Detalhe da pesquisa
1.
Methanediol from cloud-processed formaldehyde is only a minor source of atmospheric formic acid.
Proc Natl Acad Sci U S A
; 120(48): e2304650120, 2023 Nov 28.
Artigo
Inglês
| MEDLINE | ID: mdl-37988470
2.
Direct Probes of π-Delocalization in Prototypical Resonance-Stabilized Radicals: Hyperfine-Resolved Microwave Spectroscopy of Isotopic Propargyl and Cyanomethyl.
J Am Chem Soc
; 146(2): 1512-1521, 2024 Jan 17.
Artigo
Inglês
| MEDLINE | ID: mdl-38170910
3.
On the performance of composite schemes in determining equilibrium molecular structures.
J Comput Chem
; 45(16): 1419-1427, 2024 Jun 15.
Artigo
Inglês
| MEDLINE | ID: mdl-38450778
4.
Influence of fourth-order vibrational corrections on semi-experimental (reSE) structures of linear molecules.
J Chem Phys
; 160(1)2024 Jan 07.
Artigo
Inglês
| MEDLINE | ID: mdl-38174791
5.
Photodissociation of dicarbon: How nature breaks an unusual multiple bond.
Proc Natl Acad Sci U S A
; 118(52)2021 12 28.
Artigo
Inglês
| MEDLINE | ID: mdl-34930845
6.
Precise Equilibrium Structure of Benzene.
J Am Chem Soc
; 145(40): 21785-21797, 2023 Oct 11.
Artigo
Inglês
| MEDLINE | ID: mdl-37774420
7.
Connections between the accuracy of rotational constants and equilibrium molecular structures.
Phys Chem Chem Phys
; 25(3): 1421-1429, 2023 Jan 18.
Artigo
Inglês
| MEDLINE | ID: mdl-36562443
8.
Sub 20 cm-1 computational prediction of the CH bond energy - a case of systematic error in computational thermochemistry.
Phys Chem Chem Phys
; 25(32): 21162-21172, 2023 Aug 16.
Artigo
Inglês
| MEDLINE | ID: mdl-36200428
9.
Rotamers of Methanediol: Composite Ab Initio Predictions of Structures, Frequencies, and Rovibrational Constants.
J Phys Chem A
; 127(4): 924-937, 2023 Feb 02.
Artigo
Inglês
| MEDLINE | ID: mdl-36657011
10.
Relation Between Bond Angle and Carbon-Oxygen Stretching Frequencies in CO2-Containing Compounds.
J Phys Chem A
; 127(46): 9717-9722, 2023 Nov 23.
Artigo
Inglês
| MEDLINE | ID: mdl-37944122
11.
Calculated and Empirical Values of Vibronic Transition Dipole Moments of Reactive Chemical Intermediates for Determination of Concentrations.
J Phys Chem A
; 127(21): 4670-4681, 2023 Jun 01.
Artigo
Inglês
| MEDLINE | ID: mdl-37216680
12.
Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants.
J Chem Phys
; 158(4): 044301, 2023 Jan 28.
Artigo
Inglês
| MEDLINE | ID: mdl-36725515
13.
Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene.
J Chem Phys
; 158(24)2023 Jun 28.
Artigo
Inglês
| MEDLINE | ID: mdl-37352424
14.
Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation.
J Am Chem Soc
; 144(40): 18518-18525, 2022 Oct 12.
Artigo
Inglês
| MEDLINE | ID: mdl-36174230
15.
Mechanism, thermochemistry, and kinetics of the reversible reactions: C2H3 + H2 â C2H4 + H â C2H5.
Faraday Discuss
; 238(0): 405-430, 2022 Oct 21.
Artigo
Inglês
| MEDLINE | ID: mdl-35786720
16.
Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide-Multireference Character Thwarts a Full Analysis of All Isomers.
J Phys Chem A
; 126(26): 4132-4146, 2022 Jul 07.
Artigo
Inglês
| MEDLINE | ID: mdl-35758849
17.
Pure Rotational Spectroscopy of the CH2CN Radical Extended to the Sub-Millimeter Wave Spectral Region.
J Phys Chem A
; 126(41): 7502-7513, 2022 Oct 20.
Artigo
Inglês
| MEDLINE | ID: mdl-36198131
18.
PAH Growth in Flames and Space: Formation of the Phenalenyl Radical.
J Phys Chem A
; 126(1): 101-108, 2022 Jan 13.
Artigo
Inglês
| MEDLINE | ID: mdl-34936357
19.
Millimeter/Submillimeter-wave Spectroscopy and the Semi-experimental Equilibrium (reSE) Structure of 1H-1,2,4-Triazole (c-C2H3N3).
J Phys Chem A
; 126(44): 8196-8210, 2022 Nov 10.
Artigo
Inglês
| MEDLINE | ID: mdl-36314454
20.
Atomic isotropic hyperfine properties for first row elements (B-F) revisited.
J Chem Phys
; 156(3): 034304, 2022 Jan 21.
Artigo
Inglês
| MEDLINE | ID: mdl-35065572