The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations

Influence of the protein and DFT method on the broken-symmetry and spin states in nitrogenase

(2018) Lili Cao et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fast semistochastic heat-bath configuration interaction

(2018) Junhao Li et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

(2017) Ragnar Bjornsson et al.   INORGANIC CHEMISTRY

QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active Site

(2017) Bardi Benediktsson et al.   INORGANIC CHEMISTRY

Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems

(2017) Zhendong Li et al.   Journal of Chemical Theory and Computation

Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory

(2017) Sandeep Sharma et al.   Journal of Chemical Theory and Computation

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement

(2017) Lili Cao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Elucidating reaction mechanisms on quantum computers

(2017) Markus Reiher et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling

(2016) Adam A. Holmes et al.   Journal of Chemical Theory and Computation

Nitrogenase FeMoco investigated by spatially resolved anomalous dispersion refinement

(2016) Thomas Spatzal et al.   Nature Communications

Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage

(2014) Brian M. Hoffman et al.   CHEMICAL REVIEWS

Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics

(2014) Sandeep Sharma et al.   Nature Chemistry

Identification of a spin-coupled Mo(iii) in the nitrogenase iron–molybdenum cofactor

(2014) Ragnar Bjornsson et al.   Chemical Science

Spin-adapted density matrix renormalization group algorithms for quantum chemistry

(2012) Sandeep Sharma et al.   JOURNAL OF 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

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

Evidence for Interstitial Carbon in Nitrogenase FeMo Cofactor

(2011) T. Spatzal et al.   SCIENCE

X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

(2011) K. M. Lancaster et al.   SCIENCE

Ideas of relativistic quantum chemistry

(2010) Wenjian Liu   MOLECULAR PHYSICS

Contracted Gaussian basis sets for Douglas–Kroll–Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties

(2009) F. E. Jorge et al.   JOURNAL OF CHEMICAL PHYSICS