Detalhe da pesquisa
1.
Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations.
J Comput Chem
; 45(5): 274-283, 2024 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37792345
2.
Fragments-in-fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters.
J Comput Chem
; 44(23): 1861-1874, 2023 Sep 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37191018
3.
One-pot C-C, C-N, and C-S bond construction for synthesis of 3-sulfenylindoles directly from unactivated anilines involving dual palladium catalysis and mechanistic insights from DFT.
Org Biomol Chem
; 21(4): 838-845, 2023 Jan 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-36602157
4.
Two-Step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters.
J Phys Chem A
; 127(5): 1219-1232, 2023 Feb 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36705264
5.
On the Short-Range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters.
J Phys Chem A
; 127(20): 4394-4406, 2023 May 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-37186960
6.
Energetic Ordering of Hydrogen Bond Strengths in Methanol-Water Clusters: Insights via Molecular Tailoring Approach.
Chemphyschem
; 23(10): e202200143, 2022 05 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-35302702
7.
Hydration shell model for expeditious and reliable individual hydrogen bond energies in large water clusters.
Phys Chem Chem Phys
; 24(25): 15462-15473, 2022 Jun 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-35713014
8.
Appraisal of individual hydrogen bond strengths and cooperativity in ammonia clusters via a molecular tailoring approach.
Phys Chem Chem Phys
; 23(32): 17224-17231, 2021 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34369546
9.
Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters.
J Phys Chem A
; 125(28): 6131-6140, 2021 Jul 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-34251827
10.
Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)n, n = 3 to 8, Revealed by the Molecular Tailoring Approach.
J Phys Chem A
; 125(40): 8836-8845, 2021 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34612647
11.
Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 8.
J Phys Chem A
; 124(33): 6699-6706, 2020 Aug 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-32786666