E-LIB Suche - Ergebnisse für: Malrieu, Jean-Paul

1

On Entangled Singlet Pure Diradicals:

Trinquier, Georges ; David, Grégoire ; Veillon, Elohan.
The Journal of Physical Chemistry A. 128 (2024) 21 - p. 4252-4267 , 2024

Link: https://doi.org/10.1021/..

2

From complete to selected model spaces in determinant-based..:

Malrieu, Jean-Paul ; Heully, Jean-Louis
The Journal of Chemical Physics. 159 (2023) 3 - p. , 2023

Link: https://doi.org/10.1063/..

3

Difficulty of the evaluation of the barrier height of an op..:

David, Grégoire ; Ben Amor, Nadia ; Zeng, Tao...
The Journal of Chemical Physics. 156 (2022) 22 - p. , 2022

Link: https://doi.org/10.1063/..

4

Understanding the impact of correlation on bond length alte..:

Suaud, Nicolas ; Ben Amor, Nadia ; Guihéry, Nathalie.
Theoretical Chemistry Accounts. 140 (2021) 8 - p. , 2021

Link: https://doi.org/10.1007/..

5

Consistent spin decontamination of broken-symmetry calculat..:

David, Grégoire ; Trinquier, Georges ; Malrieu, Jean-Paul
The Journal of Chemical Physics. 153 (2020) 19 - p. , 2020

Link: https://doi.org/10.1063/..

6

Erratum: "Spin polarization as an electronic cooperative ef..:

Ben Amor, Nadia ; Trinquier, Georges ; Malrieu, Jean-Paul
The Journal of Chemical Physics. 153 (2020) 24 - p. , 2020

Link: https://doi.org/10.1063/..

7

Spin polarization as an electronic cooperative effect:

Ben Amor, Nadia ; Noûs, Camille ; Trinquier, Georges.
The Journal of Chemical Physics. 153 (2020) 4 - p. 044118 , 2020

Link: https://doi.org/10.1063/..

8

Improved evaluation of spin-polarization energy contributio..:

David, Grégoire ; Ferré, Nicolas ; Trinquier, Georges.
The Journal of Chemical Physics. 153 (2020) 5 - p. , 2020

Link: https://doi.org/10.1063/..

9

Quantum Package 2.0: An Open-Source Determinant-Driven Suit..:

Garniron, Yann ; Applencourt, Thomas ; Gasperich, Kevin...
Journal of Chemical Theory and Computation. 15 (2019) 6 - p. 3591-3609 , 2019

Link: https://doi.org/10.1021/..

10

Predicting the Open-Shell Character of Polycyclic Hydrocarb..:

Trinquier, Georges ; Malrieu, Jean-Paul
The Journal of Physical Chemistry A. 122 (2018) 4 - p. 1088-1103 , 2018

Link: https://doi.org/10.1021/..

11

Magnetic Coupling in the Ce(III) Dimer Ce2(COT)3:

Gendron, Frédéric ; Autschbach, Jochen ; Malrieu, Jean-Paul.
Inorganic Chemistry. 58 (2018) 1 - p. 581-593 , 2018

Link: https://doi.org/10.1021/..

12

Electronic Resonances and Gap Stabilization of Higher Acene..:

Krüger, Justus ; Eisenhut, Frank ; Skidin, Dmitry...
ACS Nano. 12 (2018) 8 - p. 8506-8511 , 2018

Link: https://doi.org/10.1021/..

13

Qualitative Views on the Polyradical Character of Long Acen..:

Trinquier, Georges ; David, Grégoire ; Malrieu, Jean-Paul
The Journal of Physical Chemistry A. 122 (2018) 34 - p. 6926-6933 , 2018

Link: https://doi.org/10.1021/..

14

Alternative definition of excitation amplitudes in multi-re..:

Garniron, Yann ; Giner, Emmanuel ; Malrieu, Jean-Paul.
The Journal of Chemical Physics. 146 (2017) 15 - p. , 2017

Link: https://doi.org/10.1063/..

15

Spreading out spin density in polyphenalenyl radicals:

Trinquier, Georges ; Malrieu, Jean-Paul
Phys. Chem. Chem. Phys.. 19 (2017) 40 - p. 27623-27642 , 2017

Link: https://doi.org/10.1039/..