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5 Citations (Scopus)

Acid-Base Properties of a Freebase Form of a Quadruply Ring-Fused Porphyrin - Stepwise Protonation Induced by Rigid Ring-Fused Structure

Saegusa, Y., Ishizuka, T., Shiota, Y., Yoshizawa, K. & Kojima, T., Jan 6 2017, In : Journal of Organic Chemistry. 82, 1, p. 322-330 9 p.

Research output: Contribution to journalArticle

Protonation
Porphyrins
Pyrroles
Acids
Nitrogen
2 Citations (Scopus)

Adhesion of epoxy resin with hexagonal boron nitride and graphite

Tsuji, Y., Kitamura, Y., Someya, M., Takano, T., Yaginuma, M., Nakanishi, K. & Yoshizawa, K., Mar 1 2019, In : ACS Omega. 4, 3, p. 4491-4504 14 p.

Research output: Contribution to journalArticle

Epoxy Resins
Graphite
Boron nitride
Epoxy resins
Adhesion
11 Citations (Scopus)

Adsorption and Activation of Methane on the (110) Surface of Rutile-type Metal Dioxides

Tsuji, Y. & Yoshizawa, K., Jul 12 2018, In : Journal of Physical Chemistry C. 122, 27, p. 15359-15381 23 p.

Research output: Contribution to journalArticle

Methane
dioxides
rutile
methane
Metals
5 Citations (Scopus)

Aerobic oxidation of alkanes on icosahedron gold nanoparticle Au55

Staykov, A. T., Miwa, T. & Yoshizawa, K., Aug 1 2018, In : Journal of Catalysis. 364, p. 141-153 13 p.

Research output: Contribution to journalArticle

Alkanes
Gold
Paraffins
alkanes
Hydroxylation
26 Citations (Scopus)

A ferromagnetically coupled Fe 42 cyanide-bridged nanocage

Kang, S., Zheng, H., Liu, T., Hamachi, K., Kanegawa, S., Sugimoto, K., Shiota, Y., Hayami, S., Mito, M., Nakamura, T., Nakano, M., Baker, M. L., Nojiri, H., Yoshizawa, K., Duan, C. & Sato, O., Jan 6 2015, In : Nature communications. 6, 6955.

Research output: Contribution to journalArticle

Cyanides
cyanides
Iron
iron
Ions

An azulene-based chiral helicene and its air-stable cation radical

Narita, M., Teraoka, T., Murafuji, T., Shiota, Y., Yoshizawa, K., Mori, S., Uno, H., Kanegawa, S., Sato, O., Goto, K. & Tani, F., Jan 1 2019, In : Bulletin of the Chemical Society of Japan. 92, 11, p. 1867-1873 7 p.

Research output: Contribution to journalArticle

Open Access
Cations
Paramagnetic resonance
Air
Oxidation
Enantiomers
19 Citations (Scopus)

An Azulene-Fused Tetracene Diimide with a Small HOMO–LUMO Gap

Koide, T., Takesue, M., Murafuji, T., Satomi, K., Suzuki, Y., Kawamata, J., Terai, K., Suzuki, M., Yamada, H., Shiota, Y., Yoshizawa, K. & Tani, F., Aug 1 2017, In : ChemPlusChem. 82, 7, p. 1010-1014 5 p.

Research output: Contribution to journalArticle

Electronic properties
Photons
azulene
naphthacene
14 Citations (Scopus)

A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-Field N2O4 Coordination Octahedron

Takahashi, K., Kawamukai, K., Okai, M., Mochida, T., Sakurai, T., Ohta, H., Yamamoto, T., Einaga, Y., Shiota, Y. & Yoshizawa, K., Jan 22 2016, In : Chemistry - A European Journal. 22, 4, p. 1253-1257 5 p.

Research output: Contribution to journalArticle

Ligands
Magnetic susceptibility
Discrete Fourier transforms
Anions
Negative ions
9 Citations (Scopus)

Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt(II) Complex

Yao, Z. S., Wu, S. Q., Kitagawa, Y., Su, S. Q., Huang, Y. G., Li, G. L., Ni, Z. H., Nojiri, H., Shiota, Y., Yoshizawa, K., Kang, S., Kanegawa, S. & Sato, O., Jan 1 2017, In : Angewandte Chemie - International Edition. 56, 3, p. 717-721 5 p.

Research output: Contribution to journalArticle

Cobalt
Magnetic susceptibility
Oxalates
Single crystals
Angular momentum
11 Citations (Scopus)

A QSAR study on the inhibition mechanism of matrix metalloproteinase-12 by arylsulfone analogs based on molecular orbital calculations

Hitaoka, S., Chuman, H. & Yoshizawa, K., Jan 21 2015, In : Organic and Biomolecular Chemistry. 13, 3, p. 793-806 14 p.

Research output: Contribution to journalArticle

Matrix Metalloproteinase 12
Hydroxamic Acids
Orbital calculations
Quantitative Structure-Activity Relationship
Molecular orbitals
11 Citations (Scopus)

A Ruthenium(III)–Oxyl Complex Bearing Strong Radical Character

Shimoyama, Y., Ishizuka, T., Kotani, H., Shiota, Y., Yoshizawa, K., Mieda, K., Ogura, T., Okajima, T., Nozawa, S. & Kojima, T., Jan 1 2016, In : Angewandte Chemie - International Edition. 55, 45, p. 14041-14045 5 p.

Research output: Contribution to journalArticle

Bearings (structural)
Ruthenium
Oxidation
Benzoic Acid
Benzoic acid
9 Citations (Scopus)

A Square-Planar Complex of Platinum(0)

Takeuchi, K., Taguchi, H. O., Tanigawa, I., Tsujimoto, S., Matsuo, T., Tanaka, H., Yoshizawa, K. & Ozawa, F., Jan 1 2016, In : Angewandte Chemie - International Edition. 55, 49, p. 15347-15350 4 p.

Research output: Contribution to journalArticle

Platinum
Geometry
Ligands
Discrete Fourier transforms
Pyridine
18 Citations (Scopus)

Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex

Su, S. Q., Kamachi, T., Yao, Z. S., Huang, Y. G., Shiota, Y., Yoshizawa, K., Azuma, N., Miyazaki, Y., Nakano, M., Maruta, G., Takeda, S., Kang, S., Kanegawa, S. & Sato, O., Nov 4 2015, In : Nature communications. 6, 8810.

Research output: Contribution to journalArticle

assembling
Cobalt
rotors
cobalt
Rotors
16 Citations (Scopus)

Azaferrocene-Based PNP-Type Pincer Ligand: Synthesis of Molybdenum, Chromium, and Iron Complexes and Reactivity toward Nitrogen Fixation

Kuriyama, S., Arashiba, K., Nakajima, K., Tanaka, H., Yoshizawa, K. & Nishibayashi, Y., Jan 1 2016, In : European Journal of Inorganic Chemistry. 2016, 30, p. 4856-4861 6 p.

Research output: Contribution to journalArticle

Nitrogen fixation
Molybdenum
Chromium
Iron
Ligands
12 Citations (Scopus)

Catalytic C-H amination driven by intramolecular ligand-to-nitrene one-electron transfer through a rhodium(III) centre

Fujita, D., Sugimoto, H., Shiota, Y., Morimoto, Y., Yoshizawa, K. & Itoh, S., Jan 1 2017, In : Chemical Communications. 53, 35, p. 4849-4852 4 p.

Research output: Contribution to journalArticle

Amination
Rhodium
Ligands
Electrons
Xanthenes
47 Citations (Scopus)

Catalytic nitrogen fixation via direct cleavage of nitrogen-nitrogen triple bond of molecular dinitrogen under ambient reaction conditions

Arashiba, K., Eizawa, A., Tanaka, H., Nakajima, K., Yoshizawa, K. & Nishibayashi, Y., Jan 1 2017, In : Bulletin of the Chemical Society of Japan. 90, 10, p. 1111-1118 8 p.

Research output: Contribution to journalArticle

Nitrogen fixation
Ammonia
Catalyst activity
Bearings (structural)
Nitrogen
7 Citations (Scopus)

Catalytic Performance of a Dicopper-Oxo Complex for Methane Hydroxylation

Hori, Y., Shiota, Y., Tsuji, T., Kodera, M. & Yoshizawa, K., Jan 2 2018, In : Inorganic chemistry. 57, 1, p. 8-11 4 p.

Research output: Contribution to journalArticle

Hydroxylation
Methane
methane
Chemical activation
methane monooxygenase
3 Citations (Scopus)

Catalytic Reactivity of Molybdenum–Trihalide Complexes Bearing PCP-Type Pincer Ligands

Eizawa, A., Arashiba, K., Egi, A., Tanaka, H., Nakajima, K., Yoshizawa, K. & Nishibayashi, Y., Jun 14 2019, In : Chemistry - An Asian Journal. 14, 12, p. 2091-2096 6 p.

Research output: Contribution to journalArticle

Bearings (structural)
Ligands
Molybdenum
Ammonia
Catalysts
119 Citations (Scopus)

Catalytic reduction of dinitrogen to ammonia by use of molybdenum-nitride complexes bearing a tridentate triphosphine as catalysts

Arashiba, K., Kinoshita, E., Kuriyama, S., Eizawa, A., Nakajima, K., Tanaka, H., Yoshizawa, K. & Nishibayashi, Y., May 6 2015, In : Journal of the American Chemical Society. 137, 17, p. 5666-5669 4 p.

Research output: Contribution to journalArticle

Bearings (structural)
Molybdenum
Ammonia
Nitrides
Catalysts

Catalytic reduction of dinitrogen to tris(trimethylsilyl)amine using rhodium complexes with a pyrrole-based PNP-type pincer ligand

Kawakami, R., Kuriyama, S., Tanaka, H., Arashiba, K., Konomi, A., Nakajima, K., Yoshizawa, K. & Nishibayashi, Y., Jan 1 2019, In : Chemical Communications. 55, 99, p. 14886-14889 4 p.

Research output: Contribution to journalArticle

Rhodium
Pyrroles
Amines
Bearings (structural)
Ligands
28 Citations (Scopus)

Catalytic Reduction of Molecular Dinitrogen to Ammonia and Hydrazine Using Vanadium Complexes

Sekiguchi, Y., Arashiba, K., Tanaka, H., Eizawa, A., Nakajima, K., Yoshizawa, K. & Nishibayashi, Y., Jul 16 2018, In : Angewandte Chemie - International Edition. 57, 29, p. 9064-9068 5 p.

Research output: Contribution to journalArticle

hydrazine
Vanadium
Hydrazine
Ammonia
Bearings (structural)
109 Citations (Scopus)

Catalytic transformation of dinitrogen into ammonia and hydrazine by iron-dinitrogen complexes bearing pincer ligand

Kuriyama, S., Arashiba, K., Nakajima, K., Matsuo, Y., Tanaka, H., Ishii, K., Yoshizawa, K. & Nishibayashi, Y., Jul 20 2016, In : Nature communications. 7, 12181.

Research output: Contribution to journalArticle

hydrazine
Bearings (structural)
hydrazines
Nitrogen fixation
nitrogenation
5 Citations (Scopus)

Cis -1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: OsV(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand

Sugimoto, H., Mikami, A., Kai, K., Sajith, P. K., Shiota, Y., Yoshizawa, K., Asano, K., Suzuki, T. & Itoh, S., Jul 20 2015, In : Inorganic chemistry. 54, 14, p. 7073-7082 10 p.

Research output: Contribution to journalArticle

Osmium
osmium
Alkenes
Oxidants
alkenes
5 Citations (Scopus)

Cobalt-Carbon Bond Formation Reaction via Ligand Reduction of Porphycene-Cobalt(II) Complex and Its Noninnocent Reactivity

Koide, T., Aritome, I., Saeki, T., Morita, Y., Shiota, Y., Yoshizawa, K., Shimakoshi, H. & Hisaeda, Y., Jan 1 2018, In : ACS Omega. 3, 4, p. 4027-4034 8 p.

Research output: Contribution to journalArticle

Cobalt
Carbon
Ligands
Metals
porphycene
48 Citations (Scopus)

Cobalt-catalyzed transformation of molecular dinitrogen into silylamine under ambient reaction conditions

Imayoshi, R., Tanaka, H., Matsuo, Y., Yuki, M., Nakajima, K., Yoshizawa, K. & Nishibayashi, Y., Jun 1 2015, In : Chemistry - A European Journal. 21, 24, p. 8905-8909 5 p.

Research output: Contribution to journalArticle

Cobalt
Discrete Fourier transforms
Bearings (structural)
Reducing Agents
Catalyst activity
4 Citations (Scopus)

Combined theoretical and experimental study on alcoholysis of amides on CeO2 surface: A catalytic interplay between Lewis acid and base sites

Kamachi, T., Siddiki, S. M. A. H., Morita, Y., Rashed, M. N., Kon, K., Toyao, T., Shimizu, K. I. & Yoshizawa, K., Apr 1 2018, In : Catalysis Today. 303, p. 256-262 7 p.

Research output: Contribution to journalArticle

Lewis Bases
Lewis Acids
Amides
Catalysts
Acids
18 Citations (Scopus)

Computational exploration of the mechanism of the hydrogenation step of the anthraquinone process for hydrogen peroxide production

Kamachi, T., Ogata, T., Mori, E., Iura, K., Okuda, N., Nagata, M. & Yoshizawa, K., Apr 23 2015, In : Journal of Physical Chemistry C. 119, 16, p. 8748-8754 7 p.

Research output: Contribution to journalArticle

Anthraquinones
anthraquinones
hydrogen peroxide
Hydrogen peroxide
Hydrogen Peroxide
2 Citations (Scopus)

Computational mutation study of the roles of catalytic residues in coenzyme B12-dependent diol dehydratase

Doitomi, K., Kamachi, T., Toraya, T. & Yoshizawa, K., Jan 1 2016, In : Bulletin of the Chemical Society of Japan. 89, 8, p. 955-964 10 p.

Research output: Contribution to journalArticle

Propanediol Dehydratase
Enzymes
Stabilization
Activation energy
Deprotonation

Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical

Abdel-Rahman, M. A., El-Gogary, T. M., Al-Hashimi, N., Shibl, M. F., Yoshizawa, K. & El-Nahas, A. M., Dec 1 2019, In : Scientific reports. 9, 1, 15361.

Research output: Contribution to journalArticle

Open Access
Biofuels
Thermodynamics
1-Butanol
methyl radical
methyl cellosolve
4 Citations (Scopus)
Cyclobutanes
Ground state
Dimerization
Energy gap
Molecules
5 Citations (Scopus)

Contribution of Coulomb Interactions to a Two-Step Crystal Structure Phase Transformation Coupled with a Significant Change in Spin Crossover Behavior for a Series of Charged FeII Complexes from 2,6-Bis(2-methylthiazol-4-yl)pyridine

Takahashi, K., Okai, M., Mochida, T., Sakurai, T., Ohta, H., Yamamoto, T., Einaga, Y., Shiota, Y., Yoshizawa, K., Konaka, H. & Sasaki, A., Feb 5 2018, In : Inorganic chemistry. 57, 3, p. 1277-1287 11 p.

Research output: Contribution to journalArticle

Coulomb interactions
Sulfur
phase transformations
Cations
Enthalpy
5 Citations (Scopus)

Controlling the redox properties of a pyrroloquinolinequinone (PQQ) derivative in a ruthenium(ii) coordination sphere

Mitome, H., Ishizuka, T., Shiota, Y., Yoshizawa, K. & Kojima, T., Feb 21 2015, In : Dalton Transactions. 44, 7, p. 3151-3158 8 p.

Research output: Contribution to journalArticle

Ruthenium
Ligands
Derivatives
Oxidation-Reduction
X ray crystallography
7 Citations (Scopus)

Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin

Morita, Y., Oohora, K., Mizohata, E., Sawada, A., Kamachi, T., Yoshizawa, K., Inoue, T. & Hayashi, T., Feb 1 2016, In : Inorganic Chemistry. 55, 3, p. 1287-1295 9 p.

Research output: Contribution to journalArticle

myoglobin
Myoglobin
Cyanides
cyanides
Heme
5 Citations (Scopus)

Cupric-superoxide complex that induces a catalytic aldol reaction-type C–C bond formation

Abe, T., Hori, Y., Shiota, Y., Ohta, T., Morimoto, Y., Sugimoto, H., Ogura, T., Yoshizawa, K. & Itoh, S., Dec 1 2019, In : Communications Chemistry. 2, 1, 12.

Research output: Contribution to journalArticle

Open Access
Superoxides
carbonyl compound
Carbonyl compounds
transition element
copper
1 Citation (Scopus)

Density-Functional Tight-Binding Study on the Effects of Interfacial Water in the Adhesion Force between Epoxy Resin and Alumina Surface

Yoshizawa, K., Murata, H. & Tanaka, H., Nov 27 2018, In : Langmuir. 34, 47, p. 14428-14438 11 p.

Research output: Contribution to journalArticle

Epoxy Resins
Aluminum Oxide
epoxy resins
Epoxy resins
adhesion
4 Citations (Scopus)

DFT exploration of active site motifs in methane hydroxylation by Ni-ZSM-5 zeolite

Mahyuddin, M. H. & Yoshizawa, K., Jan 1 2018, In : Catalysis Science and Technology. 8, 22, p. 5875-5885 11 p.

Research output: Contribution to journalArticle

Hydroxylation
Methane
Density functional theory
Methanol
Chemical activation
7 Citations (Scopus)

Dioxygen Activation on Cu-MOR Zeolite: Theoretical Insights into the Formation of Cu2O and Cu3O3 Active Species

Mahyuddin, M. H., Tanaka, T., Staykov, A., Shiota, Y. & Yoshizawa, K., Aug 20 2018, In : Inorganic chemistry. 57, 16, p. 10146-10152 7 p.

Research output: Contribution to journalArticle

Zeolites
Chemical activation
activation
Oxygen
Methane
54 Citations (Scopus)

Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, Cu)

Mahyuddin, M. H., Staykov, A. T., Shiota, Y. & Yoshizawa, K., Dec 2 2016, In : ACS Catalysis. 6, 12, p. 8321-8331 11 p.

Research output: Contribution to journalArticle

Methane
Methanol
Metals
Catalyst activity
Activation energy
8 Citations (Scopus)

Directional Electron Transfer in Crystals of [CrCo] Dinuclear Complexes Achieved by Chirality-Assisted Preparative Method

Kanegawa, S., Shiota, Y., Kang, S., Takahashi, K., Okajima, H., Sakamoto, A., Iwata, T., Kandori, H., Yoshizawa, K. & Sato, O., Nov 2 2016, In : Journal of the American Chemical Society. 138, 43, p. 14170-14173 4 p.

Research output: Contribution to journalArticle

Chirality
Electrons
Polarization
Ligands
Crystals
81 Citations (Scopus)

Direct Transformation of Molecular Dinitrogen into Ammonia Catalyzed by Cobalt Dinitrogen Complexes Bearing Anionic PNP Pincer Ligands

Kuriyama, S., Arashiba, K., Tanaka, H., Matsuo, Y., Nakajima, K., Yoshizawa, K. & Nishibayashi, Y., Jan 1 2016, In : Angewandte Chemie - International Edition. 55, 46, p. 14291-14295 5 p.

Research output: Contribution to journalArticle

Bearings (structural)
hydrazine
Cobalt
Ammonia
Ligands
15 Citations (Scopus)

Disilaruthena- and Ferracyclic Complexes Containing Isocyanide Ligands as Effective Catalysts for Hydrogenation of Unfunctionalized Sterically Hindered Alkenes

Sunada, Y., Ogushi, H., Yamamoto, T., Uto, S., Sawano, M., Tahara, A., Tanaka, H., Shiota, Y., Yoshizawa, K. & Nagashima, H., Mar 21 2018, In : Journal of the American Chemical Society. 140, 11, p. 4119-4134 16 p.

Research output: Contribution to journalArticle

Hydrogenation
Cyanides
Alkenes
Olefins
Ligands
1 Citation (Scopus)

Dual Catalytic Cycle of H2 and H2O Oxidations by a Half-Sandwich Iridium Complex: A Theoretical Study

Ikeda, K., Hori, Y., Mahyuddin, M. H., Shiota, Y., Staykov, A. T., Matsumoto, T., Yoshizawa, K. & Ogo, S., Jun 3 2019, In : Inorganic Chemistry. 58, 11, p. 7274-7284 11 p.

Research output: Contribution to journalArticle

Iridium
iridium
Oxidation
oxidation
cycles
1 Citation (Scopus)

Effects of electron-phonon coupling on quantum interference in polyenes

Tsuji, Y. & Yoshizawa, K., Oct 7 2018, In : Journal of Chemical Physics. 149, 13, 134115.

Research output: Contribution to journalArticle

Polyenes
interference
Atoms
Electrons
Electrodes

Efficient 1H NMR chiral discrimination of sulfoxides caused by the dynamic nature of (R,R)-3′,3″-biBINOL

Kawanami, T., Ishizuka, K., Furuno, H., Shiota, Y., Yoshizawa, K. & Inanaga, J., Nov 15 2017, In : Tetrahedron Asymmetry. 28, 11, p. 1587-1590 4 p.

Research output: Contribution to journalArticle

Sulfoxides
Chirality
chirality
Discrete Fourier transforms
Dimers
6 Citations (Scopus)

Electrical Conductance and Diode-Like Behavior of Substituted Azulene

El-Nahas, A. M., Staykov, A. T. & Yoshizawa, K., Feb 9 2017, In : Journal of Physical Chemistry C. 121, 5, p. 2504-2511 8 p.

Research output: Contribution to journalArticle

azulene
Green's function
Density functional theory
Diodes
diodes
1 Citation (Scopus)

Electrical conductivity of dithiophene-based diblock molecular junctions

El-Nahas, A. M., Gamea, A., El-Hendawy, M. M. & Yoshizawa, K., Jan 1 2017, In : Computational and Theoretical Chemistry. 1099, p. 64-74 11 p.

Research output: Contribution to journalArticle

Electric Conductivity
thiols
electrical resistivity
rectification
Hamiltonians

Electronic transport investigation of redox-switching of azulenequinones/hydroquinones: Via first-principles studies

Haidar, E. A., Tawfik, S. A., Stampfl, C., Hirao, K., Yoshizawa, K., El-Demerdash, S. H., Nakajima, T. & El-Nahas, A. M., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 32, p. 17859-17867 9 p.

Research output: Contribution to journalArticle

Hydroquinones
azulene
electronics
Oxidation
oxidation
5 Citations (Scopus)

Energetic mechanism of cytochrome c-cytochrome c oxidase electron transfer complex formation under turnover conditions revealed by mutational effects and docking simulation

Sato, W., Hitaoka, S., Inoue, K., Imai, M., Saio, T., Uchida, T., Shinzawa-Itoh, K., Yoshikawa, S., Yoshizawa, K. & Ishimori, K., Jul 15 2016, In : Journal of Biological Chemistry. 291, 29, p. 15320-15331 12 p.

Research output: Contribution to journalArticle

Electron Transport Complex IV
Cytochromes c
Static Electricity
Free energy
Electrons
4 Citations (Scopus)

Esterification of Tertiary Amides by Alcohols Through C−N Bond Cleavage over CeO2

Toyao, T., Nurnobi Rashed, M., Morita, Y., Kamachi, T., Hakim Siddiki, S. M. A., Ali, M. A., Touchy, A. S., Kon, K., Maeno, Z., Yoshizawa, K. & Shimizu, K. I., Jan 9 2019, In : ChemCatChem. 11, 1, p. 449-456 8 p.

Research output: Contribution to journalArticle

Arrhenius plots
Energy barriers
Esterification
Temperature programmed desorption
Amides
11 Citations (Scopus)

First-principles calculations of electron transport through azulene

El-Nahas, A. M., Staykov, A. T. & Yoshizawa, K., May 5 2016, In : Journal of Physical Chemistry C. 120, 17, p. 9043-9052 10 p.

Research output: Contribution to journalArticle

azulene
Hamiltonians
Naphthalene
Green's function
Density functional theory