Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
出版年份 2018 全文链接
标题
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 2, Pages 794-801
出版商
Royal Society of Chemistry (RSC)
发表日期
2017-11-24
DOI
10.1039/c7cp06767d
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
- (2017) Leon Freitag et al. Journal of Chemical Theory and Computation
- Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory
- (2017) Kristine Pierloot et al. Journal of Chemical Theory and Computation
- Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
- (2017) Jógvan Magnus Haugaard Olsen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods
- (2017) Geng Dong et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Polarizable Embedding Density Matrix Renormalization Group
- (2016) Erik D. Hedegård et al. Journal of Chemical Theory and Computation
- Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules
- (2016) Mickaël Hubert et al. Journal of Chemical Theory and Computation
- N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
- (2016) Sheng Guo et al. Journal of Chemical Theory and Computation
- Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory
- (2016) Mickaël Hubert et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic molecules
- (2016) Erik Donovan Hedegård MOLECULAR PHYSICS
- An efficient matrix product operator representation of the quantum chemical Hamiltonian
- (2015) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of H2 Binding on the Nonadiabatic Transition Probability between Singlet and Triplet States of the [NiFe]-Hydrogenase Active Site
- (2015) Danil S. Kaliakin et al. JOURNAL OF PHYSICAL CHEMISTRY A
- On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation
- (2015) Emmanuel Fromager MOLECULAR PHYSICS
- Hydrogenases
- (2014) Wolfgang Lubitz et al. CHEMICAL REVIEWS
- 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
- Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group
- (2014) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Multiconfiguration Pair-Density Functional Theory
- (2014) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Disclosure of Key Stereoelectronic Factors for Efficient H2 Binding and Cleavage in the Active Site of [NiFe]-Hydrogenases
- (2014) Maurizio Bruschi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase
- (2014) Mickaël G. Delcey et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Multi-configuration time-dependent density-functional theory based on range separation
- (2013) Emmanuel Fromager et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions
- (2013) Erik Donovan Hedegård et al. JOURNAL OF CHEMICAL PHYSICS
- The multi-configuration self-consistent field method within a polarizable embedded framework
- (2013) Erik Donovan Hedegård et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins
- (2013) Sophie Sumner et al. Journal of Chemical Theory and Computation
- Progress in Time-Dependent Density-Functional Theory
- (2012) M.E. Casida et al. Annual Review of Physical Chemistry
- Perspective on density functional theory
- (2012) Kieron Burke JOURNAL OF CHEMICAL PHYSICS
- Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations
- (2012) LiHong Hu et al. Journal of Chemical Theory and Computation
- Transition metals compounds: Outstanding challenges for multiconfigurational methods
- (2011) K. Pierloot INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- How to select active space for multiconfigurational quantum chemistry?
- (2011) Valera Veryazov et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
- (2011) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- New electron correlation theories for transition metal chemistry
- (2011) Konrad H. Marti et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Tuned Range-Separated Hybrids in Density Functional Theory
- (2010) Roi Baer et al. Annual Review of Physical Chemistry
- Excited States in Solution through Polarizable Embedding
- (2010) Jógvan Magnus Olsen et al. Journal of Chemical Theory and Computation
- Merging multireference perturbation and density-functional theories by means of range separation: Potential curves forBe2,Mg2, andCa2
- (2010) Emmanuel Fromager et al. PHYSICAL REVIEW A
- Development and assessment of a short-range meta-GGA functional
- (2009) Erich Goll et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional theory on the larger active site models for [NiFe] hydrogenases: Two-state reactivity?
- (2008) Hong Wu et al. COMPTES RENDUS CHIMIE
- Performance of the Density Functional Theory/Multireference Configuration Interaction Method on Electronic Excitation of Extended π-Systems
- (2008) Christel M. Marian et al. Journal of Chemical Theory and Computation
- QM/MM studies of Ni–Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states
- (2008) Prabha Jayapal et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation
- (2008) Emmanuel Fromager et al. PHYSICAL REVIEW A
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started