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。Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study
Kohei Tada et al.
CHEMISTRY LETTERS (2020)
Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin-Projected DFT/Plane-Wave Calculations
Kohei Tada et al.
ADVANCED THEORY AND SIMULATIONS (2020)
Theoretical Investigation of the Heterojunction Effect on the Catalytic Activity and Selectivity of an Au@NiO Core-Shell Catalyst in Aerobic Oxidation
Akihide Hayashi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts
Kohei Tada et al.
MOLECULAR PHYSICS (2019)
Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface
Kohei Tada et al.
MOLECULES (2019)
Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials
Kohei Tada et al.
APPLIED PHYSICS EXPRESS (2019)
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Konstantinos D. Vogiatzis et al.
CHEMICAL REVIEWS (2019)
Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications
Huilong Dong et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Monte-Carlo simulation combined with density functional theory to investigate the equilibrium thermodynamics of electrode materials: lithium titanates as model compounds
Hiroyuki Ozaki et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(001) surface: First application of approximate spin projection (AP) method to plane wave basis
Kohei Tada et al.
CHEMICAL PHYSICS LETTERS (2018)
Theory of Ferromagnetism in Reduced ZrO2-x Nanoparticles
Elisa Albanese et al.
ACS OMEGA (2018)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
Ferromagnetism in nitrogen-doped BaO: a self-interaction corrected DFT study
Elisa Albanese et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Magnetic coupling between 3d transition metal adatoms on graphene supported by metallic substrates
Remi Petuya et al.
CARBON (2017)
Perspective: Kohn-Sham density functional theory descending a staircase
Haoyu S. Yu et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Theoretical Approaches to Excited-State-Related Phenomena in Oxide Surfaces
Carmen Sousa et al.
CHEMICAL REVIEWS (2013)
Interpretation and Quantification of Magnetic Interaction through Spin Topology
Satadal Paul et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)2Br]Br2
Y. Kitagawa et al.
POLYHEDRON (2011)
Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules
Toru Saito et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Ab initio local stress and its application to Al (111) surfaces
Yoshinori Shiihara et al.
PHYSICAL REVIEW B (2010)
Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and Moller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches
Ambili S. Menon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Approximately spin-projected geometry optimization method and its application to di-chromium systems
Yasutaka Kitagawa et al.
CHEMICAL PHYSICS LETTERS (2007)
Evaluation of ⟨S2⟩ in density functional theory
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems
M. Shoji et al.
CHEMICAL PHYSICS LETTERS (2006)
Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case
S Yamanaka et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems
L Noodleman et al.
CHEMICAL REVIEWS (2004)
Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired electron density, and information entropy in radical clusters (R)N:: Allyl radical cluster (N=2-10) and hydrogen radical cluster (N=50)
K Yamaguchi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (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)