标题
Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models
作者
关键词
-
出版物
PHOTOCHEMISTRY AND PHOTOBIOLOGY
Volume 93, Issue 3, Pages 815-833
出版商
Wiley
发表日期
2017-05-13
DOI
10.1111/php.12757
参考文献
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
- (2016) Stefan Knecht et al. CHIMIA
- Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
- (2016) Garnet Kin-Lic Chan et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-adapted matrix product states and operators
- (2016) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- The Delicate Balance of Static and Dynamic Electron Correlation
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- Automated Selection of Active Orbital Spaces
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- Tensor product methods and entanglement optimization forab initioquantum chemistry
- (2015) Szilárd Szalay et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- An efficient matrix product operator representation of the quantum chemical Hamiltonian
- (2015) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrix renormalization group with efficient dynamical electron correlation through range separation
- (2015) Erik Donovan Hedegård et al. JOURNAL OF CHEMICAL PHYSICS
- Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
- (2015) Francesco Aquilante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Analysis of electron donors in photosystems in oxygenic photosynthesis by photo-CIDNP MAS NMR
- (2015) M. Najdanova et al. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY
- Improved DFT Potential Energy Surfaces via Improved Densities
- (2015) Min-Cheol Kim et al. Journal of Physical Chemistry Letters
- Matrix product state applications for the ALPS project
- (2014) Michele Dolfi et al. COMPUTER PHYSICS COMMUNICATIONS
- The density matrix renormalization group for ab initio quantum chemistry
- (2014) Sebastian Wouters et al. EUROPEAN PHYSICAL JOURNAL D
- Density matrix renormalization group forab initioCalculations and associated dynamic correlation methods: A review of theory and applications
- (2014) Takeshi Yanai et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals
- (2014) Vanessa Riffet et al. Journal of Chemical Theory and Computation
- State-Specific Embedding Potentials for Excitation-Energy Calculations
- (2013) Csaba Daday et al. Journal of Chemical Theory and Computation
- Multireference electron correlation methods with density matrix renormalisation group reference functions
- (2013) Yuki Kurashige MOLECULAR PHYSICS
- Spin in density-functional theory
- (2012) Christoph R. Jacob et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model
- (2012) Alisa Solovyeva et al. JOURNAL OF CHEMICAL PHYSICS
- Local relativistic exact decoupling
- (2012) Daoling Peng et al. JOURNAL OF CHEMICAL PHYSICS
- Range-Separated Exchange Functionals with Slater-Type Functions
- (2012) Michael Seth et al. Journal of Chemical Theory and Computation
- Accurate ab Initio Spin Densities
- (2012) Katharina Boguslawski et al. Journal of Chemical Theory and Computation
- A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency
- (2012) Andrew Kerridge PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Exact decoupling of the relativistic Fock operator
- (2012) Daoling Peng et al. THEORETICAL CHEMISTRY ACCOUNTS
- The Density Matrix Renormalization Group in Quantum Chemistry
- (2011) Garnet Kin-Lic Chan et al. Annual Review of Physical Chemistry
- Modelling charge transfer reactions with the frozen density embedding formalism
- (2011) Michele Pavanello et al. JOURNAL OF CHEMICAL PHYSICS
- Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes
- (2011) Katharina Boguslawski et al. Journal of Chemical Theory and Computation
- Multiwfn: A multifunctional wavefunction analyzer
- (2011) Tian Lu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- New electron correlation theories for transition metal chemistry
- (2011) Konrad H. Marti et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Construction of an optimal GGA functional for molecules and solids
- (2011) Philipp Haas et al. PHYSICAL REVIEW B
- The density-matrix renormalization group in the age of matrix product states
- (2010) Ulrich Schollwöck ANNALS OF PHYSICS
- Strongly contracted canonical transformation theory
- (2010) Eric Neuscamman et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study
- (2010) Vicenta Sauri et al. Journal of Chemical Theory and Computation
- Electronic Structure of Selected {FeNO}7Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study
- (2010) Mariusz Radoń et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
- (2010) Konrad Heinrich Marti et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
- A new all-round density functional based on spin states and S[sub N]2 barriers
- (2009) Marcel Swart et al. JOURNAL OF CHEMICAL PHYSICS
- Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
- (2009) John P. Perdew et al. Journal of Chemical Theory and Computation
- The electronic structure of the primary electron donor of reaction centers of purple bacteria at atomic resolution as observed by photo-CIDNP13C NMR
- (2009) Eugenio Daviso et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree−Fock and Møller−Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches†
- (2008) Ambili S. Menon et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Insights into Current Limitations of Density Functional Theory
- (2008) A. J. Cohen et al. SCIENCE
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