Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems
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Title
Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems
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Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2023-11-06
DOI
10.1002/wcms.1695
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Note: Only part of the references are listed.- Electronic transition dipole moments from time-independent excited-state density-functional tight-binding
- (2023) Megan Y. Deshaye et al. JOURNAL OF CHEMICAL PHYSICS
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- (2022) Deyang Yu et al. Scientific Reports
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- (2022) Vincent Rodriguez et al. ACS Photonics
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- (2021) Kaichun Chen et al. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
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- Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A
- (2020) Jakob Seibert et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures
- (2020) Sarah Schmitz et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- Determination of Two-photon Absorption Cross-sections using Time-dependent Density Functional Theory Tight-binding: Application to Fluorescent Protein Chromophores
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- GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
- (2019) Christoph Bannwarth et al. Journal of Chemical Theory and Computation
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- (2019) Marc de Wergifosse et al. JOURNAL OF CHEMICAL PHYSICS
- Structure Optimisation of large Transition Metal Complexes with extended Tight-Binding Methods
- (2019) Markus Bursch et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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- (2019) Eike Caldeweyher et al. JOURNAL OF CHEMICAL PHYSICS
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- (2019) Roberto Di Remigio et al. Journal of Chemical Theory and Computation
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- Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths
- (2018) Maarten T. P. Beerepoot et al. Journal of Chemical Theory and Computation
- ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins
- (2018) Marc de Wergifosse et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Two photon spectroscopy and microscopy of the fluorescent flavoprotein, iLOV
- (2018) Rachael J. Homans et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix
- (2018) Seunghoon Lee et al. JOURNAL OF CHEMICAL PHYSICS
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- Degenerate Two-Photon Absorption in All-Trans Retinal: Nonlinear Spectrum and Theoretical Calculations
- (2010) M. G. Vivas et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Two-Photon Absorption Properties of Two-Dimensional π-Conjugated Chromophores: Combined Experimental and Theoretical Study
- (2010) Koji Ohta et al. JOURNAL OF PHYSICAL CHEMISTRY A
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