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。Singlet-Triplet Energy Gaps for Diradicals from Particle Particle Random Phase Approximation
Yang Yang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Triradicals
Michael Winkler et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz
Andrea Zen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Proton Transfer Induced SOMO-to-HOMO Level Switching in One-Electron Oxidized A-T and G-C Base Pairs: A Density Functional Theory Study
Anil Kumar et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
A supramolecular switch between ground high- and low-spin states using 2,2 ':6 ',2 ''-terpyridine-6,6 ''-diyl bis(tert-butyl nitroxide)
Takuya Konno et al.
CHEMICAL COMMUNICATIONS (2013)
Designing the Redox-Driven Switching of Ferro- to Antiferromagnetic Couplings in Organic Diradicals
Md Ehesan Ali et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
Gerald Knizia
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
The 3,5-dinitroanilide anion: a singlet anilide anion with evidence for a thermally accessible triplet state
Raffaele R. Perrotta et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2013)
Origin and Scope of Long-Range Stabilizing Interactions and Associated SOMO-HOMO Conversion in Distonic Radical Anions
Ganna Gryn'ova et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Switching radical stability by pH-induced orbital conversion
Ganna Gryn'ova et al.
NATURE CHEMISTRY (2013)
Hydrogen Atoms under Magnification: Direct Observation of the Nodal Structure of Stark States
A. S. Stodolna et al.
PHYSICAL REVIEW LETTERS (2013)
Quantification of fuzzy chemical concepts: a computational perspective
Jerome F. Gonthier et al.
CHEMICAL SOCIETY REVIEWS (2012)
Variational fractional-spin density-functional theory for diradicals
Degao Peng et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Density functional theory with fractional orbital occupations
Jeng-Da Chai
JOURNAL OF CHEMICAL PHYSICS (2012)
Protonic defect induced carrier doping in TTFCOO-NH4+: Tunable doping level by solvent
Takeshi Terauchi et al.
SYNTHETIC METALS (2012)
Spin-enhanced organic bulk heterojunction photovoltaic solar cells
Ye Zhang et al.
NATURE COMMUNICATIONS (2012)
Interplay between magnetism and conductivity derived from spin-polarized donor radicals
Tadashi Sugawara et al.
CHEMICAL SOCIETY REVIEWS (2011)
Designing Magnetic Organic Lattices from High-Spin Polycyclic Units
Georges Trinquier et al.
CHEMPHYSCHEM (2011)
Communication: Manipulating the singlet-triplet equilibrium in organic biradical materials
Oe. Guenaydin-Sen et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory
Daniel H. Ess et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Photoswitching Magnetic Crossover in Organic Molecular Systems
Arjun Saha et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
EPR spectroscopic and computational characterization of the 2-dehydro-m-xylylene and 4-dehydro-m-xylylene triradicals
Patrik Neuhaus et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2011)
2-(3,5-Dinitrophenyl)-1,3-dithiane Carbanion: A Benzylic Anion with a Low Energy Triplet State
Raffaele R. Perrotta et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Photoswitchable Intramolecular Through-Space Magnetic Interaction
Jiaobing Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach
Vincenzo Barone et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: The case of LiF
Adi Makmal et al.
PHYSICAL REVIEW A (2011)
Cyclization of TEMPO Radicals Bound to Metalladithiolene Induced by SOMO-HOMO Energy-Level Conversion
Tetsuro Kusamoto et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)
Protonation-Induced Formation of a Stable Singlet Biradicaloid Derived from a Modified Sapphyrin Analogue
Masatoshi Ishida et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)
Singlet Fission
Millicent B. Smith et al.
CHEMICAL REVIEWS (2010)
Frontiers in electronic structure theory
C. David Sherrill
JOURNAL OF CHEMICAL PHYSICS (2010)
Photoinduced Antiferromagnetic to Ferromagnetic Crossover in Organic Systems
Suranjan Shil et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Topological Control of Spin States in Disjoint Diradicals
Matthew J. Lenington et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
On the Ordering of Orbital Energies in High-Spin ROHF
Kurt R. Glaesemann et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Double Protonation of 1,5-Bis(triarylaminoethynyl)anthraquinone To Form a Paramagnetic Pentacyclic Dipyrylium Salt
Koya Prabhakara Rao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Influence of Magnetic Field upon the Conductance of a Unicomponent Crystal of a Tetrathiafulvalene-Based Nitronyl Nitroxide
Hideji Komatsu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Novel Type of Career Generated System: Magnetic Investigations of TTF-Based Self-Doped Hydrogen-Bonding Conductor
Ko Furukawa et al.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2010)
Synthesis, characterization, and dc conductivity of hydrogen-bonding dibenzotetrathiafulvalene (DBTTF) based salts
Y. Kobayashi et al.
SYNTHETIC METALS (2010)
Why orbitals do not exist?
Martín Labarca et al.
Foundations of Chemistry (2010)
Intramolecular Spin Alignment within Mono-Oxidized and Photoexcited Anthracene-Based pi Radicals as Prototypical Photomagnetic Molecular Devices: Relationships Between Electrochemical, Photophysical, and Photochemical Control Pathways
Isao Matsumoto et al.
CHEMISTRY-A EUROPEAN JOURNAL (2009)
Strong correlations via constrained-pairing mean-field theory
Takashi Tsuchimochi et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Spintronics in organic pi-electronic systems
Tadashi Sugawara et al.
JOURNAL OF MATERIALS CHEMISTRY (2009)
Hydrogen-Bonding-Assisted Self-Doping in Tetrathiafulvalene (TTF) Conductor
Yuka Kobayashi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Synthesis and properties of TSF-based spin-polarized donor
Hideji Komatsu et al.
POLYHEDRON (2009)
Generation of a triplet diradical from a donor-acceptor cross conjugate upon acid-induced electron transfer
Mats O. Sandberg et al.
CHEMICAL COMMUNICATIONS (2008)
Realization of SOMO-HOMO level conversion for a TEMPO-dithiolate ligand by coordination to platinum(II)
Tetsuro Kusamoto et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Molecule-based system with coexisting conductivity and magnetism and without magnetic inorganic ions
M. M. Matsushita et al.
PHYSICAL REVIEW B (2008)
Δ self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces
Jeppe Gavnholt et al.
PHYSICAL REVIEW B (2008)
Experimental imaging and atomistic modeling of electron and hole quasiparticle wave functions in InAs/GaAs quantum dots
G. Bester et al.
PHYSICAL REVIEW B (2007)
Correct interpretation of Hund's multiplicity rule for atoms and molecules
Kenta Hongo et al.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2007)
Determination of outer molecular orbitals by collisional ionization experiments and comparison with Hartree-Fock, Kohn-Sham, and Dyson orbitals
Masakazu Yamazaki et al.
PHYSICAL REVIEW A (2007)
Negative magneto-resistance observed on an ion-radical salt of a TTF-based spin-polarized donor
Michio M. Matsushita et al.
CHEMISTRY LETTERS (2007)
Synthesis and characterization of a TTF-π-verdazyl radical-a new building block for conducting and/or magnetic systems
M'hamed Chahma et al.
NEW JOURNAL OF CHEMISTRY (2007)
Analysis of wave functions for open-shell molecules
Ernest R. Davidson et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Chemical bonding, less screening, and Hund's rule revisited
S Yamanaka et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
A field-effect transistor consists of spin-polarized TTF-based donor
MM Matsushita et al.
POLYHEDRON (2005)
Electronic Structure of [U2(μ2-N2)(η5-C5Me5)2(η8-C8H4(SiPri3)2)2]
FGN Cloke et al.
ORGANOMETALLICS (2004)
Reactivity and structure of the 5-dehydro-m-xylylene anion
TE Munsch et al.
JOURNAL OF ORGANIC CHEMISTRY (2004)
Organic and molecular magnets
SJ Blundell et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2004)
5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell doublet ground state
LV Slipchenko et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Interpretation of Hund's multiplicity rule for the carbon atom
K Hongo et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The 5-dehydro-m-xylylene triradical and its nitrogen and phosphorus derivatives:: Open-shell doublet versus quartet ground state
HMT Nguyen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A novel TTF-based donor carrying four nitronyl nitroxides
G Harada et al.
TETRAHEDRON LETTERS (2003)
Design and preparation of pyrrole-based spin-polarized donors
J Nakazaki et al.
JOURNAL OF MATERIALS CHEMISTRY (2003)
Hund's multiplicity rule: a unified interpretation
SB Liu et al.
THEORETICAL CHEMISTRY ACCOUNTS (2003)
The persistent radical effect: A principle for selective radical reactions and living radical polymerizations
H Fischer
CHEMICAL REVIEWS (2001)
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Have orbitals really been observed?
ER Scerri
JOURNAL OF CHEMICAL EDUCATION (2000)
Design, preparation, and electronic structure of high-spin cation diradicals derived from amine-based spin-polarized donors
H Sakurai et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Experimental observation of non-Aufbau behavior: Photoelectron spectra of vanadyloctaethylporphyrinate and vanadylphthalocyanine
BL Westcott et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Ionization energies, parallel spins, and the stability of half-filled shells
P Cann
JOURNAL OF CHEMICAL EDUCATION (2000)
Spin alignment in singly oxidized spin-polarized diradical donor: Thianthrene bis(nitronyl nitroxide)
A Izuoka et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Hund's rule, spin blockade, and the Aufbau principle in strongly confined semiconductor quantum dots
A Franceschetti et al.
EUROPHYSICS LETTERS (2000)