1.53 MB

english, 2015

17

Stabilization of Mixed Frenkel-Charge Transfer Excitons Extended Across Both Strands of Guanine–Cytosine DNA Duplexes

Huix-Rotllant, Miquel, Brazard, Johanna, Improta, Roberto, Burghardt, Irene, Markovitsi, Dimitra

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 827 KB

english, 2015

18

Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations

Filatov, Michael, Huix-Rotllant, Miquel, Burghardt, Irene

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.18 MB

english, 2015

19

Population of triplet states in acetophenone: A quantum dynamics perspective

Huix-Rotllant, Miquel, Burghardt, Irene, Ferré, Nicolas

Journal:

Comptes Rendus Chimie

Year:

2016

Language:

english

File:

PDF, 397 KB

english, 2016

20

High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT) n to Natural DNA

Vayá, Ignacio, Brazard, Johanna, Huix-Rotllant, Miquel, Thazhathveetil, Arun K., Lewis, Frederick D., Gustavsson, Thomas, Burghardt, Irene, Improta, Roberto, Markovitsi, Dimitra

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 1.48 MB

english, 2016

21

Stacking

Tamura, Hiroyuki, Huix-Rotllant, Miquel, Burghardt, Irene, Olivier, Yoann, Beljonne, David

Journal:

Physical Review Letters

Year:

2015

Language:

english

File:

PDF, 1.15 MB

english, 2015

22

An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes

Huix-Rotllant, Miquel, Ferré, Nicolas

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 1.44 MB

english, 2016

23

Erratum: “Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules” [J. Chem. Phys. 141, 124122 (2014)]

Nikiforov, Alexander, Gamez, Jose A., Thiel, Walter, Huix-Rotllant, Miquel, Filatov, Michael

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 386 KB

english, 2016

24

Ultrafast photochemistry of free-base porphyrin: A theoretical investigation of B → Q internal conversion mediated by dark states

Falahati, Konstantin, Hamerla, Carsten, Huix-Rotllant, Miquel, Burghardt, Irene

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.68 MB

english, 2018

25

Sampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyad

Pieri, Elisa, Ledentu, Vincent, Huix-Rotllant, Miquel, Ferré, Nicolas

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.93 MB

english, 2018

26

Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics

Falahati, Konstantin, Tamura, Hiroyuki, Burghardt, Irene, Huix-Rotllant, Miquel

Journal:

Nature Communications

Year:

2018

Language:

english

File:

PDF, 1.31 MB

english, 2018

27

Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome

Schwinn, Karno, FerrÃ©, Nicolas, Huix-Rotllant, Miquel

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 7.13 MB

2020

28

UV-visible absorption spectrum of FAD and its reduced forms embedded in cryptochrome protein

Schwinn, Karno, FerrÃ©, Nicolas, Huix-Rotllant, Miquel

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 3.45 MB

2020