Open Access
Modern Quantum Chemistry
Reads0
Chats0
About:
The article was published on 2016-01-01 and is currently open access. It has received 241 citations till now. The article focuses on the topics: Quantum chemistry.read more
Citations
More filters
Journal ArticleDOI
Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
TL;DR: Advances from about the last 10 years in understanding those interactions related to σ-hole are summarized, with particular attention to theoretical and computational techniques, which play a crucial role in the field.
Journal ArticleDOI
Tensor product methods and entanglement optimization for ab initio quantum chemistry
Szilárd Szalay,Max Pfeffer,Valentin Murg,Gergely Barcza,Frank Verstraete,Reinhold Schneider,Örs Legeza +6 more
TL;DR: A pedagogical introduction to the theoretical background of this novel field of entanglement and the underlying benefits through numerical applications on a text book example are demonstrated.
Journal ArticleDOI
Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications
TL;DR: P predictive correlations are developed, dependent on the type of H-atom abstracted, that allow facile prediction of the abstraction rate, and improve the agreement between SARs and experiment for specific compounds.
Journal ArticleDOI
Tensor Networks and Hierarchical Tensors for the Solution of High-Dimensional Partial Differential Equations
TL;DR: A survey of developments of techniques for the computation of hierarchical low-rank approximations, including local optimisation techniques on Riemannian manifolds as well as truncated iteration methods, which can be applied for solving high-dimensional partial differential equations.
Journal ArticleDOI
The Spectroscopy of Nitrogenases.
Casey Van Stappen,Laure Benedicte Decamps,George E. Cutsail,Ragnar Bjornsson,Justin T. Henthorn,James A. Birrell,Serena DeBeer +6 more
TL;DR: How different spectroscopic approaches have shed light on various aspects of nitrogenases are summarized, including their structure, mechanism, alternative reactivity, and maturation are summarized.
References
More filters
Journal ArticleDOI
Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
TL;DR: Advances from about the last 10 years in understanding those interactions related to σ-hole are summarized, with particular attention to theoretical and computational techniques, which play a crucial role in the field.
Journal ArticleDOI
Tensor product methods and entanglement optimization for ab initio quantum chemistry
Szilárd Szalay,Max Pfeffer,Valentin Murg,Gergely Barcza,Frank Verstraete,Reinhold Schneider,Örs Legeza +6 more
TL;DR: A pedagogical introduction to the theoretical background of this novel field of entanglement and the underlying benefits through numerical applications on a text book example are demonstrated.
Journal ArticleDOI
Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications
TL;DR: P predictive correlations are developed, dependent on the type of H-atom abstracted, that allow facile prediction of the abstraction rate, and improve the agreement between SARs and experiment for specific compounds.
Journal ArticleDOI
Tensor Networks and Hierarchical Tensors for the Solution of High-Dimensional Partial Differential Equations
TL;DR: A survey of developments of techniques for the computation of hierarchical low-rank approximations, including local optimisation techniques on Riemannian manifolds as well as truncated iteration methods, which can be applied for solving high-dimensional partial differential equations.
Journal ArticleDOI
The Spectroscopy of Nitrogenases.
Casey Van Stappen,Laure Benedicte Decamps,George E. Cutsail,Ragnar Bjornsson,Justin T. Henthorn,James A. Birrell,Serena DeBeer +6 more
TL;DR: How different spectroscopic approaches have shed light on various aspects of nitrogenases are summarized, including their structure, mechanism, alternative reactivity, and maturation are summarized.