Related references
Note: Only part of the references are listed.Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles
Denis G. Artiukhin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2020)
15N photo-CIDNP MAS NMR analysis of a bacterial photosynthetic reaction center of Rhodobacter sphaeroides wildtype
Shubhajit Paul et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations
Denis G. Artiukhin et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
SERENITY: A Subsystem Quantum Chemistry Program
Jan P. Unsleber et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
Photochemically induced dynamic nuclear polarization NMR on photosystem II: donor cofactor observed in entire plant
Geertje J. Janssen et al.
SCIENTIFIC REPORTS (2018)
Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models
Denis G. Artiukhin et al.
PHOTOCHEMISTRY AND PHOTOBIOLOGY (2017)
Primary Charge Separation in the Photosystem II Reaction Center Revealed by a Global Analysis of the Two-dimensional Electronic Spectra
Hong-Guang Duan et al.
SCIENTIFIC REPORTS (2017)
Analysis of electron donors in photosystems in oxygenic photosynthesis by photo-CIDNP MAS NMR
M. Najdanova et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY (2015)
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems
Maximilian Kubillus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Describing long-range charge-separation processes with subsystem density-functional theory
Alisa Solovyeva et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
Michele Pavanello et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Parametrization and Benchmark of DFTB3 for Organic Molecules
Michael Gaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite
Mirko Franchini et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Charge separation in Photosystem II: A comparative and evolutionary overview
Tanai Cardona et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2012)
Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model
Alisa Solovyeva et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Range-Separated Exchange Functionals with Slater-Type Functions
Michael Seth et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Mechanism and Reaction Coordinate of Directional Charge Separation in Bacterial Reaction Centers
Thomas J. Eisenmayer et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Electron Spin Density Distribution in the Special Pair Triplet of Rhodobacter sphaeroides R26 Revealed by Magnetic Field Dependence of the Solid-State Photo-CIDNP Effect
Smitha Surendran Thamarath et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Modelling charge transfer reactions with the frozen density embedding formalism
Michele Pavanello et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Nonorthogonality Problem and Effective Electronic Coupling Calculation: Application to Charge Transfer in π-Stacks Relevant to Biochemistry and Molecular Electronics
Agostino Migliore
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Software News and Updates PyADF - A Scripting Framework for Multiscale Quantum Chemistry
Christoph R. Jacob et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å
Yasufumi Umena et al.
NATURE (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Observation of the solid-state photo-CIDNP effect in entire cells of cyanobacteria Synechocystis
Geertje J. Janssen et al.
PHOTOSYNTHESIS RESEARCH (2010)
First Principles Effective Electronic Couplings for Hole Transfer in Natural and Size-Expanded DNA
Agostino Migliore et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Differential Charge Polarization of Axial Histidines in Bacterial Reaction Centers Balances the Asymmetry of the Special Pair
A. Alia et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
The electronic structure of the primary electron donor of reaction centers of purple bacteria at atomic resolution as observed by photo-CIDNP 13C NMR
Eugenio Daviso et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and Moller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches
Ambili S. Menon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Signals in solid-state photochemically induced dynamic nuclear polarization recover faster than signals obtained with the longitudinal relaxation time
Anna Diller et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
15N photochemically induced dynamic nuclear polarization magic-angle spinning NMR analysis of the electron donor of photosystem II
Anna Diller et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Evaluation of ⟨S2⟩ in density functional theory
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Development of exchange-correlation functionals with minimal many-electron self-interaction error
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Many-electron self-interaction error in approximate density functionals
Paula Mori-Sanchez et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases
Gongyi Hong et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Spin states in polynuclear clusters:: The [Fe2O2] core of the methane monooxygenase active site
Carmen Herrmann et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Analysis of the spin-polarized electron spin echo of the [P700+A1-] radical pair of photosystem I indicates that both reaction center Subunits are competent in electron transfer in cyanobacteria, green algae, and higher plants
Stefano Santabarbara et al.
BIOCHEMISTRY (2006)
Magnetic field dependence of photo-CIDNP MAS NMR on photosynthetic reaction centers of Rhodobacter sphaeroides WT
S Prakash et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Bidirectional electron transfer in photosystem I: Direct evidence from high-frequency time-resolved EPR spectroscopy
OG Poluektov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Photo-CIDNP solid-state NMR on photosystems I and II: What makes P680 special?
A Diller et al.
PHOTOSYNTHESIS RESEARCH (2005)
Comparative analysis of local spin definitions - 034102
C Herrmann et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
AD Mackerell et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Photochemically induced dynamic nuclear polarization in photosystem I of plants observed by 13C magic-angle spinning NMR
Alia et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Photochemically induced dynamic nuclear polarisation in entire bacterial photosynthetic units observed by 13C magic-angle spinning NMR
S Prakash et al.
JOURNAL OF MOLECULAR STRUCTURE (2003)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Optimized slater-type basis sets for the elements 1-118
E Van Lenthe et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Interactions between lipids and bacterial reaction centers determined by protein crystallography
A Camara-Artigas et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
13C MAS NMR and photo-CIDNP reveal a pronounced asymmetry in the electronic ground state of the special pair of Rhodobacter sphaeroides reaction centers
EAM Schulten et al.
BIOCHEMISTRY (2002)
The effect of axial Mg ligation on the geometry and spin density distribution of chlorophyll and bacteriochlorophyll cation free radical models: A density functional study
PJ O'Malley et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Three-dimensional structure of cyanobacterial photosystem I at 2.5 Å resolution
P Jordan et al.
NATURE (2001)
Influence of the axial ligands on the spectral properties of P700 of photosystem I: A study of site-directed mutants
L Krabben et al.
BIOCHEMISTRY (2000)
Photochemically induced nuclear spin polarization in reaction centers of photosystem II observed by 13C-solid-state NMR reveals a strongly asymmetric electronic structure of the P•680+ primary donor chlorophyll
J Matysik et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)