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。Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems
Jose Aaron Rodriguez-Jimenez et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules
Oinam Romesh Meitei et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Competition between triplet pair formation and excimer-like recombination controls singlet fission yield
Yuqing Huang et al.
CELL REPORTS PHYSICAL SCIENCE (2021)
3D global aromaticity in a fully conjugated diradicaloid cage at different oxidation states
Yong Ni et al.
NATURE CHEMISTRY (2020)
Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications
Abel Carreras et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Spin-flip methods in quantum chemistry
David Casanova et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems
Shannon E. Houck et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Singlet fission in spiroconjugated dimers
Maria E. Sandoval-Salinas et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
Pavel Pokhilko et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Quantitative El-Sayed Rules for Many-Body Wave Functions from Spinless Transition Density Matrices
Pavel Pokhilko et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
[6]Cyclo-para-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character
Zhengtao Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Triangular graphene nanofragments: open-shell character and doping
Maria E. Sandoval-Salinas et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Theoretical Modeling of Singlet Fission
David Casanova
CHEMICAL REVIEWS (2018)
Short-range density functional correlation within the restricted active space CI method
David Casanova
JOURNAL OF CHEMICAL PHYSICS (2018)
Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach
Natalie Orms et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Linker-Dependent Singlet Fission in Tetracene Dimers
Nadezhda V. Korovina et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers
A. Perez-Guardiola et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
A general spin-complete spin-flip configuration interaction method
Joani Mato et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity
Chunchen Liu et al.
CHEM (2018)
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
Janus J. Eriksen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Singlet Fission in Perylenediimide Dimers
Marwa H. Farag et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Fully Conjugated [4]Chrysaorene. Redox-Coupled Anion Binding in a Tetraradicaloid Macrocycle
Hanna Gregolinska et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States
Zehua Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Breaking Bonds and Forming Nanographene Diradicals with Pressure
Maude Desroches et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Theory and Calculation of the Phosphorescence Phenomenon
Gleb Baryshnikov et al.
CHEMICAL REVIEWS (2017)
The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure
Christoph Alexander Bauer et al.
CHEMISTRY-A EUROPEAN JOURNAL (2017)
Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems
David Casanova et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
Norm M. Tubman et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers
Xintian Feng et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Multistate Density Functional Theory for Effective Diabatic Electronic Coupling
Haisheng Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
Paul R. Horn et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects
Stefan Grimme et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Theoretical Investigations of the Perylene Electronic Structure: Monomer, Dimers, and Excimers
David Casanova
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis
Anatoliy V. Luzanov et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
Evgeny Epifanovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Density matrix renormalization group with efficient dynamical electron correlation through range separation
Erik Donovan Hedegard et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation
Emmanuel Fromager
MOLECULAR PHYSICS (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
Andreas Dreuw et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)
Excitation energies along a range-separated adiabatic connection
Elisa Rebolini et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach
David Casanova
JOURNAL OF CHEMICAL PHYSICS (2014)
An efficient localization procedure for large systems using a sequential transformation strategy
Chenyang Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Electronic Structure Study of Singlet Fission in Tetracene Derivatives
David Casanova
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations
Nicholas J. Mayhall et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Multiconfiguration Pair-Density Functional Theory
Giovanni Li Manni et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states
J. Sous et al.
MOLECULAR PHYSICS (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)
Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
Alexandrina Stoyanova et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Multi-configuration time-dependent density-functional theory based on range separation
Emmanuel Fromager et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Efficient implementation of restricted active space configuration interaction with the hole and particle approximation
David Casanova
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Fission of Entangled Spins: An Electronic Structure Perspective
Xintian Feng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Peter G. Szalay et al.
CHEMICAL REVIEWS (2012)
A multiconfigurational hybrid density-functional theory
Kamal Sharkas et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach
David Casanova
JOURNAL OF CHEMICAL PHYSICS (2012)
Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons
Paul M. Zimmerman et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Fast orbital localization scheme in molecular fragments resolution
Piotr de Silva et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Spin-orbit coupling and intersystem crossing in molecules
Christel M. Marian
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
PSI4: an open-source ab initio electronic structure program
Justin M. Turney et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Synthetic organic spin chemistry for structurally well-defined open-shell graphene fragments
Yasushi Morita et al.
NATURE CHEMISTRY (2011)
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
David Casanova et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
George H. Booth et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Restricted active space spin-flip configuration interaction approach: theory, implementation and examples
David Casanova et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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)
The spin-flip extended single excitation configuration interaction method
David Casanova et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
Mario R. Silva-Junior et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Marko Schreiber et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation
Emmanuel Fromager et al.
PHYSICAL REVIEW A (2008)
On the universality of the long-/short-range separation in multiconfigurational density-functional theory
Emmanuel Fromager et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
Erich Goll et al.
CHEMICAL PHYSICS (2006)
Local-spin-density functional for multideterminant density functional theory
S Paziani et al.
PHYSICAL REVIEW B (2006)
Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals
AI Krylov
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way
J Grafenstein et al.
MOLECULAR PHYSICS (2005)
A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers
E Goll et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
S Gusarov et al.
THEORETICAL CHEMISTRY ACCOUNTS (2004)
Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction
J Toulouse et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004)
Long-range-short-range separation of the electron-electron interaction in density-functional theory
J Toulouse et al.
PHYSICAL REVIEW A (2004)
Spin-orbit coupling in molecules: chemistry beyond the adiabatic approximation
DG Fedorov et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2003)
Adiabatic connection approach to density functional theory of electronic systems
A Savin et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?
JS Sears et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Characterizing unpaired electrons from the one-particle density matrix
M Head-Gordon
CHEMICAL PHYSICS LETTERS (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)
Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory
R Pollet et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
R Poli et al.
CHEMICAL SOCIETY REVIEWS (2003)
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
LV Slipchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
The first non-Kekule polynuclear aromatic high-spin hydrocarbon: Generation of a triangulene derivative and band structure calculation of triangulene-based high-spin hydrocarbons
K Fukui et al.
SYNTHETIC METALS (2001)
A study of the relative importance of one and two-electron contributions to spin-orbit coupling
DG Fedorov et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals
J Grafenstein et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
分享论文
