User profiles for T. J. Zuehlsdorff
Tim J ZuehlsdorffAssistant Professor in Chemistry, Oregon State University Verified email at oregonstate.edu Cited by 965 |
Modeling absorption spectra of molecules in solution
TJ Zuehlsdorff, CM Isborn - International Journal of Quantum …, 2019 - Wiley Online Library
The presence of solvent tunes many properties of a molecule, such as its ground and excited
state geometry, dipole moment, excitation energy, and absorption spectrum. Because the …
state geometry, dipole moment, excitation energy, and absorption spectrum. Because the …
Vibronic and environmental effects in simulations of optical spectroscopy
Including both environmental and vibronic effects is important for accurate simulation of optical
spectra, but combining these effects remains computationally challenging. We outline two …
spectra, but combining these effects remains computationally challenging. We outline two …
The ONETEP linear-scaling density functional theory program
We present an overview of the ONETEP program for linear-scaling density functional theory
(DFT) calculations with large basis set (planewave) accuracy on parallel computers. The …
(DFT) calculations with large basis set (planewave) accuracy on parallel computers. The …
[HTML][HTML] Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution
TJ Zuehlsdorff, CM Isborn - The Journal of chemical physics, 2018 - pubs.aip.org
The correct treatment of vibronic effects is vital for the modeling of absorption spectra of many
solvated dyes. Vibronic spectra for small dyes in solution can be easily computed within …
solvated dyes. Vibronic spectra for small dyes in solution can be easily computed within …
Hypsochromically‐shifted Emission of Metal‐organic Frameworks Generated through Post‐synthetic Ligand Reduction
…, WF Stickle, JA Reimer, TJ Zuehlsdorff… - Angewandte Chemie …, 2023 - Wiley Online Library
Luminescent materials with tunable emission are becoming increasingly desirable as we
move towards needing efficient Light Emitting Diodes (LEDs) for displays. Key to developing …
move towards needing efficient Light Emitting Diodes (LEDs) for displays. Key to developing …
Designing dual-functional metal–organic frameworks for photocatalysis
…, KA Goulas, WF Stickle, TJ Zuehlsdorff… - Chemistry of …, 2022 - ACS Publications
Hydrogen (H 2 ) is an ideal alternative to fossil fuels as it is sustainable and environmentally
friendly. Hydrogen production using semiconductor-based materials has been extensively …
friendly. Hydrogen production using semiconductor-based materials has been extensively …
Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
TJ Zuehlsdorff, PD Haynes, MC Payne… - The Journal of Chemical …, 2017 - pubs.aip.org
The solvatochromic shift, as well as the change in colour of the simple organic dye nile red,
is studied in two polar and two non-polar solvents in the context of large-scale time-…
is studied in two polar and two non-polar solvents in the context of large-scale time-…
Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches
Simulating optical spectra in the condensed phase remains a challenge for theory due to the
need to capture spectral signatures arising from anharmonicity and dynamical effects, such …
need to capture spectral signatures arising from anharmonicity and dynamical effects, such …
Solvent effects on electronic excitations of an organic chromophore
In this work we study the solvatochromic shift of a selected low-energy excited state of alizarin
in water by using a linear-scaling implementation of large-scale time-dependent density …
in water by using a linear-scaling implementation of large-scale time-dependent density …
Linear-scaling time-dependent density-functional theory in the linear response formalism
We present an implementation of time-dependent density-functional theory (TDDFT) in the
linear response formalism enabling the calculation of low energy optical absorption spectra …
linear response formalism enabling the calculation of low energy optical absorption spectra …