Detalhe da pesquisa
1.
Molecular Oxygen Trimer: Multiplet Structures and Stability.
Chemphyschem
; 24(23): e202300387, 2023 Dec 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-37675623
2.
Halogen bonding and rotational disorder in chlorine clathrate hydrate cages.
J Chem Phys
; 156(12): 124302, 2022 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35364889
3.
An unrestricted approach for the accurate calculation of the intermolecular potential of (O2)4: Implications for the solid epsilon phase.
J Chem Phys
; 154(10): 104307, 2021 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33722007
4.
Energy exchange rate coefficients from vibrational inelastic O2(Σg-3) + O2(Σg-3) collisions on a new spin-averaged potential energy surface.
J Chem Phys
; 154(6): 064304, 2021 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33588556
5.
Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T, P, and H Clathrate Cages.
J Phys Chem A
; 124(38): 7692-7709, 2020 Sep 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-32835474
6.
An unrestricted approach for the accurate calculation of the interaction potentials of open-shell monomers: The case of O2-O2.
J Chem Phys
; 152(18): 184304, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32414264
7.
Halogen Bonds in Clathrate Cages: A Real Space Perspective.
Chemphyschem
; 19(19): 2512-2517, 2018 10 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-29933510
8.
Nature of the guest-host interactions for dibromine in the T, P, and H clathrate cages.
J Chem Phys
; 147(15): 154301, 2017 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29055337
9.
Nature of the valence excited states of bromine in the T and P clathrate cages.
J Chem Phys
; 146(14): 144311, 2017 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28411608
10.
Communication: Evidence of halogen bonds in clathrate cages.
J Chem Phys
; 145(16): 161104, 2016 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27802633
11.
Ab initio study of the O4H(+) novel species: spectroscopic fingerprints to aid its observation.
Phys Chem Chem Phys
; 17(24): 16023-32, 2015 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26028209
12.
Performance of local correlation methods for halogen bonding: The case of Br2-(H2O)n,n = 4,5 clusters and Br2@5(12)6(2) clathrate cage.
J Chem Phys
; 143(9): 094305, 2015 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26342368
13.
Ground state analytical ab initio intermolecular potential for the Cl(2)-water system.
J Chem Phys
; 142(14): 144310, 2015 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25877581
14.
Communication: Ab initio study of O4H+: a tracer molecule in the interstellar medium?
J Chem Phys
; 141(8): 081101, 2014 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25172995
15.
Ab initio rovibrational structure of the lowest singlet state of O2-O2.
J Chem Phys
; 137(11): 114304, 2012 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22998259
16.
Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O(2)-O(2), N(2)-N(2) and O(2)-N(2).
J Comput Chem
; 32(2): 279-90, 2011 Jan 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-20645304
17.
A new ab initio potential energy surface for studying vibrational relaxation in NO(v) + NO collisions.
J Phys Chem A
; 115(13): 2892-9, 2011 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21410176
18.
Large shift and small broadening of Br2 valence band upon dimer formation with H2O: an ab initio study.
J Phys Chem A
; 115(23): 5983-91, 2011 Jun 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-21284388
19.
NeCl2 and ArCl2: transition from direct vibrational predissociation to intramolecular vibrational relaxation and electronic nonadiabatic effects.
J Phys Chem A
; 114(9): 3050-9, 2010 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-19754050
20.
Global ab initio potential energy surfaces for the O2(3Σg-)+O2(3Σg-) interaction.
J Chem Phys
; 133(12): 124311, 2010 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-20886936