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The last 5 uploaded publications
Accurate Computation of the Absorption Spectrum of Chlorophyll <i>a</i> with Pair Natural Orbital Coupled Cluster Methods
Abhishek Sirohiwal, Romain Berraud‐Pache, Frank Neese, Róbert Izsák, Dimitrios A. Pantazis (2020). Accurate Computation of the Absorption Spectrum of Chlorophyll <i>a</i> with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B, 124(40), pp. 8761-8771, DOI: 10.1021/acs.jpcb.0c05761.
Article170 days agoProtein Matrix Control of Reaction Center Excitation in Photosystem II
Abhishek Sirohiwal, Frank Neese, Dimitrios A. Pantazis (2020). Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society, 142(42), pp. 18174-18190, DOI: 10.1021/jacs.0c08526.
Article170 days agoHow Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center
Abhishek Sirohiwal, Frank Neese, Dimitrios A. Pantazis (2021). How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation, 17(3), pp. 1858-1873, DOI: 10.1021/acs.jctc.0c01152.
Article170 days agoChlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes
Abhishek Sirohiwal, Frank Neese, Dimitrios A. Pantazis (2021). Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes. Chemical Science, 12(12), pp. 4463-4476, DOI: 10.1039/d0sc06616h.
Article170 days agoMicrosolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer
Abhishek Sirohiwal, Frank Neese, Dimitrios A. Pantazis (2019). Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society, 141(7), pp. 3217-3231, DOI: 10.1021/jacs.8b13123.
Article170 days ago