| 1 |
Density Functional Theory Investigation of the Binding of ThioTEPA to Purine Bases: Thermodynamics and Bond Evolution Theory Analysis
Cherni E, Adjieufack AI, Champagne B, Abderrabba M, Ayadi S, Liegeois V
Journal of Physical Chemistry A, 124(20), 4068, 2020 |
| 2 |
Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A
Seibert J, Champagne B, Grimme S, de Wergifosse M
Journal of Physical Chemistry B, 124(13), 2568, 2020 |
| 3 |
Second-Order Nonlinear Optical Properties of an Amphiphilic Dye Embedded in a Lipid Bilayer. A Combined Molecular Dynamics-Quantum Chemistry Study
Bouquiaux C, Tonnele C, Castet F, Champagne B
Journal of Physical Chemistry B, 124(11), 2101, 2020 |
| 4 |
Theoretical Assessment of the Second-Order Nonlinear Optical Responses of Lindqvist-Type Organoimido Polyoxometalates
Rtibi E, Abderrabba M, Ayadi S, Champagne B
Inorganic Chemistry, 58(16), 11210, 2019 |
| 5 |
Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study
de Wergifosse M, Seibert J, Champagne B, Grimme S
Journal of Physical Chemistry A, 123(45), 9828, 2019 |
| 6 |
All-polymer solar cells based on photostable bis(perylene diimide) acceptor polymers
Lenaerts R, Cardeynaels T, Sudakov I, Kesters J, Verstappen P, Manca J, Champagne B, Lutsen L, Vanderzande D, Vandewal K, Goovaerts E, Maes W
Solar Energy Materials and Solar Cells, 196, 178, 2019 |
| 7 |
DFT Investigation of the Diastereoselectivity of the MX2 and MX3 Lewis-Acid-Catalyzed Mukaiyama Aldol Reaction between C,O,O-Tris(trimethy lsilyl)ketene Acetal and Aldehydes
Mohamed SH, Champagne B, Trabelsi M
Journal of Physical Chemistry A, 122(8), 1938, 2018 |
| 8 |
Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study
Louant O, Champagne B, Liegeois V
Journal of Physical Chemistry A, 122(4), 972, 2018 |
| 9 |
Predicting Keto-Enol Equilibrium from Combining UV/Visible Absorption Spectroscopy with Quantum Chemical Calculations of Vibronic Structures for Many Excited States. A Case Study on Salicylideneanilines
Zutterman F, Louant O, Mercier G, Leyssens T, Champagne B
Journal of Physical Chemistry A, 122(24), 5370, 2018 |
| 10 |
Intramolecular [3+2] Cycloaddition Reactions of Unsaturated Nitrile Oxides. A Study from the Perspective of Bond Evolution Theory (BET)
Adjieufack AI, Liegeois V, Mboumbouo IN, Mbadcam JK, Champagne B
Journal of Physical Chemistry A, 122(37), 7472, 2018 |
