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The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy.
Phys Chem Chem Phys. 2023 May 31;25(21):14672-14685. doi: 10.1039/d2cp05991f.
Phys Chem Chem Phys. 2023.
PMID: 37211913
Review.
BODIPY-Based Photothermal Agents with Excellent Phototoxic Indices for Cancer Treatment.
Schneider L, Kalt M, Koch S, Sithamparanathan S, Villiger V, Mattiat J, Kradolfer F, Slyshkina E, Luber S, Bonmarin M, Maake C, Spingler B.
Schneider L, et al. Among authors: mattiat j.
J Am Chem Soc. 2023 Mar 1;145(8):4534-4544. doi: 10.1021/jacs.2c11650. Epub 2023 Feb 13.
J Am Chem Soc. 2023.
PMID: 36780327
Item in Clipboard
Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory.
Han R, Mattiat J, Luber S.
Han R, et al. Among authors: mattiat j.
Nat Commun. 2023 Jan 6;14(1):106. doi: 10.1038/s41467-022-35694-4.
Nat Commun. 2023.
PMID: 36609507
Free PMC article.
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Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory.
Mattiat J, Luber S.
Mattiat J, et al.
J Chem Theory Comput. 2022 Sep 13;18(9):5513-5526. doi: 10.1021/acs.jctc.2c00644. Epub 2022 Aug 30.
J Chem Theory Comput. 2022.
PMID: 36041170
Item in Clipboard
Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation.
Mattiat J, Luber S.
Mattiat J, et al.
J Chem Theory Comput. 2021 Jan 12;17(1):344-356. doi: 10.1021/acs.jctc.0c00755. Epub 2020 Dec 3.
J Chem Theory Comput. 2021.
PMID: 33269589
Item in Clipboard
Vibrational (resonance) Raman optical activity with real time time dependent density functional theory.
Mattiat J, Luber S.
Mattiat J, et al.
J Chem Phys. 2019 Dec 21;151(23):234110. doi: 10.1063/1.5132294.
J Chem Phys. 2019.
PMID: 31864258
Item in Clipboard
Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation.
Mattiat J, Luber S.
Mattiat J, et al.
J Chem Phys. 2018 Nov 7;149(17):174108. doi: 10.1063/1.5051250.
J Chem Phys. 2018.
PMID: 30409007
Item in Clipboard
Effects of tunnelling and asymmetry for system-bath models of electron transfer.
Mattiat J, Richardson JO.
Mattiat J, et al.
J Chem Phys. 2018 Mar 14;148(10):102311. doi: 10.1063/1.5001116.
J Chem Phys. 2018.
PMID: 29544261
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