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51

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

Plasser, Felix, Granucci, Giovanni, Pittner, Jiri, Barbatti, Mario, Persico, Maurizio, Lischka, Hans

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.15 MB

english, 2012

52

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

Granucci, Giovanni, Persico, Maurizio, Spighi, Gloria

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 582 KB

english, 2012

53

Including quantum decoherence in surface hopping

Granucci, Giovanni, Persico, Maurizio, Zoccante, Alberto

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 634 KB

english, 2010

54

Potential energy surfaces for the HBr+ + CO2 → Br + HOCO+ reaction in the HBr+ 2Π3/2 and 2Π1/2 spin-orbit states

Sun, Rui, Granucci, Giovanni, Paul, Amit K., Siebert, Matthew, Liang, Hongliang J., Cheong, Grace, Hase, William L., Persico, Maurizio

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 4.25 MB

english, 2015

55

Can Azobenzene Photoisomerize When Chemisorbed on a Gold Surface? An Analysis of Steric Effects Based on Nonadiabatic Dynamics Simulations

Benassi, Enrico, Granucci, Giovanni, Persico, Maurizio, Corni, Stefano

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 3.55 MB

english, 2015

56

Surface hopping dynamics of direct trans → cis photoswitching of an azobenzene derivative in constrained adsorbate geometries

Floß, Gereon, Granucci, Giovanni, Saalfrank, Peter

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.45 MB

english, 2012

57

[World Scientific Publishing Co. Pte. Ltd. Femtochemistry and Femtobiology - Ultrafast Dynamics in Molecular Science - With Foreword by Prof A H Zewail, Nobel Laureate in Chemistry, 1999 - Toledo, Spain (2001.09.02-2001.09.06)] Femtochemistry and Femtobiology - Ultrafast Dynamics in Molecular Science - With Foreword by Prof A H Zewail, Nobel Laureate in Chemistry, 1999 - NEW THEORETICAL IDEAS FOR AN OLD PROBLEM: EXCITED STATE PROTON TRANSFER IN SOLUTION

GRANUCCI, GIOVANNI, TRAN-THI, THU-HOA, GUSTAVSSON, THOMAS, MILLIÉ, PHILIPPE, HYNES, JAMES T.

Year:

2002

Language:

english

File:

PDF, 513 KB

english, 2002

58

Surface hopping investigation of benzophenone excited state dynamics

Favero, Lucilla, Granucci, Giovanni, Persico, Maurizio

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.01 MB

english, 2016

59

Dynamics of Azobenzene Dimer Photoisomerization: Electronic and Steric Effects

Titov, Evgenii, Granucci, Giovanni, Götze, Jan Philipp, Persico, Maurizio, Saalfrank, Peter

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 26 KB

english, 2016

60

Photoisomerization of Self-Assembled Monolayers of Azobiphenyls: Simulations Highlight the Role of Packing and Defects

Cantatore, Valentina, Granucci, Giovanni, Rousseau, Guillaume, Padula, Giancarlo, Persico, Maurizio

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 3.54 MB

english, 2016

61

Decoding the molecular basis for the population mechanism of the triplet phototoxic precursors in UVA light-activated pyrimidine anticancer drugs

Martínez-Fernández, Lara, Granucci, Giovanni, Pollum, Marvin, Crespo-Hernández, Carlos, Persico, Maurizio, Corral Perez, Ines

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 4.82 MB

english, 2016

62

In vitro and in vivo inhibition of proangiogenic retinal phenotype by an antisense oligonucleotide downregulating uPAR expression

Lulli, Matteo, Cammalleri, Maurizio, Granucci, Irene, Witort, Ewa, Bono, Silvia, Di Gesualdo, Federico, Lupia, Antonella, Loffredo, Rosa, Casini, Giovanni, Dal Monte, Massimo, Capaccioli, Sergio

Journal:

Biochemical and Biophysical Research Communications

Year:

2017

Language:

english

File:

PDF, 753 KB

english, 2017

63

DEMO port plug design and integration studies

Grossetti, Giovanni, Boccaccini, Lorenzo V, Cismondi, Fabio, Del Nevo, Alessandro, Fischer, Ulrich, Franke, Thomas, Granucci, Gustavo, Hernandez Gonzalez, Francisco Alberto, Mozzillo, Rocco, Strauss,

Journal:

Year:

2017

Language:

english

File:

PDF, 3.58 MB

english, 2017

64

Can in silico calculations assess phototoxicity of non-steroidal anti-inflammatory drugs?

Aguilera-Porta, Neus, Granucci, Giovanni, Muñoz-Muriedas, Jordi, Corral, Ines

Journal:

Toxicology Letters

Year:

2017

Language:

english

File:

PDF, 60 KB

english, 2017

65

Energy Selection in Nonadiabatic Transitions

Granucci, Giovanni, Melani, Giacomo, Persico, Maurizio, Van Leuven, Piet

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 404 KB

english, 2017

66

Azobenzene as a Photoregulator Covalently Attached to RNA: A Quantum Mechanics/Molecular Mechanics-Surface Hopping Dynamics Study

Mondal, Padmabati, Granucci, Giovanni, Rastaedter, Dominique, Persico, Maurizio, Burghardt, Irene

Journal:

Chemical Science

Year:

2018

Language:

english

File:

PDF, 3.33 MB

english, 2018

67

[Theoretical Chemistry and Computational Modelling] Photochemistry || Introduction to Photochemistry

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 483 KB

english, 2018

68

EU DEMO EC system preliminary conceptual design

Garavaglia, Saul, Aiello, Gaetano, Alberti, Stefano, Avramidis, Konstantinos, Bruschi, Alessandro, Chelis, Ioannis G., Franck, Joachim, Gantenbein, Gerd, Granucci, Gustavo, Grossetti, Giovanni, Hizani

Journal:

Fusion Engineering and Design

Year:

2018

Language:

english

File:

PDF, 799 KB

english, 2018

69

[Theoretical Chemistry and Computational Modelling] Photochemistry || Wavepacket Dynamics and Geometrical Relaxation

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 686 KB

english, 2018

70

[Theoretical Chemistry and Computational Modelling] Photochemistry || Fast Nonadiabatic Dynamics

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 1.15 MB

english, 2018

71

[Theoretical Chemistry and Computational Modelling] Photochemistry || Charge and Energy Transfer Processes

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 925 KB

english, 2018

72

[Theoretical Chemistry and Computational Modelling] Photochemistry || Electronic Excitation and Decay

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 979 KB

english, 2018

73

[Theoretical Chemistry and Computational Modelling] Photochemistry || Molecular States

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 2.00 MB

english, 2018

74

[Theoretical Chemistry and Computational Modelling] Photochemistry ||

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 6.68 MB

english, 2018

75

Testing new chromophores for singlet fission: a computational protocol applied to 2,3-diamino-1,4-benzoquinone

Accomasso, Davide, Granucci, Giovanni, A. Havenith, Remco W., Persico, Maurizio

Journal:

Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.20 MB

english, 2018

76

Progress in conceptual design of EU DEMO EC system

Garavaglia, Saul, Bruschi, Alex, Franke, Thomas, Granucci, Gustavo, Grossetti, Giovanni, Jelonnek, John, Moro, Alessandro, Poli, Emanuele, Rispoli, Natale, Strauss, Dirk, Tran, Quang Minh, Shukla, B.K

Journal:

EPJ Web of Conferences

Year:

2017

Language:

english

File:

PDF, 800 KB

english, 2017

77

Unveiling the photophysics of thiourea from CASPT2/CASSCF potential energy surfaces and singlet/triplet excited state molecular dynamics simulations

Aguilera Porta, Neus, Granucci, Giovanni, Munoz-Muriedas, Jordi, Corral, Inés

Journal:

Computational and Theoretical Chemistry

Year:

2019

File:

PDF, 2.35 MB

2019

78

Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals

Wibowo, Meilani, Persico, Maurizio, Granucci, Giovanni

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.61 MB

english, 2019

79

Effect of chemical modulation of toll-like receptor 4 in an animal model of ulcerative colitis

Facchini, Fabio Alessandro, Di Fusco, Davide, Barresi, Simona, Luraghi, Andrea, Minotti, Alberto, Granucci, Francesca, Monteleone, Giovanni, Peri, Francesco, Monteleone, Ivan

Journal:

European Journal of Clinical Pharmacology

Year:

2020

Language:

english

File:

PDF, 1.08 MB

english, 2020

80

Delocalization effects in singlet fission: Comparing models with two and three interacting molecules

Accomasso, Davide, Granucci, Giovanni, Wibowo, Meilani, Persico, Maurizio

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 4.61 MB

2020

81

Photochemistry in the strong coupling regime: A trajectory surface hopping scheme

Fregoni, Jacopo, Corni, Stefano, Persico, Maurizio, Granucci, Giovanni

Journal:

Journal of Computational Chemistry

Year:

2020

File:

PDF, 2.35 MB

2020

82

Conceptual design studies of the Electron Cyclotron launcher for DEMO reactor

Moro, Alessandro, Bruschi, Alex, Franke, Thomas, Garavaglia, Saul, Granucci, Gustavo, Grossetti, Giovanni, Hizanidis, Kyriakos, Tigelis, Ioannis, Tran, Minh-Quang, Tsironis, Christos, Hillairet, J.

Journal:

EPJ Web of Conferences

Year:

2017

File:

PDF, 1.52 MB

2017

83

Surface Hopping Dynamics for Azobenzene Photoisomerization: Effects of Packing Density on Surfaces, Fluorination, and Excitation Wavelength

Rietze, Clemens, Titov, Evgenii, Granucci, Giovanni, Saalfrank, Peter

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 1.43 MB

2020