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1

Double photoionization of propylene oxide: A coincidence study of the ejection of a pair of valence-shell electrons

Falcinelli, Stefano, Vecchiocattivi, Franco, Alagia, Michele, Schio, Luca, Richter, Robert, Stranges, Stefano, Catone, Daniele, Arruda, Manuela S., Mendes, Luiz A. V., Palazzetti, Federico, Aquilanti,

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 952 KB

english, 2018

2

AIP Conference Proceedings [Author(s) PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017) - Thessaloniki, Greece (21–25 April 2017)] - Angular distribution of bromine atomic photofragment in oriented 2-bromobutane via hexapole state selector

Lin, King-Chuen, Nakamura, Masaaki, Yang, Shiun, Kasai, Toshio, Che, Dock-Chil, Lombardi, Andrea, Palazzetti, Federico, Aquilanti, Vincenzo

Year:

2017

Language:

english

File:

PDF, 921 KB

english, 2017

3

Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory

Rezende, Marcos Vinícius C. S., Coutinho, Nayara D., Palazzetti, Federico, Lombardi, Andrea, Carvalho-Silva, Valter Henrique

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.67 MB

2019

4

A comparison of interatomic potentials for rare gas nanoaggregates

Andrea Lombardi, Federico Palazzetti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 450 KB

english, 2008

5

Spherical and hyperspherical representation of potential energy surfaces for intermolecular interactions

Federico Palazzetti, Elango Munusamy, Andrea Lombardi, Gaia Grossi, Vincenzo Aquilanti

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 270 KB

english, 2011

6

Potential energy surfaces for van der waals complexes of rare gases with H2S and H2S2: Extension to xenon interactions and hyperspherical harmonics representation

Patrícia R. P. Barreto, Alessandra F. Albernaz, Federico Palazzetti

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 827 KB

english, 2012

7

Aligned molecular collisions and a stereodynamical mechanism for selective chirality

Vincenzo Aquilanti, Gaia Grossi, Andrea Lombardi, Glauciete S. Maciel, Federico Palazzetti

Journal:

Rendiconti Lincei

Year:

2011

Language:

english

File:

PDF, 217 KB

english, 2011

8

Electrostatic hexapole state-selection of the asymmetric-top molecule propylene oxide: Rotational and orientational distributions

Dock-Chil Che, Keita Kanda, Federico Palazzetti, Vincenzo Aquilanti, Toshio Kasai

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.79 MB

english, 2012

9

The Astrochemical Observatory: Molecules in the Laboratory and in the Cosmos

Federico Palazzetti, Glauciete S. Maciel, Andrea Lombardi, Gaia Grossi, Vincenzo Aquilanti

Journal:

Journal of the Chinese Chemical Society

Year:

2012

Language:

english

File:

PDF, 548 KB

english, 2012

10

Potential energy surfaces for interactions of H2O with H2, N2 and O2: A hyperspherical harmonics representation, and a minimal model for the H2O–rare-gas-atom systems

Patricia R.B. Barreto, Alessandra F. Albernaz, Amedeo Capobianco, Federico Palazzetti, Andrea Lombardi, Gaia Grossi, Vincenzo Aquilanti

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 935 KB

english, 2012

11

Hyperspherical representation of potential energy surfaces: intermolecular interactions in tetra-atomic and penta-atomic systems

Barreto, Patricia R P, Albernaz, Alessandra F, Palazzetti, Federico, Lombardi, Andrea, Grossi, Gaia, Aquilanti, Vincenzo

Journal:

Physica Scripta

Year:

2011

Language:

english

File:

PDF, 287 KB

english, 2011

12

Aligned molecules: chirality discrimination in photodissociation and in molecular dynamics

Federico Palazzetti, Po-Yu Tsai, Andrea Lombardi, Masaaki Nakamura…

Journal:

Rendiconti Lincei

Year:

2013

Language:

english

File:

PDF, 500 KB

english, 2013

13

Molecular alignment and chirality in gaseous streams and vortices

Tzu-Min Su, Federico Palazzetti, Andrea Lombardi, Gaia Grossi…

Journal:

Rendiconti Lincei

Year:

2013

Language:

english

File:

PDF, 312 KB

english, 2013

14

Collisional autoionization dynamics of Ne∗(3P2,0)–H2O

Balucani, Nadia, Bartocci, Alessio, Brunetti, Brunetto, Candori, Pietro, Falcinelli, Stefano, Palazzetti, Federico, Pirani, Fernando, Vecchiocattivi, Franco

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 367 KB

english, 2012

15

PATHOLOGICAL SOCIETY OF LONDON.

Balucani, Nadia, Bartocci, Alessio, Brunetti, Brunetto, Candori, Pietro, Falcinelli, Stefano, Palazzetti, Federico, Pirani, Fernando, Vecchiocattivi, Franco

Journal:

Year:

1902

Language:

english

File:

PDF, 434 KB

english, 1902

16

High-Accuracy Vibrational Computations for Transition-Metal Complexes Including Anharmonic Corrections: Ferrocene, Ruthenocene, and Osmocene as Test Cases

Latouche, Camille, Palazzetti, Federico, Skouteris, Dimitrios, Barone, Vincenzo

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

17

Electrostatic Hexapole State-Selection of the Asymmetric-Top Molecule Propylene Oxide †

Che, Dock-Chil, Palazzetti, Federico, Okuno, Yasuhiro, Aquilanti, Vincenzo, Kasai, Toshio

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 663 KB

english, 2010

18

The Hydrogen Peroxide−Rare Gas Systems: Quantum Chemical Calculations and Hyperspherical Harmonic Representation of the Potential Energy Surface for Atom−Floppy Molecule Interactions †

Barreto, Patricia R. P., Vilela, Alessandra F. A., Lombardi, Andrea, Maciel, Glauciete S., Palazzetti, Federico, Aquilanti, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 351 KB

english, 2007

19

Quantum Chemistry of C 3 H 6 O Molecules: Structure and Stability, Isomerization Pathways, and Chirality Changing Mechanisms †

Elango, Munusamy, Maciel, Glauciete S., Palazzetti, Federico, Lombardi, Andrea, Aquilanti, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.58 MB

english, 2010

20

Directions of chemical change: experimental characterization of the stereodynamics of photodissociation and reactive processes

Kasai, Toshio, Che, Dock-Chil, Okada, Michio, Tsai, Po-Yu, Lin, King-Chuen, Palazzetti, Federico, Aquilanti, Vincenzo

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.63 MB

english, 2014

21

Control of conformers combining cooling by supersonic expansion of seeded molecular beams with hexapole selection and alignment: experiment and theory on 2-butanol

Palazzetti, Federico, Maciel, Glauciete S., Kanda, Keita, Nakamura, Masaaki, Che, Dock-Chil, Kasai, Toshio, Aquilanti, Vincenzo

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.40 MB

english, 2014

22

The origin of chiral discrimination: supersonic molecular beam experiments and molecular dynamics simulations of collisional mechanisms

Aquilanti, Vincenzo, Grossi, Gaia, Lombardi, Andrea, Maciel, Glauciete S, Palazzetti, Federico

Journal:

Physica Scripta

Year:

2008

Language:

english

File:

PDF, 347 KB

english, 2008

23

Dynamical, spectroscopic and computational imaging of bond breaking in photodissociation: roaming and role of conical intersections

Nakamura, Masaaki, Tsai, Po-Yu, Kasai, Toshio, Lin, King-Chuen, Palazzetti, Federico, Lombardi, Andrea, Aquilanti, Vincenzo

Journal:

Faraday Discussions

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

24

TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes

Latouche, Camille, Skouteris, Dimitrios, Palazzetti, Federico, Barone, Vincenzo

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 973 KB

english, 2015

25

A quantum chemical study of H[sub 2]S[sub 2]: Intramolecular torsional mode and intermolecular interactions with rare gases

Maciel, Glauciete S., Barreto, Patricia R. P., Palazzetti, Federico, Lombardi, Andrea, Aquilanti, Vincenzo

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 2.16 MB

english, 2008

26

Rovibrationally Excited Molecules on the Verge of a Triple Breakdown: Molecular and Roaming Mechanisms in the Photodecomposition of Methyl Formate

Lombardi, Andrea, Palazzetti, Federico, Aquilanti, Vincenzo, Li, Hou-Kuan, Tsai, Po-Yu, Kasai, Toshio, Lin, King-Chuen

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 2.87 MB

english, 2016

27

Hexapole-Oriented Asymmetric-Top Molecules and Their Stereodirectional Photodissociation Dynamics

Nakamura, Masaaki, Yang, Shiun-Jr., Tsai, Po-Yu, Kasai, Toshio, Lin, King-Chuen, Che, Dock-Chil, Lombardi, Andrea, Palazzetti, Federico, Aquilanti, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 2.26 MB

english, 2016

28

Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials

Albernaz, Alessandra F., Aquilanti, Vincenzo, Barreto, Patricia R. P., Caglioti, Concetta, Cruz, Ana Claudia P. S., Grossi, Gaia, Lombardi, Andrea, Palazzetti, Federico

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 4.83 MB

english, 2016

29

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016) - Athens, Greece (17–20 March 2016)] - Rotational state-selection and alignment of chiral molecules by electrostatic hexapoles

Palazzetti, Federico, Lombardi, Andrea, Nakamura, Masaaki, Yang, Shiun-Jr., Kasai, Toshio, Lin, King-Chuen, Tsai, Po-Yu, Che, Dock-Chil

Year:

2016

Language:

english

File:

PDF, 340 KB

english, 2016

30

AIP Conference Proceedings [AIP Publishing LLC INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015) - Athens, Greece (20–23 March 2015)] - Photodissociation of methyl formate: Conical intersections, roaming and triple fragmentation

Lin, King-Chuen, Tsai, Po-Yu, Chao, Meng-Hsuan, Kasai, Toshio, Lombardi, Andrea, Palazzetti, Federico, Aquilanti, Vincenzo

Year:

2015

Language:

english

File:

PDF, 603 KB

english, 2015

31

AIP Conference Proceedings [AIP Publishing LLC INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015) - Athens, Greece (20–23 March 2015)] - Stereodynamics: From elementary processes to macroscopic chemical reactions

Kasai, Toshio, Che, Dock-Chil, Tsai, Po-Yu, Lin, King-Chuen, Palazzetti, Federico, Aquilanti, Vincenzo

Year:

2015

Language:

english

File:

PDF, 428 KB

english, 2015

32

Models of Aged Magnesium–Silicate–Hydrate Cements Based on the Lizardite and Talc Crystals: A Periodic DFT-GIPAW Investigation

Pedone, Alfonso, Palazzetti, Federico, Barone, Vincenzo

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 2.19 MB

english, 2017

33

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016) - Athens, Greece (17–20 March 2016)] - Stereodirectional photodynamics: Experimental and theoretical perspectives

Palazzetti, Federico, Lombardi, Andrea, Yang, Shiun-Jr., Nakamura, Masaaki, Kasai, Toshio, Lin, King-Chuen, Che, Dock-Chil, Tsai, Po-Yu

Year:

2016

Language:

english

File:

PDF, 433 KB

english, 2016

34

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016) - Athens, Greece (17–20 March 2016)] - Spherical and hyperspherical harmonics representation of van der Waals aggregates

Lombardi, Andrea, Palazzetti, Federico, Aquilanti, Vincenzo, Grossi, Gaia, Albernaz, Alessandra F., Barreto, Patricia R. P., Cruz, Ana Claudia P. S.

Year:

2016

Language:

english

File:

PDF, 203 KB

english, 2016

35

Stereodirectional images of molecules oriented by a variable-voltage hexapolar field: Fragmentation channels of 2-bromobutane electronically excited at two photolysis wavelengths

Nakamura, Masaaki, Yang, Shiun-Jr, Lin, King-Chuen, Kasai, Toshio, Che, Dock-Chil, Lombardi, Andrea, Palazzetti, Federico, Aquilanti, Vincenzo

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 5.81 MB

english, 2017

36

The spherical-harmonics representation for the interaction between diatomic molecules: The general case and applications to CO – CO and CO – HF

Barreto, Patricia R.P., Cruz, Ana Claudia P.S., Barreto, Rodrigo L.P., Palazzetti, Federico, Albernaz, Alessandra F., Lombardi, Andrea, Maciel, Glauciete S., Aquilanti, Vincenzo

Journal:

Journal of Molecular Spectroscopy

Year:

2017

Language:

english

File:

PDF, 1.86 MB

english, 2017

37

Gas phase Boudouard reactions involving singlet–singlet and singlet–triplet CO vibrationally excited states: implications for the non-equilibrium vibrational kinetics of CO/CO2 plasmas

Barreto, Patricia R. P., Euclides, Henrique de O., Albernaz, Alessandra F., Aquilanti, Vincenzo, Capitelli, Mario, Grossi, Gaia, Lombardi, Andrea, Macheret, Sergey, Palazzetti, Federico

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2017

Language:

english

File:

PDF, 688 KB

english, 2017

38

AIP Conference Proceedings [Author(s) PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017) - Thessaloniki, Greece (21–25 April 2017)] - The astrochemical observatory: Computational and theoretical focus on molecular chirality changing torsions around O – O and S – S bonds

Aquilanti, Vincenzo, Caglioti, Concetta, Casavecchia, Piergiorgio, Grossi, Gaia, Lombardi, Andrea, Palazzetti, Federico, Pirani, Fernando

Year:

2017

Language:

english

File:

PDF, 243 KB

english, 2017

39

AIP Conference Proceedings [Author(s) PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017) - Thessaloniki, Greece (21–25 April 2017)] - Chirality in molecular collisions

Lombardi, Andrea, Palazzetti, Federico, Aquilanti, Vincenzo, Grossi, Gaia

Year:

2017

Language:

english

File:

PDF, 672 KB

english, 2017

40

Chirality in molecular collision dynamics

Lombardi, Andrea, Palazzetti, Federico

Journal:

Journal of Physics Condensed Matter

Year:

2018

Language:

english

File:

PDF, 1.96 MB

english, 2018

41

Transient isomers in the photodissociation of bromoiodomethane

Marcellini, Moreno, Nasedkin, Alexandr, Zietz, Burkhard, Petersson, Jonas, Vincent, Jonathan, Palazzetti, Federico, Malmerberg, Erik, Kong, Qingyu, Wulff, Michael, van der Spoel, David, Neutze, Richar

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.46 MB

english, 2018

42

Alignment and Chirality in Gaseous Flows

LOMBARDI, Andrea, MACIEL, Glauciete S., PALAZZETTI, Federico, GROSSI, Gaia, AQUILANTI, Vincenzo

Journal:

Journal of the Vacuum Society of Japan

Year:

2010

Language:

english

File:

PDF, 671 KB

english, 2010

43

INTRODUCTION

Lombardi, Andrea, Palazzetti, Federico

Journal:

Rendiconti Lincei. Scienze Fisiche e Naturali (Accademia Nazionale dei Lincei)

Year:

2018

Language:

english

File:

PDF, 445 KB

english, 2018

44

Roaming signature in photodissociation of carbonyl compounds

Lin, King-Chuen, Tsai, Po-Yu, Chao, Meng-Hsuan, Nakamura, Masaaki, Kasai, Toshio, Lombardi, Andrea, Palazzetti, Federico, Aquilanti, Vincenzo

Journal:

International Reviews in Physical Chemistry

Year:

2018

Language:

english

File:

PDF, 4.75 MB

english, 2018

45

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE 2018) - Thessaloniki, Greece (14–18 March 2018)] - The astrochemical observatory: The interaction between helium and the chiral molecule propylene oxide

Albernaz, Alessandra F., Barreto, Patricia R. P., Aquilanti, Vincenzo, Lombardi, Andrea, Palazzetti, Federico, Pirani, Fernando

Year:

2018

Language:

english

File:

PDF, 742 KB

english, 2018

46

Quadrilaterals on the square screen of their diagonals: Regge symmetries of quantum mechanical spin networks and Grashof classical mechanisms of four-bar linkages

Aquilanti, Vincenzo, Bitencourt, Ana Carla Peixoto, Caglioti, Concetta, dos Santos, Robenilson Ferreira, Lombardi, Andrea, Palazzetti, Federico, Ragni, Mirco

Journal:

Rendiconti Lincei. Scienze Fisiche e Naturali (Accademia Nazionale dei Lincei)

Year:

2019

Language:

english

File:

PDF, 1.87 MB

english, 2019

47

Stereodynamic Imaging of Bromine Atomic Photofragments Eliminated from 1-Bromo-2-Methylbutane Oriented via Hexapole State Selector

Nakamura, Masaaki, Chang, Hsiu-Pu, Lin, King-Chuen, Kasai, Toshio, Che, Dock-Chil, Palazzetti, Federico, Aquilanti, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2019

File:

PDF, 3.90 MB

2019

48

Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory

Rezende, Marcos Vinícius C. S., Coutinho, Nayara D., Palazzetti, Federico, Lombardi, Andrea, Carvalho-Silva, Valter Henrique

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.67 MB

english, 2019

49

Temperature dependence of rate constants for the H(D) + CH4 reaction in gas and aqueous phase: deformed Transition-State Theory study including quantum tunneling and diffusion effects

Sanches-Neto, Flávio O., Coutinho, Nayara D., Palazzetti, Federico, Carvalho-Silva, Valter H.

Journal:

Structural Chemistry

Year:

2019

Language:

english

File:

PDF, 698 KB

english, 2019

50

Temperature dependence of rate constants for the H(D) + CH4 reaction in gas and aqueous phase: deformed Transition-State Theory study including quantum tunneling and diffusion effects

Sanches-Neto, Flávio O., Coutinho, Nayara D., Palazzetti, Federico, Carvalho-Silva, Valter H.

Journal:

Structural Chemistry

Year:

2019

File:

PDF, 698 KB

2019

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