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。Thermally and Magnetically Robust Triplet Ground State Diradical
Nolan Gallagher et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation
J. Wayne Mullinax et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenes
Joonho Lee et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
A general spin-complete spin-flip configuration interaction method
Joani Mato et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Regularized Orbital-Optimized Second-Order Moller-Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
Joonho Lee et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet
Joonho Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
A Combined Selected Configuration Interaction and Many-Body Treatment of Static and Dynamical Correlation in Oligoacenes
Jeffrey B. Schriber et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes
Joonho Lee et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Elucidating Potential Energy Surfaces for Singlet O2 Reactions with Protonated, Deprotonated, and Di-Deprotonated Cystine Using a Combination of Approximately Spin-Projected Density Functional Theory and Guided-Ion-Beam Mass Spectrometry
Wenchao Lu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Addressing first derivative discontinuities in orbital-optimised opposite-spin scaled second-order perturbation theory with regularisation
Rostam M. Razban et al.
MOLECULAR PHYSICS (2017)
Strategies toward High-Temperature Lanthanide-Based Single-Molecule Magnets
Liviu Ungur et al.
INORGANIC CHEMISTRY (2016)
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
Adam A. Holmes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
High-Spin Organic Diradical with Robust Stability
Nolan M. Gallagher et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
The rise of 3-d single-ion magnets in molecular magnetism: towards materials from molecules?
Jamie M. Frost et al.
CHEMICAL SCIENCE (2016)
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
Mihail Atanasov et al.
COORDINATION CHEMISTRY REVIEWS (2015)
How Innocent are Potentially Redox Non-Innocent Ligands? Electronic Structure and Metal Oxidation States in Iron-PNN Complexes as a Representative Case Study
Burkhard Butschke et al.
INORGANIC CHEMISTRY (2015)
Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory
David W. Small et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
A simple way to test for collinearity in spin symmetry broken wave functions: General theory and application to generalized Hartree Fock
David W. Small et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Modeling the Photoelectron Spectra of MoNbO2- Accounting for Spin Contamination in Density Functional Theory
Lee M. Thompson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin-Flip Required
Nicholas J. Mayhall et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Polyradical Character and Spin Frustration in Fullerene Molecules: An Ab Initio Non-Collinear Hartree-Fock Study
Carlos A. Jimenez-Hoyos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules
Nicholas J. Mayhall et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Narbe Mardirossian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Protein induced singlet-triplet quasidegeneracy in the active site of [NiFe]-hydrogenase
Renante L. Yson et al.
CHEMICAL PHYSICS LETTERS (2013)
Communication: An efficient analytic gradient theory for approximate spin projection methods
Hrant P. Hratchian
JOURNAL OF CHEMICAL PHYSICS (2013)
Regularized orbital-optimized second-order perturbation theory
David Stueck et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Peter G. Szalay et al.
CHEMICAL REVIEWS (2012)
Analytical Gradients for Density Functional Calculations with Approximate Spin Projection
Toru Saito et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Approximate spin-projected broken symmetry energies from optimized orbitals that are unrestricted in active pairs
Adrian M. Mak et al.
CHEMICAL PHYSICS LETTERS (2011)
The nature of electron correlation in a dissociating bond
Joshua W. Hollett et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
The two faces of static correlation
Joshua W. Hollett et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper) polarizabilities in p-quinodimethane models
Masayoshi Nakano et al.
CHEMICAL PHYSICS LETTERS (2010)
Singlet oxygen: there is indeed something new under the sun
Peter R. Ogilby
CHEMICAL SOCIETY REVIEWS (2010)
Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex
Kizashi Yamaguchi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Singlet Diradical Character from Experiment
Kenji Kamada et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Transition state optimization based on approximate spin-projection (AP) method
T. Saito et al.
CHEMICAL PHYSICS LETTERS (2009)
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space
Anna I. Krylov
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
Approximately spin-projected geometry optimization method and its application to di-chromium systems
Yasutaka Kitagawa et al.
CHEMICAL PHYSICS LETTERS (2007)
Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method
YS Jung et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Oligoacenes: Theoretical prediction of open-shell singlet diradical ground states
M Bendikov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Reactive species formed on proteins exposed to singlet oxygen
MJ Davies
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES (2004)
Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2003)
How diradicaloid is a stable diradical?
YS Jung et al.
CHEMPHYSCHEM (2003)
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
YH Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
LV Slipchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Theoretical evidence for the singlet diradical character of square planar nickel complexes containing two ο-semiquinonato type ligands
V Bachler et al.
INORGANIC CHEMISTRY (2002)
Singlet diradicals: from transition states to crystalline compounds
D Scheschkewitz et al.
SCIENCE (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Non-innocent behaviour in mononuclear and polynuclear complexes: consequences for redox and electronic spectroscopic properties
MD Ward et al.
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS (2002)
Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Introduction of n-electron valence states for multireference perturbation theory
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
分享论文
