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1.
Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem.
Phys Chem Chem Phys
; 26(10): 8094-8105, 2024 Mar 06.
Article
in English
| MEDLINE | ID: mdl-38384253
2.
Are Redox-active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent?
Angew Chem Int Ed Engl
; : e202406299, 2024 May 21.
Article
in English
| MEDLINE | ID: mdl-38772710
3.
Concerted versus stepwise proton transfer reactions in the [2, 2'-bipyridyl]-3-3'-diol molecule: A static and dynamic ab-initio investigation.
J Comput Chem
; 44(30): 2308-2318, 2023 Nov 15.
Article
in English
| MEDLINE | ID: mdl-37584183
4.
DockSurf: A Molecular Modeling Software for the Prediction of Protein/Surface Adhesion.
J Chem Inf Model
; 63(16): 5220-5231, 2023 08 28.
Article
in English
| MEDLINE | ID: mdl-37579187
5.
SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional.
J Chem Phys
; 159(23)2023 Dec 21.
Article
in English
| MEDLINE | ID: mdl-38099547
6.
Double Hybrids and Noncovalent Interactions: How Far Can We Go?
J Phys Chem A
; 126(16): 2590-2599, 2022 Apr 28.
Article
in English
| MEDLINE | ID: mdl-35438491
7.
Tackling an accurate description of molecular reactivity with double-hybrid density functionals.
J Chem Phys
; 156(16): 161101, 2022 Apr 28.
Article
in English
| MEDLINE | ID: mdl-35490016
8.
Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals.
J Comput Chem
; 42(14): 970-981, 2021 05 30.
Article
in English
| MEDLINE | ID: mdl-33748983
9.
On the Supra-LUMO Interaction: Case Study of a Sudden Change of Electronic Structure as a Functional Emergence.
Chemistry
; 27(71): 17889-17899, 2021 Dec 20.
Article
in English
| MEDLINE | ID: mdl-34761431
10.
Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach.
J Org Chem
; 86(8): 5538-5545, 2021 Apr 16.
Article
in English
| MEDLINE | ID: mdl-33822605
11.
Triangulenium dyes: the comprehensive photo-absorption and emission story of a versatile family of chromophores.
Phys Chem Chem Phys
; 22(36): 20673-20684, 2020 Sep 23.
Article
in English
| MEDLINE | ID: mdl-32895673
12.
Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter.
J Chem Phys
; 152(24): 244124, 2020 Jun 28.
Article
in English
| MEDLINE | ID: mdl-32610956
13.
Cooperativity in a cycloalkane-1,2/1,3-polyol corona: Topological hydrogen bonding in 1,2-diol motifs.
Magn Reson Chem
; 58(10): 957-968, 2020 10.
Article
in English
| MEDLINE | ID: mdl-32529717
14.
Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases.
J Phys Chem A
; 123(46): 10040-10046, 2019 Nov 21.
Article
in English
| MEDLINE | ID: mdl-31596087
15.
sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations.
J Chem Phys
; 151(21): 211104, 2019 Dec 07.
Article
in English
| MEDLINE | ID: mdl-31822105
16.
Range-separated hybrid density functionals made simple.
J Chem Phys
; 150(20): 201102, 2019 May 28.
Article
in English
| MEDLINE | ID: mdl-31153220
17.
Studies on the Enantioselective Iminium Ion Trapping of Radicals Triggered by an Electron-Relay Mechanism.
J Am Chem Soc
; 139(12): 4559-4567, 2017 03 29.
Article
in English
| MEDLINE | ID: mdl-28281754
18.
Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.
J Comput Chem
; 38(17): 1509-1514, 2017 06 30.
Article
in English
| MEDLINE | ID: mdl-28394021
19.
Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.
Acc Chem Res
; 49(8): 1503-13, 2016 08 16.
Article
in English
| MEDLINE | ID: mdl-27494122
20.
Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors.
J Phys Chem A
; 121(40): 7543-7549, 2017 Oct 12.
Article
in English
| MEDLINE | ID: mdl-28895739