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PHYSICAL REVIEW LETTERS, ISSN 0031-9007, 02/2019, Volume 122, Issue 7, p. 073002
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2017, Volume 146, Issue 18, p. 184107
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 5, pp. 3454 - 3462
Photoinduced dynamics of the para-benzoquinone anion features a subtle interplay between autodetachment and non-adiabatic transitions involving a dense... 
MULTIREFERENCE | ENERGY | SHAPE | ATTACHMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | P-BENZOQUINONE | CHEMISTRY, PHYSICAL | STATE | PHOTODETACHMENT | MOTION COUPLED-CLUSTER | RESONANCES | 2ND-ORDER PERTURBATION-THEORY | Anions | Electronic structure | Ground state | Excitation spectra | Absorption spectra | Excitation | Manifolds (mathematics) | Channels
Journal Article
ISSN 1463-9076, 1/2016, Volume 18, Issue 5, pp. 3454 - 3462
Photoinduced dynamics of the para -benzoquinone anion features a subtle interplay between autodetachment and non-adiabatic transitions involving a dense... 
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 22, pp. 11642 - 11650
Redox reactions play a key role in various biological processes, including photosynthesis and respiration. Quantitative and predictive computational... 
Proteins | Polarization | Reduction | Redox reactions | Computer simulation | Computation | Macromolecules | Embedding | Biomolecules | Photosynthesis | Biological activity | Electrode potentials
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN 1948-7185, 03/2015, Volume 6, Issue 6, pp. 1053 - 1058
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 03/2015, Volume 6, Issue 6, pp. 1053 - 1058
Quinones are versatile biological electron acceptors and mobile electron carriers in redox processes. We present the first ab initio calculations of the width... 
autoionization | equation-of-motion coupled-cluster | complex absorbing potential | benzoquinone | photodetachment | resonances
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2013, Volume 117, Issue 46, pp. 11815 - 11822
Motivated by the discrepancies in recent experimental and theoretical studies of photodetachment from isolated model chromophores of the green fluorescent... 
Quantum Theory | Molecular Structure | Green Fluorescent Proteins - chemistry | Photochemical Processes | Detachment | Anions | Adiabatic flow | Computation | Photodetachment | Photoelectrons | Chromophores | Spectra
Journal Article
Annual Review of Physical Chemistry, ISSN 0066-426X, 5/2017, Volume 68, Issue 1, pp. 525 - 553
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 03/2010, Volume 12, Issue 10, pp. 2292 - 2307
Journal Article
by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article
ISSN 1463-9076, 6/2019, Volume 21, Issue 22, pp. 11642 - 1165
Redox reactions play a key role in various biological processes, including photosynthesis and respiration. Quantitative and predictive computational... 
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 09/2012, Volume 3, Issue 18, pp. 2726 - 2732
Benchmark calculations of the lowest ionized state of the (A:T)2 (mixed adenine–thymine) cluster at the geometry taken from the DNA X-ray structure are... 
Molecular Structure, Quantum Chemistry, and General Theory | General Theory | Quantum Chemistry | Molecular Structure
Journal Article
Chemical Reviews, ISSN 0009-2665, 01/2017, Volume 117, Issue 2, pp. 758 - 795
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 07/2016, Volume 7, Issue 13, pp. 2490 - 2495
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 02/2016, Volume 18, Issue 5, pp. 3454 - 3462
Photoinduced dynamics of the para-benzoquinone anion features a subtle interplay between autodetachment and non-adiabatic transitions involving a dense... 
Journal Article