Related references
Note: Only part of the references are listed.Influence of the protein and DFT method on the broken-symmetry and spin states in nitrogenase
Lili Cao et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Fast semistochastic heat-bath configuration interaction
Junhao Li et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Revisiting the Mossbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge
Ragnar Bjomsson et al.
INORGANIC CHEMISTRY (2017)
QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active Site
Bardi Benediktsson et al.
INORGANIC CHEMISTRY (2017)
Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems
Zhendong Lio et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
Sandeep Sharma et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
Lili Cao et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Elucidating reaction mechanisms on quantum computers
Markus Reiher et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
Adam A. Holmes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Nitrogenase FeMoco investigated by spatially resolved anomalous dispersion refinement
Thomas Spatzal et al.
NATURE COMMUNICATIONS (2016)
Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage
Brian M. Hoffman et al.
CHEMICAL REVIEWS (2014)
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
Sandeep Sharma et al.
NATURE CHEMISTRY (2014)
Identification of a spin-coupled Mo(III) in the nitrogenase iron-molybdenum cofactor
Ragnar Bjornsson et al.
CHEMICAL SCIENCE (2014)
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
Sandeep Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Exact decoupling of the relativistic Fock operator
Daoling Peng et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
The Density Matrix Renormalization Group in Quantum Chemistry
Garnet Kin-Lic Chan et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62 (2011)
Relativistic Hamiltonians for Chemistry: A Primer
Trond Saue
CHEMPHYSCHEM (2011)
Evidence for Interstitial Carbon in Nitrogenase FeMo Cofactor
Thomas Spatzal et al.
SCIENCE (2011)
X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor
Kyle M. Lancaster et al.
SCIENCE (2011)
Ideas of relativistic quantum chemistry
Wenjian Liu
MOLECULAR PHYSICS (2010)
Contracted Gaussian basis sets for Douglas-Kroll-Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties
F. E. Jorge et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
The density-matrix renormalization group
U Schollwock
REVIEWS OF MODERN PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The interface between the biological and inorganic worlds: Iron-sulfur metalloclusters
DC Rees et al.
SCIENCE (2003)
Optimizing the density-matrix renormalization group method using quantum information entropy
O Legeza et al.
PHYSICAL REVIEW B (2003)
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Mossbauer study of the MoFe protein of nitrogenase from Azotobacter vinelandii using selective 57Fe enrichment of the M-centers
SJ Yoo et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Share Paper
