4.7 Article

Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems

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, Physical

Singlet fission in spiroconjugated dimers

Maria E. Sandoval-Salinas et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Review Chemistry, Multidisciplinary

Do Diradicals Behave Like Radicals?

Thijs Stuyver et al.

CHEMICAL REVIEWS (2019)

Article Chemistry, Multidisciplinary

[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)

Review Chemistry, Multidisciplinary

Theoretical Modeling of Singlet Fission

David Casanova

CHEMICAL REVIEWS (2018)

Article Chemistry, Physical

Short-range density functional correlation within the restricted active space CI method

David Casanova

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

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)

Article Chemistry, Multidisciplinary

Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity

Chunchen Liu et al.

Review Chemistry, Multidisciplinary

Combining Wave Function Methods with Density Functional Theory for Excited States

Soumen Ghosh et al.

CHEMICAL REVIEWS (2018)

Article Chemistry, Multidisciplinary

Activation of Molecular Hydrogen by Arylcarbenes

Enrique Mendez-Vega et al.

CHEMISTRY-A EUROPEAN JOURNAL (2018)

Article Chemistry, Physical

Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory

Mickael Hubert et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

Article Chemistry, Physical

Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers

Xintian Feng et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Multidisciplinary Sciences

Close relation between quantum interference in molecular conductance and diradical existence

Yuta Tsuji et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)

Review Chemistry, Multidisciplinary

Nonlinear optical properties in open-shell molecular systems

Masayoshi Nakano et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)

Article Chemistry, Physical

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)

Review Chemistry, Multidisciplinary

Theory and practice of uncommon molecular electronic configurations

Ganna Gryn'ova et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)

Article Chemistry, Physical

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao et al.

MOLECULAR PHYSICS (2015)

Article Chemistry, Physical

Excitation energies along a range-separated adiabatic connection

Elisa Rebolini et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Electronic Structure Study of Singlet Fission in Tetracene Derivatives

David Casanova

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Review Chemistry, Physical

Recent Advances in Singlet Fission

Millicent B. Smith et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)

Article Chemistry, Multidisciplinary

Efficient implementation of restricted active space configuration interaction with the hole and particle approximation

David Casanova

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

Review Chemistry, Multidisciplinary

Challenges for Density Functional Theory

Aron J. Cohen et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

Structures and properties of neutral gallium clusters: A theoretical investigation

Nedko Drebov et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

Daniel H. Ess et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Multidisciplinary

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

Paul M. Zimmerman et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Physical

Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

Hiroshi Nagai et al.

CHEMICAL PHYSICS LETTERS (2010)

Review Chemistry, Multidisciplinary

Singlet Fission

Millicent B. Smith et al.

CHEMICAL REVIEWS (2010)

Article Chemistry, Physical

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

David Casanova et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Electronic structure of organic diradicals: Evaluation of the performance of coupled-cluster methods

Xiangzhu Li et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

On the universality of the long-/short-range separation in multiconfigurational density-functional theory

Emmanuel Fromager et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Describing static correlation in bond dissociation by Kohn-Sham density functional theory

M Fuchs et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Main group atoms and dimers studied with a new relativistic ANO basis set

BO Roos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Gallium clusters Gan (n=1-6):: Structures, thermochemistry, and electron affinities

Y Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Bonding patterns in benzene triradicals from structural, spectroscopic, and thermochemical perspectives

AMC Cristian et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

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)

Article Chemistry, Physical

Density functional theory with alternative spin densities: Application to magnetic systems with localized spins

AJ Perez-Jimenez et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Review Chemistry, Physical

Adiabatic connection approach to density functional theory of electronic systems

A Savin et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)

Article Chemistry, Physical

Electronic spectrum of the gallium dimer

XF Tan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (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, Multidisciplinary

Formation and characterization of the gallium and indium subhydride molecules Ga2H2 and In2H2:: A matrix isolation study

HJ Himmel et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Materials Science, Multidisciplinary

Single-molecule magnets

G Christou et al.

MRS BULLETIN (2000)