4.6 Article

Transition states of spin-forbidden reactions

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。
Article Chemistry, Multidisciplinary

Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory

Carlo Alberto Gaggioli et al.

CHEMISTRY-A EUROPEAN JOURNAL (2018)

Review Chemistry, Physical

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

Aleksandr O. Lykhin et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)

Article Chemistry, Multidisciplinary

Dioxygen insertion into the gold(I)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition

Carlo Alberto Gaggioli et al.

CHEMICAL SCIENCE (2016)

Article Chemistry, Physical

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

Ganglong Cui et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Strong Spin-Orbit Coupling Facilitates C-H Activation in the Reactions of Os+ with CH3F: Theoretical Investigations

Joonghan Kim et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

Giovanni Granucci et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Theoretical Study on the Reaction of Ti+ with Acetone and the Role of Intersystem Crossing

Joonghan Kim et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Review Chemistry, Physical

Density functional theory for transition metals and transition metal chemistry

Christopher J. Cramer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Multidisciplinary

Exploring the actinide-actinide bond:: Theoretical studies of the chemical bond in Ac2, Th2, Pa2, and U2

Bjorn O. Roos et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Chemistry, Multidisciplinary

Triplet-state formation along the ultrafast decay of excited singlet cytosine

M Merchán et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

Article Chemistry, Multidisciplinary

The electronic spectrum of the UO2 molecule

L Gagliardi et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

Article Chemistry, Inorganic & Nuclear

The electronic spectrum of Re2Cl82-:: A theoretical study

L Gagliardi et al.

INORGANIC CHEMISTRY (2003)

Article Chemistry, Physical

The restricted active space (RAS) state interaction approach with spin-orbit coupling

PÅ Malmqvist et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Optics

Spin-orbit multireference multistate perturbation theory

DG Fedorov et al.

PHYSICAL REVIEW A (2001)

Review Chemistry, Multidisciplinary

Chemistry with ADF

G te Velde et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)

Review Chemistry, Multidisciplinary

Spin crossover phenomena in Fe(II) complexes

P Gütlich et al.

CHEMICAL SOCIETY REVIEWS (2000)