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1

Charges derived from electrostatic potentials: Exploring dependence on theory and geometry optimization levels for dipole moments

Glauciete S. Maciel, Edgardo Garcia

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 270 KB

english, 2005

2

Study of charges transferability for use in force fields

Glauciete S. Maciel, Edgardo Garcia

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 168 KB

english, 2006

3

Studies of the dynamics around the O–O bond: Orthogonal local modes of hydrogen peroxide

Glauciete S. Maciel, Ana Carla P. Bitencourt, Mirco Ragni, Vincenzo Aquilanti

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 262 KB

english, 2006

4

Alkyl peroxides: Effect of substituent groups on the torsional mode around the OO bond

Glauciete S. Maciel, Ana Carla P. Bitencourt, Mirco Ragni, Vincenzo Aquilanti

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 376 KB

english, 2007

5

Quantum chemical and dynamical approaches to intra and intermolecular kinetics: The CnH2nO (n = 1, 2, 3) molecules

Munusamy Elango, Glauciete S. Maciel, Andrea Lombardi, Simonetta Cavalli, Vincenzo Aquilanti

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 465 KB

english, 2011

6

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

7

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

8

Experimental benchmarks and phenomenology of interatomic forces: open-shell and electronic anisotropy effects

Pirani, Fernando, Maciel, Glauciete S., Cappelletti, David, Aquilanti, Vincenzo

Journal:

International Reviews in Physical Chemistry

Year:

2006

Language:

english

File:

PDF, 470 KB

english, 2006

9

Intramolecular Dynamics of RS−SR′ Systems (R, R′ = H, F, Cl, CH 3 , C 2 H 5 ): Torsional Potentials, Energy Levels, Partition Functions †

Aquilanti, Vincenzo, Ragni, Mirco, Bitencourt, Ana C. P., Maciel, Glauciete S., Prudente, Frederico V.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 287 KB

english, 2009

10

[Advances in Quantum Chemistry] Applications of Theoretical Methods to Atmospheric Science Volume 55 || Elementary Processes in Atmospheric Chemistry: Quantum Studies of Intermolecular Dimer Formation and Intramolecular Dynamics

Maciel, Glauciete S.

Year:

2008

Language:

english

File:

PDF, 191 KB

english, 2008

11

Quantum Study of Peroxidic Bonds and Torsional Levels for ROOR‘ Molecules (R, R‘ = H, F, Cl, NO, CN) †

Maciel, Glauciete S., Bitencourt, Ana Carla P., Ragni, Mirco, Aquilanti, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 179 KB

english, 2007

12

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

13

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

14

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

15

Level distributions, partition functions, and rates of chirality changing processes for the torsional mode around O–O bonds

Bitencourt, Ana C. P., Ragni, Mirco, Maciel, Glauciete S., Aquilanti, Vincenzo, Prudente, Frederico V.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 544 KB

english, 2008

16

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

17

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

18

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

19

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

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