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1

Potential energy surface for dissociation including spin–orbit effects

Siebert, Matthew R., Aquino, Adelia J.A., de Jong, Wibe A., Granucci, Giovanni, Hase, William L.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 607 KB

english, 2012

2

[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

3

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

4

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

5

Simulations of Condensed Phase Photochemistry: Cage Effect and Internal Conversion in Azoalkanes and Nitrosamines

Cattaneo, Paola, Granucci, Giovanni, Persico, Maurizio

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 163 KB

english, 1999

6

Electronic structure, vibrational spectrum and photochemistry of the Fe+H2 system

Giovanni Granucci, Maurizio Persico

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 917 KB

english, 1992

7

Erratum to “Quantum and semiclassical dynamics of the Franck–Condon wave packet on the coupled potential surfaces of the NO2 X̃2 A′/Ã 2A′ conical intersection” [Chemical Physics 259 (2000) 193–200]

Fabrizio Santoro, Carlo Petrongolo, Giovanni Granucci, Maurizio Persico

Journal:

Chemical Physics

Year:

2000

File:

PDF, 36 KB

2000

8

Nonadiabatic transitions and interference in photodissociation dynamics

David Romstad, Giovanni Granucci, Maurizio Persico

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 750 KB

english, 1997

9

Photodynamics and Time-Resolved Fluorescence of Azobenzene in Solution: A Mixed Quantum-Classical Simulation

Cusati, Teresa, Granucci, Giovanni, Persico, Maurizio

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 2.41 MB

english, 2011

10

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

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

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2014

Language:

english

File:

PDF, 371 KB

english, 2014

11

Are azobenzenophanes rotation-restricted?

Ciminelli, Cosimo, Granucci, Giovanni, Persico, Maurizio

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 752 KB

english, 2005

12

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

13

[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

14

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

15

Electronic structure of compounds with Fe-C bonds

Giovanni Granucci, Maurizio Persico

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 483 KB

english, 1993

16

Interplay of radiative and nonradiative transitions in surface hopping with radiation-molecule interactions

Bajo, Juan José, Granucci, Giovanni, Persico, Maurizio

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 524 KB

english, 2014

17

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

18

Theoretical Study of the Chemiluminescence of the Al + H 2 O Reaction

Álvarez-Barcia, Sonia, Flores, Jesús R., Granucci, Giovanni, Persico, Maurizio

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.60 MB

english, 2013

19

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

20

Semiclassical simulation of photochemical reactions in condensed phase

Maurizio Persico, Giovanni Granucci, Silvia Inglese, Teodoro Laino, Alessandro Toniolo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 160 KB

english, 2003

21

An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces

Maurizio Persico,Giovanni Granucci

Journal:

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

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

22

Rabi oscillations in the dissociative continuum: Rotation and alignment effects

Granucci, Giovanni, Magnier, Sylvie, Persico, Maurizio

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 377 KB

english, 2002

23

Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework

Giovanni Granucci, Maurizio Persico

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 182 KB

english, 2011

24

Intermolecular photochemical proton transfer in solution: new insights and perspectives

James T Hynes, Thu-Hoa Tran-Thi, Giovanni Granucci

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2002

Language:

english

File:

PDF, 168 KB

english, 2002

25

Photochemistry of DNA Fragments via Semiclassical Nonadiabatic Dynamics

Alexandrova, Anastassia N., Tully, John C., Granucci, Giovanni

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 6.11 MB

english, 2010

26

Alignment of molecules in pulsed resonant laser fields

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

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 381 KB

english, 2004

27

Critical appraisal of the fewest switches algorithm for surface hopping

Granucci, Giovanni, Persico, Maurizio

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 402 KB

english, 2007

28

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

29

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

30

A surface hopping study of energy transfer in Na + Cd∗* collisions

Celestino Angeli, Giovanni Granucci, Maurizio Persico

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 389 KB

english, 1996

31

Oscillator strength and polarization of the forbidden n→π[sup

Cusati, Teresa, Granucci, Giovanni, Persico, Maurizio, Spighi, Gloria

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 636 KB

english, 2008

32

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

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 979 KB

english, 2018

33

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

34

The energetics of fragmentation of the naphthalene cation

Giovanni Granucci, Yves Ellinger, Pierre Boissel

Journal:

Chemical Physics

Year:

1995

Language:

english

File:

PDF, 721 KB

english, 1995

35

Potential energy surfaces of the first three singlet states of

Giovanni Granucci, Gregory Medders, Ana Maria Velasco

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 339 KB

english, 2010

36

Theoretical study of the photodissociation dynamics of ClOOCl

Toniolo, Alessandro, Granucci, Giovanni, Inglese, Silvia, Persico, Maurizio

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 498 KB

english, 2001

37

The electronic mean field configuration interaction method: II – Improving guess geminals

Patrick Cassam-Chenaï, Giovanni Granucci

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 135 KB

english, 2007

38

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

39

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

40

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

41

ChemInform Abstract: Theoretical Study of the Photodissociation Dynamics of ClOOCl.

Alessandro Toniolo, Giovanni Granucci, Silvia Inglese, Maurizio Persico

Journal:

Year:

2001

File:

PDF, 22 KB

2001

42

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

43

[Theoretical Chemistry and Computational Modelling] Photochemistry ||

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 6.68 MB

english, 2018

44

Unusual photochemical dynamics of a bridged azobenzene derivative

Carstensen, Ole, Sielk, Jan, Schönborn, Jan Boyke, Granucci, Giovanni, Hartke, Bernd

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.58 MB

english, 2010

45

Photochemistry of DNA Fragments Via Semiclassical Nonadiabatic Dynamics

Alexandrova, Anastassia, Tully, John, Granucci, Giovanni

Journal:

Biophysical Journal

Year:

2010

Language:

english

File:

PDF, 95 KB

english, 2010

46

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

Persico, Maurizio, Granucci, Giovanni

Year:

2018

Language:

english

File:

PDF, 483 KB

english, 2018

47

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

48

New Theoretical Ideas for an Old Problem: Excited State Proton Transfer in Solution

Giovanni Granucci, Thu-Hoa Tran-Thi, Thomas Gustavsson, Philippe Millie, James T. Hynes

Journal:

Year:

2003

File:

PDF, 52 KB

2003

49

The photoisomerization of a peptidic derivative of azobenzene: A nonadiabatic dynamics simulation of a supramolecular system

Cosimo Ciminelli, Giovanni Granucci, Maurizio Persico

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 719 KB

english, 2008

50

Photodissociation of formic acid: A trajectory surface hopping study

Emilio Martínez-Núñez, Saulo Vázquez, Giovanni Granucci, Maurizio Persico, Carlos M. Estevez

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 281 KB

english, 2005

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