Results 181 to 190 of about 748,632 (287)

Exploring Bonding in Bioinorganic Chemistry: Ab Initio Valence Bond Calculations of Iron(II)‐CO and Iron(IV)‐Oxo Units in Cytochrome P450 under Oriented External Electric Fields

Chemistry–Methods, EarlyView.
Ab initio valence bond calculations under oriented electric fields along the bond axis of Fe(II)‐CO and Fe(IV)‐oxo units in cytochrome P450 enzymes highlight their effectiveness in probing complex bonding characteristics and ligand effects in bioinorganic systems.
Enhua Zhang, Hajime Hirao
wiley   +1 more source

Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation. [PDF]

J Chem Theory Comput
Haldar S, Mariano LA, Lunghi A, Gagliardi L.   +3 more
europepmc   +1 more source

Erratum to: Stochasticity threshold for classical Hamiltonian systems [PDF]

, 1991
Marco Frasca
openalex   +1 more source

Analysis of density matrix embedding theory around the non‐interacting limit

Communications on Pure and Applied Mathematics, EarlyView.
Abstract This article provides the first mathematical analysis of the Density Matrix Embedding Theory (DMET) method. We prove that, under certain assumptions, (i) the exact ground‐state density matrix is a fixed‐point of the DMET map for non‐interacting systems, (ii) there exists a unique physical solution in the weakly‐interacting regime, and (iii ...
Eric Cancès, Fabian M. Faulstich, Alfred Kirsch, Eloïse Letournel, Antoine Levitt   +4 more
wiley   +1 more source

Optimally scrambling chiral spin-chain with effective black hole geometry. [PDF]

Sci Rep
Daniel A, Hallam A, Horner MD, Pachos JK.   +3 more
europepmc   +1 more source

Quasi-bi-Hamiltonian systems and separability [PDF]

, 1997
Carlo Morosi, Giorgio Tondo
openalex   +1 more source

Dissociation of Hydrogen and Formation of Water at the (010) and (111) Surfaces of Orthorhombic FeNbO4

ChemPhysChem, EarlyView.
DFT calculations demonstrate that at surfaces of the disordered orthorhombic FeNbO₄ material, H₂ molecules preferentially dissociate at Fe‐coordinated oxygen‐bridge sites compared to Nb‐coordinated sites, subsequently facilitating the formation of water molecules.
Xingyu Wang, David Santos‐Carballal, Nora H. de Leeuw   +2 more
wiley   +1 more source

Non-iterative Triples for Transcorrelated Coupled Cluster Theory. [PDF]

J Chem Theory Comput
Mörchen M, Baiardi A, Lesiuk M, Reiher M.   +3 more
europepmc   +1 more source

On Structure Preserving Transformations in Hamiltonian Control Systems

, 1991
Harald Pd Dr. rer. nat. habil. Abeßer, Joachim Steigenberger   +1 more
openalex   +2 more sources

Symmetries and regular behavior of Hamiltonian systems [PDF]

, 1996
Valeriy V. Kozlov
openalex   +1 more source