S. Sakaki

发表

Theory of emission state of tris(8-quinolinolato)aluminum and its related compounds

M. Sugimoto, S. Sakaki, K. Sakanoue, 2001 .

Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors

S. Sakaki, M. Deshmukh, 2011 .

Complicated Electronic Process of C–C σ-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study

S. Sakaki, Hirofumi Sato, A. Ishikawa, 2012 .

Theoretical Study of C-H σ-Bond Activation and Related Reactions

S. Sakaki, 2003 .

A Theoretical Study on the Oxidative Addition of a Si–H σ-Bond to [MCl(CO)(PH3)2] (M = Rh or Ir). Similarities to and Differences from [M′(PH3)2] (M′ = Pd or Pt) and [RhCl(PH3)2]

M. Sugimoto, S. Sakaki, Yuka Ujino, 1996 .

OXIDATIVE ADDITION OF SIH4 TO PT(PH3)2. AN AB INITIO MO/MP4 STUDY

S. Sakaki, M. Ieki, 1991 .

Aromatic C–H σ-Bond Activation by Ni0, Pd0, and Pt0 Alkene Complexes: Concerted Oxidative Addition to Metal vs Ligand-to-Ligand H Transfer Mechanism

S. Sakaki, Shuwei Tang, O. Eisenstein, 2017 .

Theoretical Study of Dihydrogen Activation by a Trinuclear Ruthenium μ3-Imido Complex

S. Sakaki, Y. Nakajima, Y. Nakao, 2012 .

M2E2 four-member ring structure, M2(μ-EH2)2(P2)2 (M=Pd or Pt; E=Si or Ge; P2=(PH3)2 or H2PCH2CH2PH2) versus μ-disilene and μ-digermene-bridged structures, M2(μ-E2H4)(P2)2. A theoretical study

M. Sugimoto, S. Sakaki, Saori Yamaguchi, 2001 .

σ-Bond Activation by Transition Metal Complexes and Its Analogous Reactions. A Theoretical Study

S. Sakaki, 2000 .

Oxidative addition of a C-H σ bond to M(PH3)2 (M = Pd or Pt). An ab initio molecular orbital study on the chelate phosphine effect

M. Sugimoto, S. Sakaki, Bishajit Biswas, 1997 .

Oxidative addition reactions of saturated Si-X bonds (X = H, F, C, or Si) to Pt(PH3)2. An ab initio MO/MP4 study

S. Sakaki, M. Ieki, 1993 .

Characterization of Rh-Al Bond in Rh(PAlP) (PAlP = Pincer-type Diphosphino-Aluminyl Ligand) in Comparison with Rh(L)(PMe3)2 (L = AlMe2, Al(NMe2)2, BR2, SiR3, CH3, Cl, or OCH3): Theoretical Insight.

S. Sakaki, Y. Nakao, N. Kuriakose, 2019, Inorganic chemistry.

How To Perform Suzuki–Miyaura Reactions of Nitroarene or Nitrations of Bromoarene Using a Pd0 Phosphine Complex: Theoretical Insight and Prediction

S. Sakaki, Rong-Lin Zhong, Y. Nakao, 2018, Organometallics.

Platinum-catalyzed hydrosilylation of ethylene. A theoretical study on the reaction mechanism involving cis–trans isomerization of PtH(SiH3)(PH3)2

M. Sugimoto, S. Sakaki, Yasuo Musashi, 1999 .

Bonding nature and reaction behavior of inter-element linkages with transition metal complexes. A theoretical study

M. Sugimoto, S. Sakaki, Yasuo Musashi, 2000 .

Noble reaction features of bromoborane in oxidative addition of B-Br σ-bond to [M(PMe3)2] (M=Pt or Pd): theoretical study.

S. Sakaki, Guixiang Zeng, 2011, Inorganic chemistry.

An analysis of 3D solvation structure in biomolecules: application to coiled coil serine and bacteriorhodopsin.

Shigeyoshi Sakaki, Hirofumi Sato, Daisuke Yokogawa, 2010, The journal of physical chemistry. B.

Theoretical study of the Cp2Zr-catalyzed hydrosilylation of ethylene. Reaction mechanism including new sigma-bond activation.

Shigeyoshi Sakaki, Michinori Sumimoto, Manabu Sugimoto, 2004, Journal of the American Chemical Society.

Theoretical study of trans-metalation process in palladium-catalyzed borylation of iodobenzene with diboron.

Shigeyoshi Sakaki, Michinori Sumimoto, S. Sakaki, 2004, Journal of the American Chemical Society.

Room Temperature Magnetoresistance in Single-Molecule Devices

K. Morokuma, S. Sakaki, K. Yamashita, 2015 .

Theoretical study of rhodium(III)-catalyzed hydrogenation of carbon dioxide into formic acid. Significant differences in reactivity among rhodium(III), rhodium(I), and ruthenium(II) complexes.

S. Sakaki, Yasuo Musashi, 2002, Journal of the American Chemical Society.

Theoretical study of 1,6-anhydrosugar formation from phenyl D-glucosides under basic condition: reasons for higher reactivity of β-anomer.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2010, The Journal of organic chemistry.

A 3D-RISM-SCF method with dual solvent boxes for a highly polarized system: application to 1,6-anhydrosugar formation reaction of phenyl α- and β-D-glucosides under basic conditions.

S. Sakaki, Takashi Hosoya, S. Aono, 2013, Physical chemistry chemical physics : PCCP.

Oscillator strength of symmetry-forbidden d-d absorption of octahedral transition metal complex: theoretical evaluation.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2012, Inorganic chemistry.

Binding energy of transition-metal complexes with large pi-conjugate systems. Density functional theory vs post-Hartree-Fock methods.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2007, The journal of physical chemistry. A.

Absorption of CO2 and CS2 into the Hofmann-type porous coordination polymer: electrostatic versus dispersion interactions.

S. Sakaki, S. Kitagawa, M. Deshmukh, 2013, Journal of the American Chemical Society.

Distortion of Electronic Structure in Solvated Molecules: Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method

Fumio Hirata, Shigeyoshi Sakaki, Hirofumi Sato, 2004 .

Study of the Temperature Dependence of the Reaction of NO3 with CH3I and the Estimation of Its Impact on Atmospheric Iodine Chemistry

M. Kawasaki, S. Sakaki, H. Tachikawa, 2008 .

Evaluation procedure of electrostatic potential in 3D-RISM-SCF method and its application to hydrolyses of cis- and transplatin complexes.

S. Sakaki, S. Aono, 2012, The journal of physical chemistry. B.

Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2011, Dalton transactions.

Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55.

S. Sakaki, M. Ehara, Bo Zhu, 2020, Physical chemistry chemical physics : PCCP.

Methylviologen-pendant iron porphyrins as models of a reduction enzyme: six-electron reduction of nitrobenzene to anilineElectronic supplementary information (ESI) available: time-courses of reduction, UV-VIS spectral changes, cyclic voltammograms, EPR spectra, conversion and yield percentages for t

S. Sakaki, T. Hamada, Hiroaki Koga, 2003 .

Nickel-catalyzed double carboxylation of alkynes employing carbon dioxide.

S. Sakaki, J. Terao, Tetsuaki Fujihara, 2014, Organic letters.

An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2006 .

Theoretical study of M(PH3)2 complexes of C60, corannulene (C20H10), and sumanene (C21H12) (M = Pd or Pt). Unexpectedly large binding energy of M(PH3)2(C60).

S. Sakaki, Hirofumi Sato, Y. Nakao, 2005, The journal of physical chemistry. A.

Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M2(μ-η2-H···SiH2)2(PH3)2 (M = Pd or Pt). New Insight into the Bonding Nature

S. Sakaki, K. Osakada, Hirofumi Sato, 2005 .

Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules

S. Sakaki, Hirofumi Sato, Y. Nakao, 2006 .

Silapropargyl/silaallenyl and silylene acetylide complexes of [Cp(CO)2W]+. Theoretical study of their interesting bonding nature and formation reaction.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2006, Journal of the American Chemical Society.

Theoretical study of rhenium dinuclear complexes: Re-Re bonding nature and electronic structure.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2006, The journal of physical chemistry. A.

Theoretical study of Cp2Zr-, (MeO)2Zr-, and M(PH3)-mediated coupling reactions of acetylenes (M = Ni, Pt). Significant differences between early- and late-transition-metal complexes

S. Sakaki, Hirofumi Sato, Y. Nakao, 2005 .

Efficient Catalyst for Acceptorless Alcohol Dehydrogenation: Interplay of Theoretical and Experimental Studies

S. Sakaki, Guixiang Zeng, K. Fujita, 2014 .

Unexpected electronic process of H2 activation by a new nickel borane complex: comparison with the usual homolytic and heterolytic activations.

S. Sakaki, Guixiang Zeng, 2013, Inorganic chemistry.

DFT Mechanistic Study on Alkene Hydrogenation Catalysis of Iron Metallaboratrane: Characteristic Features of Iron Species

S. Sakaki, Ming Lei, Longfei Li, 2017 .

Effects of PAr3 Ligands on Direct Arylation of Heteroarenes with Isolated [Pd(2,6-Me2C6H3)(μ-O2CMe)(PAr3)]4 Complexes

S. Sakaki, F. Ozawa, Masayuki Wakioka, 2014 .

Factors Controlling the Reactivity of Heteroarenes in Direct Arylation with Arylpalladium Acetate Complexes

S. Sakaki, F. Ozawa, Masayuki Wakioka, 2013 .

Alternative couplings of solute–solvent interaction in RISM–SCF method

S. Sakaki, Hirofumi Sato, Daisuke Yokogama, 2007 .

The Reaction Pathway Leading to Dinuclear Rhodium and Iridium Complexes from Alkyne-Containing Bisphosphine Ligands

S. Sakaki, K. Okamoto, K. Ohe, 2020 .

Reaction Behavior of NO Molecule on Surface of Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element.

S. Sakaki, M. Ehara, K. Ishimura, 2019, The journal of physical chemistry. A.

Mo-Mo Quintuple Bond is Highly Reactive in H-H, C-H, and O-H σ-Bond Cleavages Because of the Polarized Electronic Structure in Transition State.

S. Sakaki, Yue Chen, 2017, Inorganic chemistry.

Theoretical Mechanistic Study of Novel Ni(0)-Catalyzed [6 – 2 + 2] Cycloaddition Reactions of Isatoic Anhydrides with Alkynes: Origin of Facile Decarboxylation

S. Sakaki, T. Kurahashi, S. Matsubara, 2013 .

Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum

S. Sakaki, Hirofumi Sato, Y. Nakao, 2011 .

Theoretical study of metallasilatranes; Bonding nature and prediction of new metallasilatrane

S. Sakaki, S. Tsukamoto, D. Kawai, 2011 .

Theoretical investigation of μ-O-bridged dinuclear Re complexes: Electronic structure, bonding nature, and absorption spectra

S. Sakaki, Y. Nakao, Ken Saito, 2009 .

Deep blue mixed-valent PtIIIPtIIIPtII complex [Pt3Br2(mu-pz)6] (pz=pyrazolate) showing valence-detrapping behavior in solution.

S. Sakaki, T. Kojima, M. Ônishi, 2006, Chemistry.

Theoretical Study of Pd11 Si6 Nanosheet Compounds Including Seven-Coordinated Si Species and Its Ge Analogues.

S. Sakaki, H. Nagashima, Y. Sunada, 2016, Chemistry.

A theoretical study of luminescent vapochromic compounds including an AuCu2(NHC)2 core.

S. Sakaki, S. Tsukamoto, 2013, Dalton transactions.

Syntheses and luminescent properties of 3,5-diphenylpyrazolato-bridged heteropolynuclear platinum complexes. The influence of chloride ligands on the emission energy revealed by the systematic replacement of chloride ligands by 3,5-dimethylpyrazolate.

S. Sakaki, N. Kitamura, Yasuhiro Arikawa, 2012, Inorganic chemistry.

Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical study of real catalyst, ligand effects, and solvation effects.

S. Sakaki, T. Matsunaga, Hirofumi Sato, 2005, Journal of the American Chemical Society.

Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer.

S. Sakaki, S. Kitagawa, R. Matsuda, 2018, Journal of the American Chemical Society.

An ab initio molecular-orbital study of insertion of CO2 into a RhI–H bond

S. Sakaki, Yasuo Musashi, 1994 .

Ab initio MO and SD-CI study of (carbon dioxide)bis(phosphine)nickel. Electron correlation effects on geometry, binding energy, and electronic structure

K. Morokuma, S. Sakaki, N. Koga, 1990 .

Ab initio MO study of carbon dioxide insertion into a methyl-copper(I) bond. Critical difference from CO2 insertion into a hydrogen-copper(I) bond

S. Sakaki, K. Ohkubo, 1989 .

Formation of the Oxanickelacyclopentene Complex from Nickel(0), Carbon Dioxide, and Alkyne. An ab initio MO/SD-CI Study. Part II. Reactivity and Regioselectivity of Hydroxyacetylene

S. Sakaki, T. Hamada, T. Arai, 1995 .

Formation of the oxanickelacyclopentene complex from nickel(0), carbon dioxide, and alkyne. An ab initio MO/SD-CI study

S. Sakaki, T. Arai, Kazuya Mine, 1993 .

Characteristic features of carbon dioxide insertion into a copper-hydrogen bond. An ab initio MO study

S. Sakaki, K. Ohkubo, 1988 .

Coordination mode and bonding nature of carbon dioxide in d8 [Co(alcn(2(CO2)]- (alcn = HNCHCHCHO-). An ab initio MO study

S. Sakaki, A. Dedieu, 1987 .

Can carbon dioxide coordinate to a nickel(I) complex? An ab initio MO/SD-CI study

S. Sakaki, 1990 .

Electronic structure and enhanced reactivity of carbon dioxide coordinated with a rhodium(I) complex. An ab initio MO study

K. Morokuma, S. Sakaki, N. Koga, 1989 .

An ab initio MO/SD-CI study of model complexes of intermediates in electrochemical reduction of carbon dioxide catalyzed by NiCl2(cyclam)

S. Sakaki, 1992 .

Theoretical and Computational Study of a Complex System Consisting of Transition Metal Element(s): How to Understand and Predict Its Geometry, Bonding Nature, Molecular Property, and Reaction Behavior

S. Sakaki, 2015 .

σ-Bond activation of small molecules and reactions catalyzed by transition-metal complexes: theoretical understanding of electronic processes.

S. Sakaki, Guixiang Zeng, Fareed Bhasha Sayyed, 2014, Inorganic chemistry.

Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease

S. Sakaki, S. Kitagawa, Hirofumi Sato, 2011 .

Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)(3)](2+) and its iron(III) analogue.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2010, Dalton transactions.

Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd?

S. Sakaki, Hirofumi Sato, N. Nakatani, 2009 .

Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions.

S. Sakaki, Hirofumi Sato, 2006, The journal of physical chemistry. B.

Pd/NHC-catalyzed cross-coupling reactions of nitroarenes.

S. Sakaki, Rong-Lin Zhong, Y. Nakao, 2019, Chemical communications.

The Suzuki-Miyaura Coupling of Nitroarenes.

S. Sakaki, Rong-Lin Zhong, M. Yadav, 2017, Journal of the American Chemical Society.

Counterion Dependence of Dinitrogen Activation and Functionalization by a Diniobium Hydride Anion

S. Sakaki, H. Kawaguchi, Yutaka Ishida, 2020, Angewandte Chemie.

Counterion Dependence of Dinitrogen Activation and Functionalization by a Diniobium Hydride Anion.

S. Sakaki, H. Kawaguchi, Yutaka Ishida, 2020, Angewandte Chemie.

Electronic structure of four-coordinate iron(I) complex supported by a bis(phosphaethenyl)pyridine ligand.

S. Sakaki, Y. Nakajima, Y. Tamada, 2010, Journal of the American Chemical Society.

PtIPtI bond energy in dinuclear PtI complexes. A theoretical study

M. Sugimoto, S. Sakaki, Fumiko Horiuchi, 1997 .

A theoretical study on CO2 insertion into an M(bond)H bond (M = Rh and Cu)

S. Sakaki, Yasuo Musashi, 1996 .

Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond Activation

S. Sakaki, Y. Nakao, Naofumi Hara, 2021, Topics in Catalysis.

Control of local flexibility towards p-xylene sieving in Hofmann-type porous coordination polymers.

S. Sakaki, S. Kitagawa, J. Zheng, 2020, Chemical communications.

Structural Deformation Energy Modulation Strategy in a Soft Porous Coordination Polymer with Interpenetrated Framework.

S. Sakaki, Fengting Li, Yifan Gu, 2020, Angewandte Chemie.

Host–Guest Interaction Modulation in Porous Coordination Polymers for Inverse Selective CO 2 /C 2 H 2 Separation

S. Sakaki, Ying Wang, Fengting Li, 2021, Angewandte Chemie.

Host-guest Interaction Modulation in Porous Coordination Polymers for Inverse Selective CO2/C2H2 separation.

S. Sakaki, Ying Wang, Fengting Li, 2021, Angewandte Chemie.

Methane Borylation Catalyzed by Ru, Rh, and Ir Complexes in Comparison with Cyclohexane Borylation: Theoretical Understanding and Prediction.

S. Sakaki, Rong-Lin Zhong, 2020, Journal of the American Chemical Society.

Inside Cover: Bidirectional Chemo‐Switching of Spin State in a Microporous Framework (Angew. Chem. Int. Ed. 26/2009)

S. Sakaki, S. Kitagawa, Y. Nakao, 2009 .

A coordination strategy to realize a sextuply-bonded complex.

S. Sakaki, J. Hasegawa, K. Yamaguchi, 2017, Physical chemistry chemical physics : PCCP.

Theoretical study of inverted sandwich type complexes of 4d transition metal elements: interesting similarities to and differences from 3d transition metal complexes.

S. Sakaki, Y. Nakao, Y. Kurokawa, 2012, The journal of physical chemistry. A.

Discrete Sandwich Compounds of Monolayer Palladium Sheets

S. Sakaki, Y. Nakao, H. Kurosawa, 2006, Science.

Discrete Sandwich Compounds of

S. Sakaki, Y. Nakao, H. Kurosawa, 2006 .

A resonance theory consistent with Mulliken-population concept

S. Sakaki, Hirofumi Sato, Y. Nakao, 2011 .

Charge Effects in Photoinduced Electron-Transfer Reactions between [Ru(bpy)3]2+ and Viologen Derivatives

S. Sakaki, T. Hamada, H. Ohtsuka, 1998 .

Theoretical Study on the Vapochromic Ni(II)-Quinonoid Complex: One-Dimensional Stacking Structure-Based Color Switching.

S. Sakaki, M. Hada, N. Nakatani, 2022, The journal of physical chemistry. A.

Surface Modification of Mcr2o4 (M = Mg and Zn) by Cu-Doping: Theoretical Prediction and Experimental Observation of Enhanced Catalysis for Co Oxidation

S. Sakaki, M. Ehara, A. Satsuma, 2022, SSRN Electronic Journal.

sp3 C-H Borylation Catalyzed by Iridium(III) Triboryl Complex: Comprehensive Theoretical Study of Reactivity, Regioselectivity, and Prediction of Excellent Ligand.

S. Sakaki, Rong-Lin Zhong, 2019, Journal of the American Chemical Society.

Theoretical study of one-electron-oxidized salen complexes of group 7 (Mn(iii), Tc(iii), and Re(iii)) and group 10 metals (Ni(ii), Pd(ii), and Pt(ii)) with the 3D-RISM-GMC-QDPT method: localized vs. delocalized ground and excited states in solution.

S. Sakaki, M. Nakagaki, S. Aono, 2017, Physical chemistry chemical physics : PCCP.

3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One.

S. Sakaki, Toshifumi Mori, S. Aono, 2016, Journal of chemical theory and computation.

TRANSITION-METAL COMPLEXES OF N 2 , CO 2 , AND SIMILAR SMALL MOLECULES. AB-initio MO STUDIES OF THEIR STEREOCHEMISTRY AND COORDINATE BONDING NATURE

S. Sakaki, 1990 .

The crucial role of a Ni(I) intermediate in Ni-catalyzed carboxylation of aryl chloride with CO2: a theoretical study.

S. Sakaki, Y. Tsuji, Fareed Bhasha Sayyed, 2013, Chemical communications.

DRIFT and Theoretical Studies of Ethylene/Ethane Separation on Flexible and Microporous [Cu2(2,3‐pyrazinedicarboxylate)2(pyrazine)]n

S. Sakaki, S. Kitagawa, S. Horike, 2014 .

Theoretical Study of Ruthenium-Catalyzed Hydrogenation of Carbon Dioxide into Formic Acid. Reaction Mechanism Involving a New Type of σ-Bond Metathesis

S. Sakaki, Yasuo Musashi, 2000 .

Ab initio MO study of carbon dioxide insertion into a copper(I)-hydrogen bond. Semiquantitative understanding of changes in geometry, bonding, and electron distribution during the reaction

S. Sakaki, K. Ohkubo, 1989 .

A theoretical study of platinum-catalyzed disilylation of alkene

S. Sakaki, M. Ogawa, Yasuo Musashi, 1997 .

Theoretical Study of One-Electron Oxidized Mn(III)- and Ni(II)-Salen Complexes: Localized vs Delocalized Ground and Excited States in Solution.

S. Sakaki, H. Fujii, M. Nakagaki, 2014, Journal of chemical theory and computation.

A modified INDO-MO study of electronic spectra of open-shell transition metal complexes

S. Sakaki, A. Ohyoshi, M. Nishikawa, 1979 .

Dual-Ligand Porous Coordination Polymer Chemiresistor with Modulated Conductivity and Porosity.

S. Sakaki, S. Kitagawa, Gang Xu, 2019, Angewandte Chemie.

A Dual‐Ligand Porous Coordination Polymer Chemiresistor with Modulated Conductivity and Porosity

S. Sakaki, S. Kitagawa, Gang Xu, 2019, Angewandte Chemie.

Stabilization of a Silaaldehyde by its η(2) Coordination to Tungsten.

S. Sakaki, H. Tobita, H. Hashimoto, 2016, Angewandte Chemie.

The CNDO-type Molecular Orbital Calculations of MnO4−, CrO42−, PdX42−, and PdX62−

S. Sakaki, H. Kato, 1973 .

Aurophilicity-mediated Construction of Emissive Porous Molecular Crystals as Versatile Hosts for Liquid and Solid Guests.

S. Sakaki, Hiroyasu Sato, Hajime Ito, 2020, Chemistry.

Why is the η1-C coordination mode preferred for CO2 in [Co(N,N′-ethylenebis(salicydeneaminato))(CO2)]−? an ab-initio MO study

S. Sakaki, A. Dedieu, 1986 .

Stereochemistry and Metal-ligand Interaction of Group VIII Low-Valent Transition Metal Complexes. An ab-initio MO and Energy Decomposition Analysis Study

S. Sakaki, 1986 .

Reductive Cross-Coupling of Conjugated Arylalkenes and Aryl Bromides with Hydrosilanes by Cooperative Palladium/Copper Catalysis.

S. Sakaki, Y. Nakao, Kazuhiko Semba, 2016, Angewandte Chemie.

C−H Bond Activation of Benzene and Methane by M(η2-O2CH)2 (M = Pd or Pt). A Theoretical Study

M. Sugimoto, S. Sakaki, Bishajit Biswas, 2000 .

Ab initio MO study of palladium-assisted nucleophilic attack on a coordinated olefin: semiquantitative understanding of the reaction and the mechanism of palladium acceleration

S. Sakaki, K. Ohkubo, K. Maruta, 1987 .

Nucleophilic attack upon ethylene co-ordinated to mercury(II): a molecular-orbital study concerning the origin of the acceleration by HgII

S. Sakaki, K. Ohkubo, K. Maruta, 1987 .

A Festschrift in honor of Shigeru Nagase

P. Pulay, G. Frenking, S. Sakaki, 2011 .

Syntheses, structures, and coordination chemistry of phosphole-containing hybrid calixphyrins: promising macrocyclic P,N2,X-mixed donor ligands for designing reactive transition-metal complexes.

S. Sakaki, Y. Matano, H. Imahori, 2008, Journal of the American Chemical Society.

Experimental and Theoretical Investigation of an SN2-type Pathway for Borate-Fluorine Bond Cleavage by Electron-Rich Late-Transition Metal Complexes.

S. Sakaki, Yudai Tanaka, H. Matsuzaka, 2020, Inorganic chemistry.

The electronic structure of Ru(III)-ammine complexes and the product distribution from solid-state thermal reaction.

S. Sakaki, A. Ohyoshi, S. Kohata, 1978 .

Semi-empirical UHF-MO Studies of the Spin Distribution and the Bonding Character of Iron-group Fluorides and Some Other Similar Transition Metal Halides

S. Sakaki, S. Yoshida, H. Kato, 1976 .

Semi-empirical SCF-MO Studies of Pd(II)- and Hg(II)-Ethylene Complexes, the Oxymercuration and the Wacker Reaction

S. Sakaki, K. Tarama, H. Kato, 1974 .

Substrate dependent reaction channels of the Wolff–Kishner reduction reaction: A theoretical study

S. Sakaki, Guixiang Zeng, S. Yamabe, 2014, Beilstein journal of organic chemistry.

Hetero-dinuclear complexes of 3d metals with a bridging dinitrogen ligand: theoretical prediction of the characteristic features of geometry and spin multiplicity.

S. Sakaki, M. Nakagaki, 2016, Physical chemistry chemical physics : PCCP.

CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity.

S. Sakaki, M. Nakagaki, 2015, Physical chemistry chemical physics : PCCP.

Isolation of a hydrogen-bridged bis(silylene) tungsten complex: a snapshot of a transition state for 1,3-hydrogen migration.

S. Sakaki, Nozomi Takagi, Yasuhiro Yamada, 2015, Journal of the American Chemical Society.

Iridium-catalyzed borylation of benzene with diboron. Theoretical elucidation of catalytic cycle including unusual iridium(v) intermediate.

Shigeyoshi Sakaki, Hirofumi Sato, S. Sakaki, 2003, Journal of the American Chemical Society.

Photoinduced electron transfer reaction between [Cu(dmp)P2]+or− (P=PPh3 or PPh2(m-C6H4SO3−) and viologen derivatives

S. Sakaki, T. Hamada, T. Arai, 1994 .

Why is the nickel(II) diphenyldiimine complex the best catalyst for polymerization of ethylene in three kinds of cationic nickel(II) complexes, [Ni(CH3)L](+) (L = diphenyldiimine, 2,2 '-bipyridine, or 1,2-diphosphinoethane)? A theoretical study

M. Sugimoto, S. Sakaki, T. Tomita, 2002 .

Reaction paths of carbonyl insertion into the platinum(II)-methyl bond. An MO study

K. Morokuma, K. Kitaura, S. Sakaki, 1983 .

Theoretical study of mononuclear nickel(I), nickel(0), copper(i), and cobalt(I) dioxygen complexes: new insight into differences and similarities in geometry and bonding nature.

S. Sakaki, Yue Chen, 2013, Inorganic chemistry.

Theoretical study of C-H and N-H sigma-bond activation reactions by titinium(IV)-imido complex. Good understanding based on orbital interaction and theoretical proposal for N-H sigma-bond activation of ammonia.

Shigeyoshi Sakaki, Hirofumi Sato, Yoshihide Nakao, 2007, Journal of the American Chemical Society.

A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity

S. Sakaki, T. Hiyama, Hirofumi Sato, 2009 .

Synthesis of a new chiral copper(I) complex and itsapplication to stereoselective photoreduction of[Co(edta)]- (H4edta =ethylenedinitrilotetraacetic acid)

S. Sakaki, Ko-jyoh Tanaka, T. Satoh, 1997 .

Photoinduced electron transfer between [Cu(dmphen)L2]+[dmphen = 2,9-dimethyl-1,10-phenanthroline, L = PPhn(C6H4OMe-p)3 –n(n= 0–3)] and methyl viologen

S. Sakaki, T. Hamada, T. Arai, 1996 .

Geometry, electronic structure, and coordination ability of (diiminoethane)bis(phosphine)copper(1+) at the lowest energy triplet metal-to-ligand charge-transfer excited state. A theoretical study

S. Sakaki, Y. Kase, Hiroki Mizutani, 1992 .

Improvement of the photochemical reactivity of [Cu(dmp)P2]+ (dmp=2,9-dimethyl-1,10-phenanthroline; P=tertiary phosphine) by substituting PPh3 with larger phosphines: application to photoreduction of methylviologen

S. Sakaki, S. Hinokuma, S. Hashimoto, 1987 .

Successful photocatalytic reduction of methylviologen (MV2+) with [Cu(NN)(PPh3)2]+ (NN = 2,9-dimethyl-1,10-phenanthroline or 4,4',6,6'-tetramethyl-2,2'-bipyridine) upon near-UV-light irradiation and a novel solvent effect on its catalytic activity

S. Sakaki, K. Ohkubo, G. Koga, 1986 .

Proton transfers in the Strecker reaction revealed by DFT calculations

S. Sakaki, Guixiang Zeng, S. Yamabe, 2014, Beilstein journal of organic chemistry.

Theoretical prediction of Ni(I)‐catalyst for hydrosilylation of pyridine and quinoline

Shigeyoshi Sakaki, Vijay Singh, Milind M Deshmukh, 2019, J. Comput. Chem..

Theoretical Insight into Catalysis of the Aluminabenzene–Iridium Complex for C(sp3)–H Borylation of NEt3: How to Control α- and β-Regioselectivities?

M. Yamashita, S. Sakaki, Rong-Lin Zhong, 2022, ACS Catalysis.

A theoretical study of co insertion reactions: an assessment of electron correlation effects

S. Sakaki, P. Siegbahn, A. Dedieu, 1987 .

Catalytic dioxygen insertion and aromatic ring opening of 3,5-di-t-butyl-catechol by iron(II) complexes including nitrogen counter ligands

S. Sakaki, Kazumasa Miyata, K. Ohkubo, 1982 .

Heptacoordinate Structures of Organotin Halides with Three Phosphine Donors: Halogen‐Substituent Effect on Geometry

S. Sakaki, D. Bourissou, H. Nakazawa, 2019, European Journal of Inorganic Chemistry.

Can One σ*-Antibonding Orbital Interact with Six Electrons of Lewis Bases? Analysis of a Multiply Interacting σ* Orbital

S. Sakaki, H. Nakazawa, Tatsuya Kawamoto, 2014 .

Coordination Flexibility of the Rh(PXP) Complex to NH3, CO, and C2H4 (PXP = Diphosphine-Based Pincer Ligand; X = B, Al, and Ga): Theoretical Insight.

S. Sakaki, Y. Nakao, Naofumi Hara, 2020, Inorganic chemistry.

Evaluation of the σ-Donation from Group 11 Metals (Cu, Ag, Au) to Silane, Germane, and Stannane Based on the Experimental/Theoretical Systematic Approach

S. Sakaki, D. Bourissou, H. Nakazawa, 2015 .

A theoretical study of an unusual Y-shaped three-coordinate Pt complex: Pt(0) σ-disilane complex or Pt(II) disilyl complex?

S. Sakaki, Nozomi Takagi, 2012, Journal of the American Chemical Society.

Metalloporphyrin-catalyzed hydrogenation of α,β-unsaturated esters

S. Sakaki, K. Ohkubo, T. Arai, 1992 .

Luminescent heteropolynuclear complexes of 3,5-dimethylpyrazolate [Pt2Au2M2(Me2pz)8] (M = Ag, Cu) showing the synergistic effect of three transition elements in the excited state.

S. Sakaki, N. Kitamura, Yasuhiro Arikawa, 2009, Chemistry.

Pd(II)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C-H activation: a theoretical study.

S. Sakaki, Hirofumi Sato, A. Ishikawa, 2010, Dalton transactions.

Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M = RH or Ir; X = H or Cl) : Theoretical study

S. Sakaki, Hirofumi Sato, Y. Nakao, 2007 .

Structures and binding energies of benzene-methane and benzene-benzene complexes : an ab initio SCF/MP2 study

S. Sakaki, H. Ihara, Kenji Kato, 1993 .

Chiral recognition of ferrocytochrome c(II) in electron-transfer reactions with cobalt(III) complexes

S. Sakaki, K. Ohkubo, Yu-ichi Nishijima, 1991 .

Theoretical Study of σ-Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes

S. Sakaki, 2012 .

Factor F430-Like Catalysis of Ni(tmtaa)(tmtaa=Dianion of 6,8,15,17-Tetramethyl-5,14-dihydrodibenzo(b,i)(1,4,8,11)tetraazacyclotetradecine) for Reductive Dehalogenation of Alkyl Halides.

S. Sakaki, T. Arai, Kimio Kashitani, 1994 .

Factor F430-like catalysis of [NiL](L = dianion of 6,8,15,17-tetramethyldibenzo[b,i][1,4,8,11]tetraazacyclotetradecine) in the reduction of alkyl halides

S. Sakaki, T. Arai, H. Kondo, 1992 .

Theoretical study of platinum(0)-catalyzed hydrosilylation of ethylene. Chalk-Harrod mechanism or modified Chalk-Harrod mechanism

M. Sugimoto, S. Sakaki, Nobuteru Mizoe, 1998 .

Pt-catalyzed hydrosilylation of ethylene. A theoretical study of the reaction mechanism

M. Sugimoto, S. Sakaki, Yasuo Musashi, 1999 .

Theoretical Study of N-H σ-Bond Activation by Nickel(0) Complex: Reaction Mechanism, Electronic Processes, and Prediction of Better Ligand.

S. Sakaki, Bo Zhu, Qingxi Meng, 2022, Inorganic chemistry.

How to Stabilize η3-Silapropargyl/Alkynylsilyl Complex of [CpL2M]+(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical Prediction

S. Sakaki, Hirofumi Sato, Y. Nakao, 2009 .

Why does fluoride anion accelerate transmetalation between vinylsilane and palladium(II)-vinyl complex? Theoretical study.

S. Sakaki, T. Hiyama, Hirofumi Sato, 2008, Journal of the American Chemical Society.

Theoretical Study of Tungsten η3-Silaallyl/η3-Vinylsilyl and Vinyl Silylene Complexes: Interesting Bonding Nature and Relative Stability

Shigeyoshi Sakaki, Yoshihide Nakao, S. Sakaki, 2007 .

para-Selective Alkylation of Benzamides and Aromatic Ketones by Cooperative Nickel/Aluminum Catalysis.

S. Sakaki, S. Okumura, Shuwei Tang, 2016, Journal of the American Chemical Society.

Ab initio MO study of nickel(0) complexes: stereochemistry of Ni(PH3)2L (L = H2CO or (CO)2) and comparison of coordinate bonds of various ligands

K. Morokuma, K. Kitaura, S. Sakaki, 1983 .

Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope

S. Sakaki, T. Taketsugu, S. Maeda, 2016 .

Catalytic transfer hydrogenation by a trivalent phosphorus compound: phosphorus-ligand cooperation pathway or P(III) /P(V) redox pathway?

S. Sakaki, T. Taketsugu, S. Maeda, 2014, Angewandte Chemie.

Catalytic epoxidation of alkenes with molecular dioxygen activated by CuXn–ascorbic acid systems (X = F, Cl, Br or I; n= 1 or 2)

S. Sakaki, T. Arai, Eiji Komiya, 1992 .

Why Does the Rhodium-Catalyzed Hydrosilylation of Alkenes Take Place through a Modified Chalk−Harrod Mechanism? A Theoretical Study

M. Sugimoto, S. Sakaki, Michinori Sumimoto, 2002 .

Reasons Two Nonstrained C–C σ-Bonds Can Be Easily Cleaved in Decyanative [4 + 2] Cycloaddition Catalyzed by Nickel(0)/Lewis Acid Systems. Theoretical Insight

S. Sakaki, T. Kurahashi, S. Matsubara, 2015 .

Semi-empirical SCF–MO Studies of Platinum Hydrides and the Insertion Reaction of Ethylene into the Pt(II)–H Bond

S. Sakaki, K. Tarama, H. Kato, 1975 .

CASPT2 study of inverse sandwich-type dinuclear Cr(I) and Fe(I) complexes of the dinitrogen molecule: significant differences in spin multiplicity and coordination structure between these two complexes.

S. Sakaki, M. Nakagaki, 2014, The journal of physical chemistry. A.

Fluoro Silane Activation by Pd/Ni→Si‒F→Lewis Acid Interaction: an Entry to Catalytic Sila-Negishi Coupling.

S. Sakaki, D. Bourissou, K. Miqueu, 2020, Journal of the American Chemical Society.

A DFT study of hydride transfers to the carbonyl oxygen of DDQ

S. Sakaki, S. Yamabe, S. Yamazaki, 2015 .

Hydrogenation catalysis by an iron porphyrin and its application to α,β-unsaturated esters

S. Sakaki, T. Arai, T. Kojima, 1994 .

Reversible Oxidative Addition/Reductive Elimination of a Si-H Bond with Base-Stabilized Silylenes: A Theoretical Insight.

S. Sakaki, A. Baceiredo, Tsuyoshi Kato, 2018, Chemistry.

New Insights into Structures, Stability, and Bonding of μ-Allyl Ligands Coordinated with Pd−Pd and Pd−Pt Fragments

S. Sakaki, Y. Kai, H. Kurosawa, 1996 .

Metal-free approach for hindered amide-bond formation with hypervalent iodine(iii) reagents: application to hindered peptide synthesis

S. Sakaki, K. Maruoka, Hyo-Jun Lee, 2021 .

Bidirectional chemo-switching of spin state in a microporous framework.

Masaaki Ohba, Shigeyoshi Sakaki, Mikio Yamasaki, 2009, Angewandte Chemie.

{2 + 2} Cycloaddition of alkyne with titanium-imido complex: theoretical study of determining factor of reactivity and regioselectivity.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2010, The journal of physical chemistry. A.

A Theoretical Study on the Bond Energy and the Bonding Nature of Dinuclear d10 Metal Complexes: Pt2(PH3)4, PtPd(PH3)4, and Pd2(PH3)4

S. Sakaki, M. Ogawa, Yasuo Musashi, 1995 .

Heterolytic activation of dihydrogen molecule by hydroxo-/sulfido-bridged ruthenium-germanium dinuclear complex. Theoretical insights.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2015, Inorganic chemistry.

C(sp3)–F Bond Activation and Hydrodefluorination of the CF3 Group Catalyzed by a Nickel(II) Hydride Complex: Theoretical Insight into the Mechanism with a Spin-State Change and Two Ion-Pair Intermediates

S. Sakaki, Bo Zhu, 2021, ACS Catalysis.

New palladium(II) complex of P,S-containing hybrid calixphyrin. Theoretical study of electronic structure and reactivity for oxidative addition.

S. Sakaki, Hirofumi Sato, Y. Matano, 2009, Journal of the American Chemical Society.

The important role of the Mo-Mo quintuple bond in catalytic synthesis of benzene from alkynes. A theoretical study.

S. Sakaki, Yue Chen, 2014, Dalton transactions.

Rhodium Complexes Bearing PAlP Pincer Ligands.

S. Sakaki, Y. Nakao, N. Kuriakose, 2018, Journal of the American Chemical Society.

Photoisomerization of Norbornadiene with some Cu(I)-triphenylphosphine and —triphenylarsine complexes

S. Sakaki, K. Ohkubo, H. Fujiwara, 1982 .

Reactions of Silanone(silyl)tungsten and -molybdenum Complexes with MesCNO, (Me2SiO)3, MeOH, and H2O: Experimental and Theoretical Studies

S. Sakaki, K. Ueno, M. Nakagaki, 2017 .

Theoretical study on the transition-metal oxoboryl complex: M-BO bonding nature, mechanism of the formation reaction, and prediction of a new oxoboryl complex.

S. Sakaki, Guixiang Zeng, 2012, Inorganic chemistry.

Magnesiation of Aryl Fluorides Catalyzed by a Rhodium-Aluminum Complex.

S. Sakaki, Y. Nakao, Kazuhiko Semba, 2020, Journal of the American Chemical Society.

A CNDO-type MO Method of the Third Transition Metal Complexes and the Electronic Structure of Methylmercury(II) Halides

S. Sakaki, N. Iwasaki, A. Ohyoshi, 1977 .

New Reduction Catalysis of Metalloporphyrins. Catalytic Reduction of Nitrobenzene to Aniline with Tetraphenylporphyrinato-iron(III) Chloride–NaBH4 System

S. Sakaki, K. Ohkubo, S. Mitarai, 1991 .

Homogeneous Isomerization of 1-Butene Catalyzed by [MX2(PR3)2]–NaBH4 Systems (M=Co, Ni, X=Halides, SCN, PR3=PPhnEt3−n)− Acceleration by Phosphine Addition and Stereoselectivity

S. Sakaki, H. Kanai, T. Sakatani, 1987 .

Theoretical Study of Nickel-Catalyzed Selective Alkenylation of Pyridine: Reaction Mechanism and Crucial Roles of Lewis Acid and Ligands in Determining the Selectivity.

S. Sakaki, M. Deshmukh, Y. Nakao, 2017, The Journal of organic chemistry.

C2H4 Insertion into PtII-SiH3 and PtII-H Bonds. An ab Initio MO/MP4 Study

S. Sakaki, M. Ogawa, Yasuo Musashi, 1994 .

Generation of dihydrogen molecule and hydrosilylation of carbon dioxide catalyzed by zinc hydride complex: theoretical understanding and prediction.

S. Sakaki, M. Deshmukh, 2014, Inorganic chemistry.

A hydrolysis of ester catalyzed by pentaammine-imidazolatoruthenium(III) complexes

S. Sakaki, A. Ohyoshi, T. Uchida, 1980 .

Studies of the Ruthenium Complexes. XIII. Kinetic Studies of Electrontransfer Reactions between Aquapentaammineruthenium(II) and Halopentaammineruthenium(III) Comlexes

S. Sakaki, A. Ohyoshi, T. Yamashita, 1977 .

Heterometallic d8-d10 Coupling of Rh(I) and M(0) (M = Pd, Pt) in a Sandwich Framework of pπ-Conjugated Ligands.

S. Sakaki, Tetsuro Murahashi, Koji Yamamoto, 2021, Chemistry.

Spin–orbit coupling in a model Hamiltonian for d–d excited states of Ni2+ ion aqueous solution

S. Sakaki, S. Iuchi, 2010 .

How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study.

S. Sakaki, M. Ehara, K. Ishimura, 2015, Journal of the American Chemical Society.

Two‐step evaluation of binding energy and potential energy surface of van der Waals complexes

Milind M. Deshmukh, Shigeyoshi Sakaki, S. Sakaki, 2012, J. Comput. Chem..

Reactions of a Silylyne Complex with Aldehydes: Formation of W-Si-O-C Four-Membered Metallacycles and Their Metathesis-Like Fragmentation.

S. Sakaki, Nozomi Takagi, H. Tobita, 2019, Chemistry.

Formation of a germylyne complex: dehydrogenation of a hydrido(hydrogermylene)tungsten complex with mesityl isocyanate.

S. Sakaki, H. Tobita, M. Ray, 2012, Angewandte Chemie.

Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior

S. Sakaki, Hirofumi Sato, Y. Nakao, 2010 .

Molecule in Soft-Crystal at Ground and Excited States: Theoretical Approach

S. Sakaki, J. Zheng, 2022, Journal of Photochemistry and Photobiology C: Photochemistry Reviews.

Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach

S. Sakaki, Hajime Ito, S. Aono, 2019, The Journal of Physical Chemistry C.

Phosphorus-containing hybrid calixphyrins: promising mixed-donor ligands for visible and efficient palladium catalysts.

S. Sakaki, Y. Matano, H. Imahori, 2006, Journal of the American Chemical Society.

Synthesis of a new copper(I) complex, [Cu(tmdcbpy)2]+ (tmdcbpy = 4,4′,6,6′-tetramethyl-2,2′-bipyridine-5,5′-dicarboxylic acid), and its application to solar cells

S. Sakaki, Takahiro Kuroki, T. Hamada, 2002 .

Iridium Hydride Mediated Stannane–Fluorine and −Chlorine σ-Bond Activation: Reversible Switching between X-Type Stannyl and Z-Type Stannane Ligands

S. Sakaki, D. Bourissou, H. Nakazawa, 2017 .

Theoretical and computational studies of organometallic reactions: successful or not?

S. Sakaki, Hirofumi Sato, Yu-ya Ohnishi, 2010, Chemical record.

Solvation effects in oxidative addition reaction of Methyliodide to Pt(II) complex: A theoretical study with RISM–SCF method

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2008 .

Embedded Cluster Model for Al2O3 and AlPO4 Surfaces Using Point Charges and Periodic Electrostatic Potential

S. Sakaki, Masafuyu Matsui, 2017 .

Characterization of AlPO4(110) Surface in Adsorption of Rh Dimer and Its Comparison with γ-Al2O3(100) Surface: A Theoretical Study

S. Sakaki, M. Machida, Masafuyu Matsui, 2015 .

Interest in new heterodinuclear transition-metal/main-group-metal complexes: DFT study of electronic structure and mechanism of fluoride sensing function.

S. Sakaki, S. Yamabe, W. Guan, 2013, Dalton transactions.

A molecular level study of selective cation capture by a host–guest mechanism for 25,26,27,28-tetramethoxycalix[4]arene in MClO4 solution (M = Na, K)

S. Sakaki, Hirofumi Sato, Kento Kasahara, 2015 .

Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2008, The journal of physical chemistry. A.

Heteropolynuclear complexes of 3,5-dimethylpyrazolate [Pt2M4(Me2pz)8] (M = Ag, Cu). Highly luminescent character of the triplet excited state based on mixed-metal cores.

S. Sakaki, T. Kojima, N. Kitamura, 2008, Inorganic chemistry.

Theoretical study of pyrazolate-bridged dinuclear platinum(II) complexes: interesting potential energy curve of the lowest energy triplet excited state and phosphorescence spectra.

S. Sakaki, Y. Nakao, Ken Saito, 2008, Inorganic chemistry.

How to Control Inversion vs Retention Transmetalation between PdII-Phenyl and CuI-Alkyl Complexes: Theoretical Insight.

S. Sakaki, Y. Nakao, Kazuhiko Semba, 2017, Journal of the American Chemical Society.

Four-Electron Reduction of Dioxygen on a Metal Surface: Models of Dissociative and Associative Mechanisms in a Homogeneous System.

S. Sakaki, Y. Ohki, T. Takao, 2020, Inorganic chemistry.

Synthesis of thiophene-containing hybrid calixphyrins of the 5,10-porphodimethene type.

S. Sakaki, Y. Matano, H. Imahori, 2008, The Journal of organic chemistry.

[2 + 2]-type Reaction of Metal-Metal σ-Bond with Fullerene Forming an η1-C60 Metal Complex: Mechanistic Details of Formation Reaction and Prediction of a New η1-C60 Metal Complex.

S. Sakaki, Xiang Zhao, Hong Zheng, 2017, Inorganic chemistry.

Theoretical study of excited states of pyrazolate- and pyridinethiolate-bridged dinuclear platinum(II) complexes: relationship between geometries of excited states and phosphorescence spectra.

S. Sakaki, Y. Nakao, K. Umakoshi, 2010, Inorganic chemistry.

Frontier orbitals and transition states in the oxidation and degradation of L-ascorbic acid: a DFT study.

S. Sakaki, S. Yamabe, S. Yamazaki, 2015, Organic & biomolecular chemistry.

Experimental and theoretical studies of Si-Cl and Ge-Cl σ-bond activation reactions by iridium-hydride.

S. Sakaki, H. Nakazawa, S. Takemoto, 2016, Dalton transactions.

Proposal of new QM/MM approach for geometry optimization of periodic molecular crystal: Self-consistent point charge representation for crystalline effect on target QM molecule

S. Sakaki, S. Aono, 2012 .

Systematic assessment on aqueous pKa and pKb of an amino acid base on RISM-SCF-SEDD method: Toward first principles calculations

S. Sakaki, Hirofumi Sato, Kentaro Kido, 2012 .

Theoretical study of magnesium fluoride in aqueous solution.

Y. Sugita, S. Sakaki, Hirofumi Sato, 2011, The journal of physical chemistry. B.

Solvation structure of coronene-transition metal complex: a RISM-SCF study.

S. Sakaki, Hirofumi Sato, Chisa Kikumori, 2011, Physical chemistry chemical physics : PCCP.

Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6].

Shigeyoshi Sakaki, Hirofumi Sato, S. Sakaki, 2010, Physical chemistry chemical physics : PCCP.

Carbon dioxide capture at the molecular level.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009, Physical chemistry chemical physics : PCCP.

A theoretical study of the liquid structure of nitromethane with RISM method

S. Sakaki, Hirofumi Sato, S. Hayaki, 2009 .

New generation of the reference interaction site model self-consistent field method: introduction of spatial electron density distribution to the solvation theory.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2007, The Journal of chemical physics.

Comparison of electronic structure theories for solvated molecules: RISM-SCF versus PCM

Shigeyoshi Sakaki, Hirofumi Sato, S. Sakaki, 2004 .

ESR and MO studies of some C4v symmetrical ruthenium(III) complexes

S. Sakaki, K. Ohkubo, A. Ohyoshi, 1982 .

Semi-empirical SCF-MO Studies of Electronic Structures of Pt-Ethylene and Pt-Acetylene Complexes

S. Sakaki, T. Kawamura, H. Kato, 1975 .

Platinum(II) hydride silanone complexes and cyclic trimers of silanone. A theoretical study of their geometries, bonding nature, and stabilities

M. Sugimoto, S. Sakaki, T. Takayama, 2001 .

LIGAND DISTORTIONS IN PLATINUM (0) COMPLEXES

S. Sakaki, A. Ohyoshi, N. Kudou, 1977 .

Theoretical study of reactivity of Ge(II)-hydride compound: comparison with Rh(I)-hydride complex and prediction of full catalytic cycle by Ge(II)-hydride.

S. Sakaki, Nozomi Takagi, 2013, Journal of the American Chemical Society.

Selective Formation and Efficient Photocurrent Generation of [70]Fullerene–Single‐Walled Carbon Nanotube Composites

K. Hirao, S. Sakaki, T. Umeyama, 2010, Advances in Materials.

Self-Accelerating CO Sorption in a Soft Nanoporous Crystal

S. Sakaki, S. Kitagawa, Hiroshi Sato, 2014, Science.

Regioselective beta-metalation of meso-phosphanylporphyrins. Structure and optical properties of porphyrin dimers linked by peripherally fused phosphametallacycles.

S. Sakaki, Kazuaki Matsumoto, Y. Matano, 2008, Journal of the American Chemical Society.

Theoretical study of the structure, bonding nature, and reductive elimination reaction of Pd(XH3) (η3-C3H5) (PH3) (X = C, Si, Ge, Sn). Hypervalent behavior of group 14 elements

M. Sugimoto, S. Sakaki, Bishajit Biswas, 1999 .

Remarkably Wide Range of Bond Distance Adjustment of d9−d9 Pd−Pd Interactions to Change in Coordination Environment

S. Sakaki, Y. Kai, H. Kurosawa, 1998 .

Presence or absence of a novel charge-transfer complex in the base-catalyzed hydrolysis of N-ethylbenzamide or ethyl benzoate

S. Sakaki, S. Yamabe, W. Guan, 2013, Beilstein journal of organic chemistry.

Oxidation reaction by xanthine oxidase: theoretical study of reaction mechanism.

S. Sakaki, Hirofumi Sato, Noriaki Ochi, 2007, Journal of the American Chemical Society.

Application of metalloporphyrins and methylviologen-pendent iron porphyrin to reduction of diphenylsulfoxide

S. Sakaki, T. Hamada, Hiroaki Koga, 2003 .

Theoretical prediction of O–H, Si–H, and Si–C σ-bond activation reactions by titanium(IV)–imido complex

S. Sakaki, Hirofumi Sato, Y. Nakao, 2009 .

Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism

S. Sakaki, M. Ehara, K. Ishimura, 2019, ACS omega.

Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-Type Phosphorus Compounds: Theoretical Prediction.

S. Sakaki, T. Taketsugu, S. Maeda, 2016, Journal of the American Chemical Society.

Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor

S. Sakaki, A. Tachibana, K. Ichikawa, 2011, 1109.3063.

Carbon dioxide capture and efficient fixation in a dynamic porous coordination polymer

Min Jiang, Yang Li, Shigeyoshi Sakaki, 2019, Nature Communications.

Thermal degradation of methyl beta-D-glucoside. a theoretical study of plausible reaction mechanisms.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2009, The Journal of organic chemistry.

Levoglucosan formation from crystalline cellulose: importance of a hydrogen bonding network in the reaction.

Shigeyoshi Sakaki, S. Sakaki, Takashi Hosoya, 2013, ChemSusChem.

A Theoretical Investigation on CO Oxidation by Single‐Atom Catalysts M1/γ‐Al2O3 (M=Pd, Fe, Co, and Ni)

S. Sakaki, M. Ehara, Tsunehiro Tanaka, 2017, ChemCatChem.

Transition-Metal-Mediated Cleavage of Fluoro-Silanes under Mild Conditions.

S. Sakaki, D. Bourissou, H. Nakazawa, 2016, Chemistry.

Hydrogenation of Carbon Dioxide

S. Sakaki, Yasuo Musashi, 2002 .

Iron(III)-catalyzed photo-hydroxylation of benzene in aqueous solution with and without ionic or neutral surfactants

S. Sakaki, K. Ohkubo, Yoshiaki Arikawa, 1984 .

Efficient reduction catalysis of viologen-bound iron porphyrin and its application to six-electron reduction of nitrobenzene to aniline

S. Sakaki, T. Hamada, Hiroaki Koga, 2000 .

Theoretical insight into oxidation catalysis of chromite spinel MCr2O4 (M = Mg, Co, Cu, and Zn): Volcano plot for oxygen-vacancy formation and catalytic activity

S. Sakaki, M. Ehara, A. Satsuma, 2021 .

Solvation effect on the interaction between sodium and chloride ions in aqueous solution: An analysis based on the new resonance theory

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2007 .

Design and control of gas diffusion process in a nanoporous soft crystal

S. Sakaki, Yohei K. Sato, S. Kitagawa, 2019, Science.

Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane.

S. Sakaki, S. Kitagawa, R. Matsuda, 2017, Journal of the American Chemical Society.

Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers

Wataru Shinoda, Kazushi Fujimoto, Susumu Okazaki, 2019, J. Comput. Chem..

How to understand very weak Cr-Cr double bonds and negative spin populations in trinuclear Cr complexes: theoretical insight.

S. Sakaki, N. Nakatani, M. Nakagaki, 2019, Physical chemistry chemical physics : PCCP.

Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies

Masahiro Ehara, Kazuya Ishimura, Nozomi Takagi, 2018, J. Comput. Chem..

Electronic structure and solvation structure of [Ru(CN)6]4- /3- in aqueous solution : A RISM-SCF study

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2007 .

Significant differences in electronic structure among X-, α- and β-forms of lithium phthalocyanine

S. Sakaki, Michinori Sumimoto, H. Fujimoto, 2003 .

Transition states of the 3MLCT to 3MC conversion in Ru(bpy)2(phen derivative)2+ complexes

H. Takashima, S. Sakaki, Tsuyoshi Inoue, 2015 .

Self-regeneration of a Ni-Cu alloy catalyst during a three-way catalytic reaction.

S. Sakaki, Tsunehiro Tanaka, K. Teramura, 2019, Physical chemistry chemical physics : PCCP.

Multistate CASPT2 study of native iron(III)-dependent catechol dioxygenase and its functional models: electronic structure and ligand-to-metal charge-transfer excitation.

S. Sakaki, Y. Hitomi, N. Nakatani, 2011, The journal of physical chemistry. B.

Kinetic study of the photo-induced electron transfer reaction between ruthenium(II) complexes of 2,2′-bipyridine derivatives and methyl viologen. Effects of bulky substituents introduced onto 2,2′-bipyridine

S. Sakaki, T. Hamada, Sei’ichi Tanaka, 2003 .

Reversible π-system switching of thiophene-fused thiahexaphyrins by solvent and oxidation/reduction

S. Sakaki, H. Imahori, T. Higashino, 2018, Chemical science.

C2-selective alkylation of pyridines by rhodium–aluminum complexes

S. Sakaki, Y. Nakao, Naofumi Hara, 2021, Tetrahedron.

RISM-SCF-SEDD study on the symmetry breaking of carbonate and nitrate anions in aqueous solution.

S. Sakaki, Hirofumi Sato, Viwat Vchirawongkwin, 2010, The journal of physical chemistry. B.

Electronic structure of lithium phthalocyanine studied by ultraviolet photoemission spectroscopy

S. Sakaki, Michinori Sumimoto, Takafumi Kimura, 2000 .

Electronic structures of organo-transition-metal complexes I. Silver(I)-Olefin complexes

S. Sakaki, 1973 .

Atmospheric pressure chemical ionization of explosives using alternating current corona discharge ion source.

S. Sakaki, K. Hiraoka, D. Usmanov, 2015, Journal of mass spectrometry : JMS.

A Molecular Orbital Study on the Hole Transport Property of Organic Amine Compounds

Kei Sakanoue, Shigeyoshi Sakaki, Manabu Sugimoto, 1999 .

Reaction of BX2−BX2 (X = H or OH) with M(PH3)2 (M = Pd or Pt). A Theoretical Study of the Characteristic Features

S. Sakaki, Tomoko Kikuno, 1997 .

SN1‐SN2 and SN2‐SN3 mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chlorides

Shigeyoshi Sakaki, Shinichi Yamabe, Guixiang Zeng, 2014, J. Comput. Chem..

How is the anionic tetrahedral intermediate involved in the isomerization of aspartyl peptides to iso-aspartyl ones? A DFT study on the tetra-peptide.

S. Sakaki, S. Yamabe, W. Guan, 2012, Organic & biomolecular chemistry.

O2 activation by core–shell Ru13@Pt42 particles in comparison with Pt55 particles: a DFT study

S. Sakaki, Bo Zhu, Jinghao Lu, 2020, RSC advances.

NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the Douglas–Kroll–Hess Hamiltonian

Shigeyoshi Sakaki, Terutaka Yoshizawa, S. Sakaki, 2013, J. Comput. Chem..

Theoretical study of photoinduced epoxidation of olefins catalyzed by ruthenium porphyrin.

S. Sakaki, A. Ishikawa, 2011, The journal of physical chemistry. A.

Bonding in Ni(PH3)2(C2H4) and Ni(PH3)2(C2H2). Ab initio SCF-MO study

K. Morokuma, K. Kitaura, S. Sakaki, 1981 .

Structural Deformation Energy Modulation Strategy in a Soft Porous Coordination Polymer with Interpenetrated Framework.

S. Sakaki, Fengting Li, Yifan Gu, 2020, Angewandte Chemie.

Photo absorption of p ‐coumaric acid in aqueous solution: RISM‐SCF‐SEDD theory approach

Shigeyoshi Sakaki, Hirofumi Sato, Kenji Hirano, 2017, J. Comput. Chem..

Aqueous solvation of p-aminobenzonitrile in the excited states: a molecular level theory on density dependence.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2010, Journal of Physical Chemistry B.

A theoretical analysis of a Diels-Alder reaction in ionic liquids.

Shigeyoshi Sakaki, Hirofumi Sato, Daisuke Yokogawa, 2009, The journal of physical chemistry. B.

Tunable acetylene sorption by flexible catenated metal–organic frameworks

S. Sakaki, François-Xavier Coudert, K. Sugimoto, 2022, Nature Chemistry.

Optical control of neuronal firing via photoinduced electron transfer in donor–acceptor conjugates† †Electronic supplementary information (ESI) available: Experimental procedures and spectroscopic data for all new compounds, supplementary characterizations, and optimized structures by theoretical ca

S. Sakaki, Y. Mori, H. Imahori, 2016, Chemical science.

Theoretical Study of the Propene Combustion Catalysis of Chromite Spinels: Reaction Mechanism and Relation between the Activity and Electronic Structure of Spinels

S. Sakaki, M. Ehara, A. Satsuma, 2021, The Journal of Physical Chemistry C.

Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009, The Journal of chemical physics.

Mechanism of NO–CO reaction over highly dispersed cuprous oxide on γ-alumina catalyst using a metal–support interfacial site in the presence of oxygen: similarities to and differences from biological systems

S. Sakaki, M. Ehara, Tsunehiro Tanaka, 2018 .

Transition-Metal-Mediated Germanium–Fluorine Activation: Inverse Electron Flow in σ-Bond Metathesis

S. Sakaki, D. Bourissou, H. Nakazawa, 2016 .

Effective interaction energy of water dimer at room temperature: an experimental and theoretical study.

M. Kawasaki, S. Sakaki, I. Morino, 2007, The Journal of chemical physics.

Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H2O)2, (N2O)2, (CO2)2, and (HCHO)2

M. Kawasaki, S. Sakaki, Hirofumi Sato, 2010 .

The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009 .

A systematic understanding of orbital energy shift in polar solvent.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009, The Journal of chemical physics.

Structure and coordinate bonding nature of nickel(0) and copper(I) carbon dioxide complexes. An ab initio molecular orbital study

K. Morokuma, K. Kitaura, S. Sakaki, 1982 .

Density Gradation of Open Metal Sites in the Mesospace of Porous Coordination Polymers.

S. Sakaki, S. Kitagawa, Jingui Duan, 2017, Journal of the American Chemical Society.

Characteristic Features of CO2 and CO Adsorptions to Paddle-Wheel-type Porous Coordination Polymer

S. Sakaki, S. Kitagawa, R. Matsuda, 2017 .

Cooperative Catalysis of Combined Systems of Transition-Metal Complexes with Lewis Acids: Theoretical Understanding.

S. Sakaki, Y. Nakao, Guixiang Zeng, 2016, Chemical record.

Pincer‐Type Phosphorus Compounds With Boryl‐Pendant And Application In Catalytic H2 Generation From Ammonia‐Borane: A Theoretical Study

S. Sakaki, S. Maeda, Zhaoxu Chen, 2021, ChemCatChem.

Catalysis of core-shell nanoparticle M@Pt (M Co and Ni) for oxygen reduction reaction and its electronic structure in comparison to Pt nanoparticle

S. Sakaki, Bo Zhu, Jinghao Lu, 2021 .

N–N Bond Formation by a Small-Ring Phosphine Catalyst via the PIII/PV Cycle: Mechanistic Study and Guidelines to Obtain a Good Catalyst

S. Sakaki, Guixiang Zeng, Rong Gu, 2023, ACS Catalysis.

The barrier origin on the reaction of CO2 + OH− in aqueous solution

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2007 .

An electron spin resonance study of osmium(III)- and ruthenium(III)- ammine complexes

S. Sakaki, A. Ohyoshi, Nobuo Hagiwara, 1978 .

Stereoselective electron-transfer reaction between ferrocytochrome c and tris(acetylacetonato)cobalt(III)

S. Sakaki, H. Koga, K. Ohkubo, 1989 .

Interaction of various gas molecules with paddle-wheel-type open metal sites of porous coordination polymers: theoretical investigation.

S. Sakaki, Y. Hijikata, 2014, Inorganic chemistry.

High Enantioselectivity in the Electron Transfer Reaction between a Ru(II) Complex of Menbpy Anion Radical, [Ru(menbpy)3]+ [menbpy = 4,4′-di{(1R,2S,5R)-(−)-menthoxycarbonyl}-2,2′-bipyridine] and [Co(acac)3]: A Pulse Radiolysis Study

S. Sakaki, B. Brunschwig, J. Wishart, 1998 .

Photoasymmetric Synthesis of [Co(edta)]− from Co(II) Salt and L4edta (L=H+ or Na+), Using a Chiral Cu(I) Complex

S. Sakaki, T. Hamada, Ko-ichi Kuraki, 1998 .

Novel photo-induced deracemization of [Co(acac)3] (acac = acetylacetonate) with a chiral ruthenium(II) complex, Δ-[Ru(menbpy)3]2+ (menbpy = 4,4′-bis{(1R,2S,5R)-(−)-menthoxycarbonyl}-2,2′-bipyridine). Reaction mechanism and significant effects of solvent and anion

S. Sakaki, T. Hamada, H. Ohtsuka, 2001 .

An integral equation theory for structural fluctuation in molecular liquid

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2010 .

New evaluation of reconstructed spatial distribution function from radial distribution functions.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2006, The Journal of chemical physics.

A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2005, The Journal of chemical physics.

Catalytic ability of cobalt(II) and nickel(II) chiral diphosphine complexes for asymmetric hydrogenation of prochiral unsaturated esters

S. Sakaki, K. Yoshinaga, K. Ohkubo, 1984 .

Ab Initio MO Study of the CO2 Insertion into the Cu(I)-R Bond (R = H, CH3, or OH). Comparison between the CO2 Insertion and the C2H4 Insertion

S. Sakaki, Yasuo Musashi, 1995 .

Soft corrugated channel with synergistic exclusive discrimination gating for CO2 recognition in gas mixture

S. Sakaki, Ying Wang, Fengting Li, 2023, Nature communications.

Activation of Strong Boron-Fluorine and Silicon-Fluorine σ-Bonds: Theoretical Understanding and Prediction.

S. Sakaki, H. Kameo, 2015, Chemistry.

A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion

Shinichi Yamabe, Shigeyoshi Sakaki, Guixiang Zeng, 2014, J. Comput. Chem..

An aniline dication-like transition state in the Bamberger rearrangement

S. Sakaki, Guixiang Zeng, S. Yamabe, 2013, Beilstein journal of organic chemistry.

Three competitive transition states at the glycosidic bond of sucrose in its acid-catalyzed hydrolysis.

S. Sakaki, S. Yamabe, W. Guan, 2013, The Journal of organic chemistry.

Theoretical Study on Si‒Cl Bond Activation in Pd‐Catalyzed Cross‐Coupling of Chlorosilanes with Organoaluminum

S. Sakaki, Y. Nakajima, Y. Naganawa, 2022, European Journal of Organic Chemistry.

Direct observation of the energy gap in lutetium bisphthalocyanine thin films

S. Sakaki, R. Murdey, M. Bouvet, 2009 .

Core–Shell versus Other Structures in Binary Cu38–nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors

Masahiro Ehara, Kazuya Ishimura, Nozomi Takagi, 2017 .

Theoretical study of Pt(PR3)(2)(AlCl3) (R = H, Me, Ph, or Cy) including an unsupported bond between transition metal and non-transition metal elements: geometry, bond strength, and prediction.

S. Sakaki, S. Tsukamoto, 2011, The journal of physical chemistry. A.

Consistent scheme for computing standard hydrogen electrode and redox potentials

Toru Matsui, Yasuteru Shigeta, Shigeyoshi Sakaki, 2013, J. Comput. Chem..

Enhancement of Diastereomer Selectivity Using Highly-Oriented Polymer Stationary Phase

S. Sakaki, T. Sagawa, H. Ihara, 2000 .

Is a Transition State Planar or Nonplanar in Oxidative Additions of C−H, Si−H, C−C, and Si−C σ-Bonds to Pt(PH3)2? A Theoretical Study

M. Sugimoto, S. Sakaki, Yasuo Musashi, 1998 .

Modulating fluorescence of 8-quinolinolato compounds by functional groups: A theoretical study

M. Sugimoto, S. Sakaki, K. Sakanoue, 2001 .

The crucial roles of MgCl2 as a non-innocent additive in the Ni-catalyzed carboxylation of benzyl halide with CO2.

S. Sakaki, Fareed Bhasha Sayyed, 2014, Chemical communications.

Ni(I)-Hydride Catalyst for Hydrosilylation of Carbon Dioxide and Dihydrogen Generation: Theoretical Prediction and Exploration of Full Catalytic Cycle

S. Sakaki, M. Deshmukh, Vijay P Singh, 2018 .

Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set.

Shigeyoshi Sakaki, Hirofumi Sato, Atsushi Ikeda, 2009, Journal of chemical theory and computation.

A new analysis of molecular orbital wave functions based on resonance theory.

S. Sakaki, Hirofumi Sato, Y. Nakao, 2006, The journal of physical chemistry. A.

Comparison of electronic structure, stereochemistry, and coordinate bonds between Ni(0)-SO2 complexes and nonmetal SO2 complexes and nonmetal SO2 complexes. An MO study

K. Morokuma, S. Sakaki, K. Ohkubo, 1985 .

Comparison of electronic structure, stereochemistry, and coordinate bonds between Ni(0)-SO2 complexes and nonmetal SO2 complexes. An MO study

K. Morokuma, S. Sakaki, K. Ohkubo, 1986 .

Delocalization of the Excited State and Emission Spectrum of the Platinum(II) Bipyridine Complex in Crystal: Periodic QM/MM Study

S. Sakaki, Masako Kato, M. Nakagaki, 2020 .

Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer.

S. Sakaki, S. Kitagawa, R. Matsuda, 2018, Journal of the American Chemical Society.

DRIFT and Theoretical Studies of Ethylene/Ethane Separation on Flexible and Microporous [Cu2(2,3-pyrazinedicarboxylate)2(pyrazine)]n: DRIFT and Theoretical Studies of Ethylene/Ethane Separation

S. Sakaki, S. Kitagawa, S. Horike, 2014 .

Evaluation of OH···O Type Hydrogen Bond Energy in Native Cellulose by Quantum Chemical Calculations

S. Sakaki, Takashi Hosoya, 2020, Journal of the Society of Materials Science, Japan.

A Multiconfigurational Wave Function Theoretical Study on Electronic Structure and Magnetic Susceptibility of Dilanthanide Single Molecule Magnet.

S. Sakaki, Ray Miyazaki, Yue Chen, 2023, The journal of physical chemistry. A.

Theoretical study of mononuclear nickel(I), nickel(0), copper(i), and cobalt(I) dioxygen complexes: new insight into differences and similarities in geometry and bonding nature.

S. Sakaki, Yue Chen, 2013, Inorganic chemistry.

A highly parallelizable integral equation theory for three dimensional solvent distribution function: application to biomolecules.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009, The Journal of chemical physics.

Multistate CASPT2 study of native iron(III)-dependent catechol dioxygenase and its functional models: electronic structure and ligand-to-metal charge-transfer excitation.

S. Sakaki, Y. Hitomi, N. Nakatani, 2011, The journal of physical chemistry. B.

Theoretical study of reactivity of Ge(II)-hydride compound: comparison with Rh(I)-hydride complex and prediction of full catalytic cycle by Ge(II)-hydride.

S. Sakaki, Nozomi Takagi, 2013, Journal of the American Chemical Society.

Selective Formation and Efficient Photocurrent Generation of [70]Fullerene–Single‐Walled Carbon Nanotube Composites

K. Hirao, S. Sakaki, T. Umeyama, 2010, Advances in Materials.

Pd(II)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C-H activation: a theoretical study.

S. Sakaki, Hirofumi Sato, A. Ishikawa, 2010, Dalton transactions.

How to Control Inversion vs Retention Transmetalation between PdII-Phenyl and CuI-Alkyl Complexes: Theoretical Insight.

S. Sakaki, Y. Nakao, Kazuhiko Semba, 2017, Journal of the American Chemical Society.

Synthesis, Electronic Properties, and Lewis Acidity of Rhodium Complexes Bearing X-Type PBP, PAlP, and PGaP Pincer Ligands

S. Sakaki, Y. Nakao, Teruhiko Saito, 2021, Bulletin of the Chemical Society of Japan.

Cooperative Catalysis of Combined Systems of Transition-Metal Complexes with Lewis Acids: Theoretical Understanding.

S. Sakaki, Y. Nakao, Guixiang Zeng, 2016, Chemical record.

Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane.

S. Sakaki, S. Kitagawa, R. Matsuda, 2017, Journal of the American Chemical Society.

Theoretical Study on σ-Bond Activation of (HO)2B−XH3 by M(PH3)2 (X = C, Si, Ge, or Sn; M = Pd or Pt). Noteworthy Contribution of the Boryl pπ Orbital to M−Boryl Bonding and Activation of the B−X σ-Bond

M. Sugimoto, S. Sakaki, S. Kai, 1999 .

Reactivity of Pd(PH3)2 for Oxidative Additions of the Si-X .sigma.-Bonds (X = H, C, Si). An ab Initio MO/MP4 Study

S. Sakaki, M. Ogawa, Yasuo Musashi, 1994 .