de Wergifosse M - Search Results

1

The eXact integral simplified time-dependent density functional theory (XsTD-DFT).

de Wergifosse M, Grimme S. de Wergifosse M, et al. J Chem Phys. 2024 May 28;160(20):204110. doi: 10.1063/5.0206380. J Chem Phys. 2024. PMID: 38805556

2

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability.

de Wergifosse M, Grimme S. de Wergifosse M, et al. J Chem Phys. 2018 Jul 14;149(2):024108. doi: 10.1063/1.5037665. J Chem Phys. 2018. PMID: 30007395

3

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra.

de Wergifosse M, Grimme S. de Wergifosse M, et al. J Chem Phys. 2019 Mar 7;150(9):094112. doi: 10.1063/1.5080199. J Chem Phys. 2019. PMID: 30849880

4

A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals.

de Wergifosse M, Bannwarth C, Grimme S. de Wergifosse M, et al. J Phys Chem A. 2019 Jul 11;123(27):5815-5825. doi: 10.1021/acs.jpca.9b03176. Epub 2019 Jun 26. J Phys Chem A. 2019. PMID: 31199632

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. de Wergifosse M, et al. J Phys Chem A. 2019 Nov 14;123(45):9828-9839. doi: 10.1021/acs.jpca.9b08474. Epub 2019 Nov 5. J Phys Chem A. 2019. PMID: 31633918

6

Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation.

de Wergifosse M, Seibert J, Grimme S. de Wergifosse M, et al. J Chem Phys. 2020 Aug 28;153(8):084116. doi: 10.1063/5.0020543. J Chem Phys. 2020. PMID: 32872862

7

Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory.

de Wergifosse M, Beaujean P, Grimme S. de Wergifosse M, et al. J Phys Chem A. 2022 Oct 20;126(41):7534-7547. doi: 10.1021/acs.jpca.2c02395. Epub 2022 Oct 6. J Phys Chem A. 2022. PMID: 36201255

8

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A.

Seibert J, Champagne B, Grimme S, de Wergifosse M. Seibert J, et al. Among authors: de wergifosse m. J Phys Chem B. 2020 Apr 2;124(13):2568-2578. doi: 10.1021/acs.jpcb.0c00643. Epub 2020 Mar 23. J Phys Chem B. 2020. PMID: 32148035

9

A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties.

de Wergifosse M, Grimme S. de Wergifosse M, et al. J Chem Theory Comput. 2020 Dec 8;16(12):7709-7720. doi: 10.1021/acs.jctc.0c00990. Epub 2020 Nov 17. J Chem Theory Comput. 2020. PMID: 33201693

10

Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties.

de Wergifosse M, Grimme S. de Wergifosse M, et al. J Phys Chem A. 2021 May 13;125(18):3841-3851. doi: 10.1021/acs.jpca.1c02362. Epub 2021 Apr 30. J Phys Chem A. 2021. PMID: 33928774

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