Triplet-quintet spin-crossover efficiency in β-hydrogen transfer between Fe(C2H5)+ and HFe(C2H4)+

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(2021) Eric R. Heller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reduced-Dimensionality Quantum Dynamics Study of the 3Fe(CO)4 + H2 → 1FeH2(CO)4 Spin-inversion Reaction

(2020) Toshiyuki Takayanagi et al.   MOLECULES

Two-State Reactivity in Iron-Catalyzed Alkene Isomerization Confers σ-Base Resistance

(2020) Sean Lutz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spin-inversion mechanisms in the reactions of transition metal cations (Sc+ , Ti+ , V+ , Cr+ , Mn+ , Fe+ , Co+ , Ni+ , and Cu+ ) with OCS in the gas phase: A perspective from automated reaction path search calculations

(2019) Taiki Nakatomi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Automated reaction path search calculations of spin-inversion mechanisms in the 6,4,2Nb + C2H4 reaction

(2019) Masahiro Kawano et al.   Computational and Theoretical Chemistry

Computational Analysis of Two-State Reactivity in β-Hydride Elimination Mechanisms of Fe(II)– and Co(II)–Alkyl Complexes Supported by β-Diketiminate Ligand

(2019) Toshiyuki Takayanagi et al.   ORGANOMETALLICS

Kinetic Isotope Effect Determination Probes the Spin of the Transition State, Its Stereochemistry, and Its Ligand Sphere in Hydrogen Abstraction Reactions of Oxoiron(IV) Complexes

(2018) Debasish Mandal et al.   ACCOUNTS OF CHEMICAL RESEARCH

Automated reaction path searches for spin-forbidden reactions

(2018) Toshiyuki Takayanagi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Predicting Intersystem Crossing Rates with AIMS-DFT Molecular Dynamics

(2018) Dmitry A. Fedorov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins

(2016) Aleksandr O. Lykhin et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2

(2016) Dmitry A. Fedorov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Transition State Theory and Trajectory Surface Hopping Dynamics: Intersystem Crossing Between 3B1 and 1A1 States of SiH2

(2015) Ryan R. Zaari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin-forbidden reactions: computational insight into mechanisms and kinetics

(2013) Jeremy N. Harvey   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital-Selection Rules

(2012) Dandamudi Usharani et al.   ACCOUNTS OF CHEMICAL RESEARCH

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

(2012) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents

(2010) Sason Shaik et al.   Nature Chemistry

Future perspectives of nonadiabatic chemical dynamics

(2010) Shinkoh Nanbu et al.   Chemical Science

Selective Activation of Alkanes by Gas-Phase Metal Ions†

(2009) Jana Roithová et al.   CHEMICAL REVIEWS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS