Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormaliza...

por Pantazis, Dimitrios A.
Publicado 2019

Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles

por Sirohiwal, Abhishek, Pantazis, Dimitrios A.
Publicado 2023

Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications

por Retegan, Marius, Pantazis, Dimitrios A.
Publicado 2016

Redox Isomerism in the S(3) State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory

por Drosou, Maria, Pantazis, Dimitrios A.
Publicado 2021

The Electronic Origin of Far‐Red‐Light‐Driven Oxygenic Photosynthesis

por Sirohiwal, Abhishek, Pantazis, Dimitrios A.
Publicado 2022

Functional Water Networks in Fully Hydrated Photosystem II

por Sirohiwal, Abhishek, Pantazis, Dimitrios A.
Publicado 2022

Triplet states in the reaction center of Photosystem II

por Bhattacharjee, Sinjini, Neese, Frank, Pantazis, Dimitrios A.
Publicado 2023

Density functional theory

por Orio, Maylis, Pantazis, Dimitrios A., Neese, Frank
Publicado 2009

Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer

por Sirohiwal, Abhishek, Neese, Frank, Pantazis, Dimitrios A.
Publicado 2019

Protein Matrix Control of Reaction Center Excitation in Photosystem II

por Sirohiwal, Abhishek, Neese, Frank, Pantazis, Dimitrios A.
Publicado 2020

How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center

por Sirohiwal, Abhishek, Neese, Frank, Pantazis, Dimitrios A.
Publicado 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

por Sirohiwal, Abhishek, Neese, Frank, Pantazis, Dimitrios A.
Publicado 2021

Orientational Jahn–Teller Isomerism in the Dark‐Stable State of Nature's Water Oxidase

por Drosou, Maria, Zahariou, Georgia, Pantazis, Dimitrios A.
Publicado 2021

Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics

por Drosou, Maria, Mitsopoulou, Christiana A., Pantazis, Dimitrios A.
Publicado 2022

Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants

por Gómez‐Piñeiro, Rogelio J., Pantazis, Dimitrios A., Orio, Maylis
Publicado 2020

Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation

por Zahariou, Georgia, Ioannidis, Nikolaos, Sanakis, Yiannis, Pantazis, Dimitrios A.
Publicado 2020

Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study

por Ghafarian Shirazi, Reza, Neese, Frank, Pantazis, Dimitrios A., Bistoni, Giovanni
Publicado 2019

Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin

por Schulz, Christine E., van Gastel, Maurice, Pantazis, Dimitrios A., Neese, Frank
Publicado 2021

Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?

por Drosou, Maria, Comas-Vilà, Gerard, Neese, Frank, Salvador, Pedro, Pantazis, Dimitrios A.
Publicado 2023

Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

por Stylianakis, Ioannis, Zervos, Nikolaos, Lii, Jenn-Huei, Pantazis, Dimitrios A., Kolocouris, Antonios
Publicado 2023