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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.
Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited States.
J Phys Chem A
; 127(48): 10189-10196, 2023 Dec 07.
Article
in English
| MEDLINE | ID: mdl-38011598
3.
Benchmarking DFT Functionals for Excited-State Calculations of Donor-Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing.
J Phys Chem A
; 127(21): 4743-4757, 2023 Jun 01.
Article
in English
| MEDLINE | ID: mdl-37196185
4.
Fluorescence limitations overcome by engineering light-matter interactions.
Nature
; 609(7927): 473-475, 2022 09.
Article
in English
| MEDLINE | ID: mdl-36104407
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.
Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials.
Angew Chem Int Ed Engl
; 62(38): e202305501, 2023 Sep 18.
Article
in English
| MEDLINE | ID: mdl-37449378
7.
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
8.
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
9.
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
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.
Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods.
J Phys Chem A
; 124(18): 3590-3600, 2020 May 07.
Article
in English
| MEDLINE | ID: mdl-32276537
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.
Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence.
Molecules
; 25(4)2020 Feb 24.
Article
in English
| MEDLINE | ID: mdl-32102355
14.
Charge transport parameters for carbon based nanohoops and donor-acceptor derivatives.
Phys Chem Chem Phys
; 21(4): 2057-2068, 2019 Jan 23.
Article
in English
| MEDLINE | ID: mdl-30638227
15.
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
16.
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
17.
Range-separated hybrid density functionals made simple.
J Chem Phys
; 150(20): 201102, 2019 May 28.
Article
in English
| MEDLINE | ID: mdl-31153220
18.
Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes.
Molecules
; 23(1)2018 Jan 07.
Article
in English
| MEDLINE | ID: mdl-29316675
19.
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
20.
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