Detalles de la búsqueda
1.
Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol.
J Chem Phys
; 159(2)2023 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-37428062
2.
Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene.
Phys Chem Chem Phys
; 24(6): 3804-3815, 2022 Feb 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-35084004
3.
Equilibrium Structure in the Presence of Methyl Internal Rotation: Microwave Spectroscopy and Quantum Chemistry Study of the Two Conformers of 2-Acetylfuran.
J Phys Chem A
; 125(23): 4986-4997, 2021 Jun 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-34080419
4.
How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2Oâ¯CO as an example.
J Chem Phys
; 154(19): 194302, 2021 May 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-34240896
5.
Accurate equilibrium structure of 3-aminophthalimide from gas electron diffraction and coupled-cluster computations and diverse structural effects due to electron density transfer.
Phys Chem Chem Phys
; 22(47): 27539-27546, 2020 Dec 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-33179653
6.
The puzzling hyper-fine structure and an accurate equilibrium geometry of succinic anhydride.
Phys Chem Chem Phys
; 22(9): 5170-5177, 2020 Mar 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-32083625
7.
The S-S Bridge: A Mixed Experimental-Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide.
Chemphyschem
; 20(3): 366-373, 2019 02 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-30476349
8.
How flexible is the disulfide linker? A combined rotational-computational investigation of diallyl disulfide.
Phys Chem Chem Phys
; 21(36): 19732-19736, 2019 Sep 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-31192318
9.
Experiment and theory at the convergence limit: accurate equilibrium structure of picolinic acid by gas-phase electron diffraction and coupled-cluster computations.
Phys Chem Chem Phys
; 20(15): 9787-9795, 2018 Apr 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-29564453
10.
Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane.
J Chem Phys
; 148(6): 064306, 2018 Feb 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-29448780
11.
N-Methyl Inversion and Accurate Equilibrium Structures in Alkaloids: Pseudopelletierine.
Chemistry
; 23(65): 16491-16496, 2017 Nov 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-28759141
12.
Axial-equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane.
Phys Chem Chem Phys
; 19(43): 29162-29169, 2017 Nov 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-29086779
13.
The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations.
Phys Chem Chem Phys
; 18(23): 15555-63, 2016 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-27212641
14.
Accurate Determination of Equilibrium Structure of 3-Aminophthalonitrile by Gas Electron Diffraction and Coupled-Cluster Computations: Structural Effects Due to Intramolecular Charge Transfer.
J Phys Chem A
; 120(44): 8853-8861, 2016 Nov 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-27797521
15.
Interplay of experiment and theory: high resolution infrared spectrum and accurate equilibrium structure of BF2OH.
Phys Chem Chem Phys
; 17(45): 30440-9, 2015 Nov 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-26509480
16.
Ab Initio Anharmonic Analysis of Vibrational Spectra of Uracil Using the Numerical-Analytic Implementation of Operator Van Vleck Perturbation Theory.
J Phys Chem A
; 119(25): 6723-37, 2015 Jun 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-26020099
17.
From the determination of the accurate equilibrium structure of 1-methylthymine by gas electron diffraction and coupled cluster computations to the observation of methylation and flexibility effects in pyrimidine nucleobases.
J Phys Chem A
; 119(1): 152-9, 2015 Jan 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-25514198
18.
Electron delocalization in polyenes: a semiexperimental equilibrium structure for (3E)-1,3,5-hexatriene and theoretical structures for (3Z,5Z)-, (3E,5E)-, and (3E,5Z)-1,3,5,7-octatetraene.
J Phys Chem A
; 119(1): 195-204, 2015 Jan 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-25465856
19.
Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: structure of molecules containing the OH or the CH3 group.
J Comput Chem
; 35(32): 2333-42, 2014 Dec 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-25327903
20.
Interplay of experiment and theory: determination of an accurate equilibrium structure of 1-methyluracil by the gas electron diffraction method and coupled-cluster computations.
J Phys Chem A
; 117(44): 11374-81, 2013 Nov 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-24168752