4.6 Article

Spin-state energies of heme-related models from spin-flip TDDFT calculations

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, Inorganic & Nuclear

Theoretical Study of Spin Crossover in 30 Iron Complexes

Kasper P. Kepp

INORGANIC CHEMISTRY (2016)

Article Chemistry, Multidisciplinary

Two-State Reactivity in Low-Valent Iron-Mediated C-H Activation and the Implications for Other First-Row Transition Metals

Yihua Sun et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Physical

Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin

Victoria E. J. Berryman et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations

Mariusz Radon

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Δ Self-Consistent Field Method for Natural Anthocyanidin Dyes

U. Terranova et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Theoretical and numerical assessments of spin-flip time-dependent density functional theory

Zhendong Li et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Which Density Functional Is the Best in Computing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals?

Wenzhen Lai et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Biochemistry & Molecular Biology

Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations

Sason Shaik et al.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

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

Sason Shaik et al.

NATURE CHEMISTRY (2011)

Article Chemistry, Physical

Optical excitation energies, Stokes shift, and spin-splitting of C24H72Si14

Rajendra R. Zope et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

Steven Vancoillie et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Review Chemistry, Multidisciplinary

Metalloproteomes: A Bioinformatic Approach

Claudia Andreini et al.

ACCOUNTS OF CHEMICAL RESEARCH (2009)

Article Chemistry, Physical

Self-consistent-field calculations of core excited states

Nicholas A. Besley et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Time-dependent density-functional theory for molecules and molecular solids

Mark E. Casida

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)

Article Chemistry, Physical

Excitation energies in density functional theory: An evaluation and a diagnostic test

Michael J. G. Peach et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Materials Science, Multidisciplinary

Δ self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

Jeppe Gavnholt et al.

PHYSICAL REVIEW B (2008)

Article Chemistry, Physical

Accurate evaluation of valence and low-lying rydberg states with standard time-dependent density functional theory

Ilaria Ciofini et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Review Chemistry, Physical

Spin-forbidden ligand binding to the ferrous-heme group: Ab initio and DFT studies

Nikki Strickland et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Inorganic & Nuclear

Electronic configuration of high-spin imidazole-ligated iron(II) octaethylporphyrinates

Canjiang Hu hu et al.

INORGANIC CHEMISTRY (2006)

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Review Chemistry, Multidisciplinary

Single-reference ab initio methods for the calculation of excited states of large molecules

A Dreuw et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

Iron(IV) porphyrin difluoride does not exist: Implications for DFT calculations on heme protein reaction pathways

A Ghosh et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Review Chemistry, Multidisciplinary

The Beijing Density Functional (BDF) program package: Methodologies and applications

WJ Liu et al.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2003)

Review Chemistry, Multidisciplinary

Quantum chemical studies of radical-containing enzymes

F Himo et al.

CHEMICAL REVIEWS (2003)

Review Chemistry, Physical

Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study

LV Slipchenko et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Review Chemistry, Multidisciplinary

Two-state reactivity as a new concept in organometallic chemistry

D Schroder et al.

ACCOUNTS OF CHEMICAL RESEARCH (2000)