D. Musaev

发表

Polyoxometalate water oxidation catalysts and the production of green fuel.

Tianquan Lian, James W Vickers, Jie Song, 2012, Chemical Society reviews.

A diruthenium catalyst for selective, intramolecular allylic C-H amination: reaction development and mechanistic insight gained through experiment and theory.

D. Musaev, J. Du Bois, Mark Edwin Harvey, 2011, Journal of the American Chemical Society.

Multimodal Characterization of Materials and Decontamination Processes for Chemical Warfare Protection.

A. Frenkel, John R. Morris, S. Senanayake, 2019, ACS applied materials & interfaces.

Potential Energy Surfaces of Transition‐Metal‐Catalyzed Chemical Reactions

K. Morokuma, D. Musaev, 2007 .

AB INITIO MOLECULAR ORBITAL STUDY OF OXIDATIVE ADDITION OF H2 AND CH4 TO THE RHCL(CO)(PH3)2 COMPLEX

K. Morokuma, D. Musaev, 1995 .

Theoretical studies of the Cp2ZrR+-catalyzed propylene polymerization reactions and a comparison with ethylene polymerization

K. Morokuma, D. Musaev, R. Froese, 1999 .

Ab initio study of the molecular and electronic structure of CoCH2+ and of the reaction mechanism of CoCH2+ + H2

M. Gordon, K. Morokuma, D. Musaev, 1993 .

Fundamental Aspects of the Metal‐Catalyzed C–H Bond Functionalization by Diazocarbenes: Guiding Principles for Design of Catalyst with Non‐redox‐Active Metal (Such as Ca) and Non‐Innocent Ligand

D. Musaev, A. Varela-Álvarez, Adrián Varela-Álvarez, 2014 .

Ab initio molecular orbital studies of elementary reactions and homogeneous catalytic cycles with organometallic compounds

K. Morokuma, D. Musaev, T. Matsubara, 1995 .

Ab initio molecular orbital study of the electronic and geometric structure of methylenerhodium(1+) and the reaction mechanism: RhCH2+ + H2 .fwdarw. Rh+ + CH4

K. Morokuma, D. Musaev, N. Koga, 1993 .

Molecular Orbital Study of the Reaction Mechanism of Sc+ with Methane. Comparison of the Reactivity of Early and Late First-Row Transition Metal Cations and Their Carbene Complexes

K. Morokuma, D. Musaev, 1996 .

Sigma trans promotion effect in transition metal complexes: a manifestation of the composite nature of binding energy

Dmitry V. Khoroshun, K. Morokuma, D. Musaev, 2002 .

Structure, stability, and electronic and NMR properties of various oxo- and nitrido-derivatives of [L(Salen)Mn(III)]+, where L = none and imidazole. A density functional study.

K. Morokuma, D. Musaev, I. Khavrutskii, 2003, Inorganic chemistry.

Epoxidation of unfunctionalized olefins by Mn(salen) catalyst using organic peracids as oxygen source: a theoretical study.

K. Morokuma, D. Musaev, I. Khavrutskii, 2004, Proceedings of the National Academy of Sciences of the United States of America.

The mechanism of directed Ni(ii)-catalyzed C–H iodination with molecular iodine† †Electronic supplementary information (ESI) available: Additional geometrical information and free energy surfaces for the examined reaction pathways and computed energies in hartree for all reported structures. Cartesi

D. Musaev, Brandon E. Haines, jin-quan yu, 2017, Chemical science.

Effect of Carbon Dioxide on the Degradation of Chemical Warfare Agent Simulant in the Presence of Zr Metal Organic Framework MOF-808

Tyler G. Grissom, A. Frenkel, John R. Morris, 2019, Chemistry of Materials.

Key mechanistic details of paraoxon decomposition by polyoxometalates: Critical role of para-nitro substitution

A. Frenkel, John R. Morris, D. Musaev, 2019, Chemical Physics.

Reaction Mechanism of Nerve-Agent Hydrolysis with the Cs8Nb6O19 Lindqvist Hexaniobate Catalyst

D. Musaev, C. Hill, D. Troya, 2016 .

Computational insights into the mechanism of radical generation in B12-dependent methylmalonyl-CoA mutase.

K. Morokuma, R. Banerjee, D. Musaev, 2006, Journal of the American Chemical Society.

Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase.

K. Morokuma, H. Schlegel, T. Vreven, 2002, Journal of the American Chemical Society.

Does the Active Site of Mammalian Glutathione Peroxidase (GPx) Contain Water Molecules? An ONIOM Study

K. Morokuma, D. Musaev, Rajeev Prabhakar, 2004 .

A noble-metal-free, tetra-nickel polyoxotungstate catalyst for efficient photocatalytic hydrogen evolution.

W. Guo, Hongjin Lv, Y. Geletii, 2014, Journal of the American Chemical Society.

Structurally Precise Two-Transition-Metal Water Oxidation Catalysts: Quantifying Adjacent 3d Metals by Synchrotron X-Radiation Anomalous Dispersion Scattering.

Y. Geletii, T. Lian, D. Musaev, 2022, Inorganic chemistry.

Water splitting with polyoxometalate-treated photoanodes: enhancing performance through sensitizer design

J. Fielden, Y. Geletii, T. Lian, 2015, Chemical science.

An exceptionally fast homogeneous carbon-free cobalt-based water oxidation catalyst.

Jie Song, Hongjin Lv, Y. Geletii, 2014, Journal of the American Chemical Society.

Differentiating homogeneous and heterogeneous water oxidation catalysis: confirmation that [Co4(H2O)2(α-PW9O34)2]10- is a molecular water oxidation catalyst.

Hongjin Lv, Y. Geletii, James W. Vickers, 2013, Journal of the American Chemical Society.

Water oxidation catalyzed by a new tetracobalt-substituted polyoxometalate complex: [{Co4(μ-OH)(H2O)3}(Si2W19O70)]11-.

Jie Song, Y. Geletii, Chongchao Zhao, 2012, Dalton transactions.

A nickel containing polyoxometalate water oxidation catalyst.

Jie Song, Hongjin Lv, Y. Geletii, 2012, Dalton transactions.

Multi-electron Transfer Catalysts for Air-Based Organic Oxidations and Water Oxidation

Weiwei Guo, Jie Song, Hongjin Lv, 2012 .

Spectroscopic Studies of Light-driven Water Oxidation Catalyzed by Polyoxometalates

Y. Geletii, T. Lian, D. Musaev, 2012 .

Efficient light-driven carbon-free cobalt-based molecular catalyst for water oxidation.

Jie Song, Y. Geletii, James W. Vickers, 2011, Journal of the American Chemical Society.

Polyoxometalates in the Design of Effective and Tunable Water Oxidation Catalysts

Jie Song, Y. Geletii, Chongchao Zhao, 2011 .

Theoretical study of the mechanism of alkane hydroxylation and ethylene epoxidation reactions catalyzed by diiron bis-oxo complexes. The effect of substrate molecules.

K. Morokuma, D. Musaev, H. Basch, 2002, Journal of the American Chemical Society.

Is the protein surrounding the active site critical for hydrogen peroxide reduction by selenoprotein glutathione peroxidase? An ONIOM study.

K. Morokuma, M. Frisch, T. Vreven, 2006, The journal of physical chemistry. B.

Ab initio calculations on the diacetylene dimer: HCCCC(H)C(H)CCCH†

K. Morokuma, D. Musaev, D. Frazier, 1998 .

Factors Controlling Stability and Reactivity of Dimeric Pd(II) Complexes in C–H Functionalization Catalysis

D. Musaev, J. Berry, Brandon E. Haines, 2016 .

Mechanistic Details of Pd(II)-Catalyzed C-H Iodination with Molecular I2: Oxidative Addition vs Electrophilic Cleavage.

D. Musaev, Brandon E. Haines, jin-quan yu, 2015, Journal of the American Chemical Society.

A Hybrid Quantum Mechanical Approach: Intimate Details of Electron Transfer between Type-I CdSe/ZnS Quantum Dots and an Anthraquinone Molecule.

T. Lian, D. Musaev, C. Hill, 2015, The journal of physical chemistry. B.

Diminishing π-Stabilization of an Unsaturated Metal Center: Hydrogen Bonding to OsHCl(CO)(PtBu2Me)2

Dmitry V. Khoroshun, K. Morokuma, D. Musaev, 1998 .

An All-Atom Theory of Electron Transfer at Nanocrystal/Molecule Interfaces: A Hybrid LCAO/DFT Approach

T. Lian, D. Musaev, C. Hill, 2021 .

Revisiting the polyoxometalate-based late-transition-metal-oxo complexes: the "oxo wall" stands.

K. Hodgson, T. Koetzle, K. Morokuma, 2012, Inorganic chemistry.

Reactivity and Selectivity Controlling Factors in the Pd/Dialkylbiarylphosphine-Catalyzed C-C Cleavage/Cross-Coupling of an N-Fused Bicyclo α-Hydroxy-β-Lactam.

R. Sarpong, D. Musaev, Li‐Ping Xu, 2020, Journal of the American Chemical Society.

Enhanced intersystem crossing of boron dipyrromethene by TEMPO radical.

Yu Cao, T. Lian, D. Musaev, 2020, The Journal of chemical physics.

Visible-light-driven hydrogen evolution from water using a noble-metal-free polyoxometalate catalyst

Jie Song, Hongjin Lv, Y. Geletii, 2013 .

Calculations on molecules with floating spherical Gaussian functions. Part 2. complexes of H2, CO, N2, O2, and H2O with lithium ions

Yu. A. Borisov, D. Musaev, 1983 .

A Density Functional Study of the Mechanism of the Diimine−Nickel-Catalyzed Ethylene Polymerization Reaction

K. Morokuma, D. Musaev, R. Froese, 1997 .

Theoretical studies on the mechanism of the methane → methanol conversion reaction catalyzed by methane monooxygenase: O-side vs N-side mechanisms

K. Morokuma, D. Musaev, H. Basch, 2001 .

Rhodium-catalyzed enantioselective cyclopropanation of electron deficient alkenes.

D. Musaev, Hengbin Wang, H. Davies, 2013, Chemical science.

Scope and mechanistic analysis of the enantioselective synthesis of allenes by rhodium-catalyzed tandem ylide formation/[2,3]-sigmatropic rearrangement between donor/acceptor carbenoids and propargylic alcohols.

D. Musaev, J. Autschbach, H. Davies, 2012, Journal of the American Chemical Society.

Roles of Ligand and Oxidant in Pd(II)-Catalyzed and Ligand-Enabled C(sp3)–H Lactonization in Aliphatic Carboxylic Acid: Mechanistic Studies

D. Musaev, jin-quan yu, Zhe Zhuang, 2022, ACS Catalysis.

Comparison of 1,2-Diarylcyclopropanecarboxylates with 1,2,2-Triarylcyclopropanecarboxylates as Chiral Ligands for Dirhodium-Catalyzed Cyclopropanation and C-H Functionalization.

D. Musaev, J. Bacsa, H. Davies, 2020, The Journal of organic chemistry.

Rhodium-Stabilized Diarylcarbenes Behaving as Donor/Acceptor Carbenes.

D. Musaev, H. Davies, Zhi‐Hui Ren, 2020, ACS catalysis.

Key mechanistic insights into the intramolecular C-H bond amination and double bond aziridination in sulfamate esters catalyzed by dirhodium tetracarboxylate complexes

D. Musaev, Brandon E. Haines, A. Varela-Álvarez, 2017, Journal of Organometallic Chemistry.

Mechanism of Permanganate-Promoted Dihydroxylation of Complex Diketopiperazines: Critical Roles of Counter-cation and Ion-Pairing.

K. Houk, J. Grandner, D. Musaev, 2018, Journal of the American Chemical Society.

Cu-based Polyoxometalate Catalyst for Efficient Catalytic Hydrogen Evolution.

Hongjin Lv, D. Musaev, C. Hill, 2016, Inorganic chemistry.

Comparative Investigations of Cp*-Based Group 9 Metal-Catalyzed Direct C–H Amination of Benzamides

D. Musaev, Sukbok Chang, Juhyeon Park, 2014 .

Versatile reactivity of Pd-catalysts: mechanistic features of the mono-N-protected amino acid ligand and cesium-halide base in Pd-catalyzed C-H bond functionalization.

D. Musaev, A. Kaledin, Travis M. Figg, 2014, Chemical Society reviews.

Key mechanistic features of Ni-catalyzed C-H/C-O biaryl coupling of azoles and naphthalen-2-yl pivalates.

D. Musaev, Cunyuan Zhao, Junichiro Yamaguchi, 2014, Journal of the American Chemical Society.

Iridium(III)-bis(oxazolinyl)phenyl catalysts for enantioselective C–H functionalization

D. Musaev, A. Varela-Álvarez, H. Davies, 2013 .

Understanding the reactivity of Pd(0)/PR3-catalyzed intermolecular C(sp(3))-H bond arylation.

D. Musaev, jin-quan yu, M. Wasa, 2013, Journal of the American Chemical Society.

Can bis(imino)pyridine iron, (PDI)FeL1L2, complexes catalyze C–H bond functionalization?

D. Musaev, A. Varela-Álvarez, Adrián Varela-Álvarez, 2013 .

A dodecanuclear Zn cluster sandwiched by polyoxometalate ligands.

Jie Song, Y. Geletii, Chongchao Zhao, 2012, Dalton transactions.

Key mechanistic features of enantioselective C-H bond activation reactions catalyzed by [(chiral mono-N-protected amino acid)-Pd(II)] complexes.

D. Musaev, A. Kaledin, jin-quan yu, 2012, Journal of the American Chemical Society.

Insight into Mechanistic Features of Ruthenium(II)–Pybox-Catalyzed C–H Amination

D. Musaev, S. Blakey, 2012 .

Mechanistic Insights into the Aerobic Cu(I)-Catalyzed Cross-Coupling of S-Acyl Thiosalicylamide Thiol Esters and Boronic Acids.

D. Musaev, A. Varela-Álvarez, L. S. Liebeskind, 2012, Organometallics.

Ditantalum dinitrogen complex: reaction of H2 molecule with "end-on-bridged" [Ta(IV)]2(μ-η(1):η(1)-N2) and Bis(μ-nitrido) [Ta(V)]2(μ-N)2 complexes.

K. Morokuma, D. Musaev, Yanhui Tang, 2011, Inorganic chemistry.

Synthesis, structure, and characterization of two polyoxometalate–photosensitizer hybrid materials

Jie Song, Zhen Luo, T. Lian, 2010 .

Dioxygen and water activation processes on multi-Ru-substituted polyoxometalates: comparison with the "blue-dimer" water oxidation catalyst.

K. Morokuma, Y. Geletii, D. Musaev, 2009, Journal of the American Chemical Society.

Vicinal dinitridoruthenium-substituted polyoxometalates gamma-[XW10O38{RuN}2]6- (X = Si or Ge).

Y. Geletii, D. Musaev, C. Hill, 2009, Chemistry.

A density functional study of geometry and electronic structures of [(SiO4)(MIII)2(OH)2W10O32]4−, M = Mo, Ru and Rh

K. Morokuma, D. Quiñonero, Y. Geletii, 2007 .

Asymmetric terminal ligation on substituted sites in a disorder-free Keggin anion, [beta-SiFe2W10O36(OH)2(H2O)Cl]5-.

K. Morokuma, I. Weinstock, Y. Geletii, 2005, Dalton transactions.

Bis(4′-(4-pyridyl)-2,2′:6′,2′′-terpyridine)ruthenium(II) complexes and their N-alkylated derivatives in catalytic light-driven water oxidation

Jennifer A. Rudd, Hongjin Lv, Y. Geletii, 2013 .

Enhancing photo-reduction quantum efficiency using quasi-type II core/shell quantum dots† †Electronic supplementary information (ESI) available: Sample synthesis and characterizations, TA set-ups, additional TA spectra and kinetics, fitting procedures and fitting parameters, and theoretical methods.

T. Lian, D. Musaev, Zhaoxiong Xie, 2016, Chemical science.

An inorganic chromophore based on a molecular oxide supported metal carbonyl cluster: [P2W17O61{Re(CO)3}3{ORb(H2O)}(μ3-OH)]9-.

Y. Geletii, Chongchao Zhao, T. Lian, 2013, Inorganic chemistry.

In situ probe of photocarrier dynamics in water-splitting hematite (α-Fe2O3) electrodes

Dunwei Wang, B. Brunschwig, Yongjing Lin, 2012 .

Synthesis and characterization of a metal-to-polyoxometalate charge transfer molecular chromophore.

Chongchao Zhao, T. Lian, D. Musaev, 2011, Journal of the American Chemical Society.

[12]Annulene gemini surfactants: structure and self-assembly.

D. Musaev, D. Lundberg, F. Menger, 2007, Angewandte Chemie.

Ion-pairing in polyoxometalate chemistry: impact of fully hydrated alkali metal cations on properties of the keggin [PW12O40]3- anion.

T. Lian, D. Musaev, C. Hill, 2020, Dalton transactions.

RhII -Catalyzed β-C(sp2 )-H Alkylation of Enol Ethers, Enamides and Enecarbamates with α-Diazo Dicarbonyl Compounds.

D. Musaev, Stefan France, Marchello A. Cavitt, 2017, Chemistry.

Nanoscale TiO2 Protection Layer Enhances the Built-In Field and Charge Separation Performance of GaP Photoelectrodes.

S. Cronin, T. Lian, D. Musaev, 2021, Nano letters.

Metal-Organic Framework- and Polyoxometalate-Based Sorbents for the Uptake and Destruction of Chemical Warfare Agents.

Tyler G. Grissom, A. Frenkel, D. Musaev, 2020, ACS applied materials & interfaces.

A Model Calculation for the Isomerization and Decomposition of Chemisorbed HCN on the Si(100)-2×1 Surface

D. Musaev, M. Lin, F. Bacalzo-Gladden, 1999 .

Theoretical studies of biological nitrogen fixation. I. Density functional modeling of the Mo-site of the FeMo-cofactor.

K. Morokuma, D. Musaev, R. Szilagyi, 2001, Inorganic chemistry.

Structural and mechanistic studies of tunable, stable, fast multi-cobalt water oxidation catalysts

Guibo Zhu, Zhuangqun Huang, Yurii V. Geletii, 2011, Optics + Photonics for Sustainable Energy.

An all-inorganic, stable, and highly active tetraruthenium homogeneous catalyst for water oxidation.

Daniel A. Hillesheim, Y. Geletii, D. Musaev, 2008, Angewandte Chemie.

Buffer-Induced Acceleration and Inhibition in Polyoxometalate-Catalyzed Organophosphorus Ester Hydrolysis

A. Frenkel, D. Musaev, C. Hill, 2018, ACS Catalysis.

Late Transition Metal-Oxo Compounds and Open-Framework Materials That Catalyze Aerobic Oxidations

K. Hodgson, Daniel A. Hillesheim, D. Musaev, 2009 .

Terminal Gold-Oxo Complexes.

K. Hodgson, T. Koetzle, K. Morokuma, 2007 .

Quantum-Chemical Study of the Structure and Properties of Hypothetical Superhard Materials Based on the Cubic Silicon-Carbon Nitrides

D. Musaev, M. Lin, R. N. Musin, 1999 .

Sequential Norrish-Yang Cyclization and C-C Cleavage/Cross-Coupling of a [4.1.0] Fused Saturated Azacycle.

R. Sarpong, D. Musaev, Li‐Ping Xu, 2021, The Journal of organic chemistry.

Theoretical studies of the complex [(BPMEN)Fe(II)(NCCH3)2](2+), precursor of non-heme iron catalysts for olefin epoxidation and cis-dihydroxylation.

K. Morokuma, D. Quiñonero, D. Musaev, 2003, Inorganic chemistry.

Can Donor Ligands Make Pd(OAc)2 a Stronger Oxidant? Access to Elusive Palladium(II) Reduction Potentials and Effects of Ancillary Ligands via Palladium(II)/Hydroquinone Redox Equilibria.

D. Musaev, S. Stahl, David L. Bruns, 2020, Journal of the American Chemical Society.

Insights into the mechanism of O₂ formation and release from the Mn₄O₄L₆ "cubane" cluster.

Y. Geletii, D. Musaev, C. Hill, 2010, The journal of physical chemistry. A.

Catalyst-Controlled Selective Functionalization of Unactivated C-H Bonds in the Presence of Electronically Activated C-H Bonds.

D. Musaev, J. Bacsa, B. Stoltz, 2018, Journal of the American Chemical Society.

Generality and Strength of Transition Metal β-Effects.

R. Sarpong, D. Musaev, Brandon E. Haines, 2018, Journal of the American Chemical Society.

Enantioselectivity Model for Pd-Catalyzed C–H Functionalization Mediated by the Mono-N-protected Amino Acid (MPAA) Family of Ligands

D. Musaev, Brandon E. Haines, jin-quan yu, 2017 .

Flexible Reaction Pocket on Bulky Diphosphine–Ir Complex Controls Regioselectivity in para-Selective C–H Borylation of Arenes

D. Musaev, K. Itami, Brandon E. Haines, 2016 .

Density Functional Study of the Mechanism of the Palladium(II)-Catalyzed Ethylene Polymerization Reaction

K. Morokuma, D. Musaev, P. Siegbahn, 1997 .

Computational Modeling for Homogeneous and Enzymatic Catalysis

K. Morokuma, D. Musaev, 2008 .

Theoretical insights into the thiol reductase activity of ebtellur

K. Hirao, D. Musaev, Yukiko Sakimoto, 2009 .

Polyniobate Nanothreads for Decomposition of the Nerve Agent Simulant Dimethyl Chlorophosphate

A. Frenkel, D. Musaev, C. Hill, 2021, ACS Applied Nano Materials.

Can Steric Effects Induce the Mechanism Switch in the Rhodium-Catalyzed Imine Boration Reaction? A Density Functional and ONIOM Study

V. Ananikov, D. Musaev, R. Szilagyi, 2005 .

Key Selectivity Controlling Elements in Rhodium-Catalyzed C–H Functionalization with Donor/Acceptor Carbenes

D. Musaev, H. Davies, Zhi‐Hui Ren, 2022, ACS Catalysis.

Key Mechanistic Features of the Silver(I)-Mediated Deconstructive Fluorination of Cyclic Amines: Multistate Reactivity versus Single-Electron Transfer.

R. Sarpong, D. Musaev, Jose B. Roque, 2021, Journal of the American Chemical Society.

A palladium-oxo complex. Stabilization of this proposed catalytic intermediate by an encapsulating polytungstate ligand.

K. Hodgson, K. Morokuma, D. Musaev, 2005, Journal of the American Chemical Society.

Zeolite-supported palladium tetramer and its reactivity toward H2 molecules: computational studies.

K. Morokuma, D. Musaev, J. Moc, 2008, The journal of physical chemistry. A.

Quantum chemical prediction of reaction pathways and rate constants for dissociative adsorption of CO(x) and NO(x) on the graphite (0001) surface.

S. Irle, D. Musaev, M. Lin, 2006, The journal of physical chemistry. B.

In-situ Kinetic Studies of Rh(II)-Catalyzed C-H Functionalization to Achieve High Catalyst Turnover Numbers.

D. Blackmond, D. Musaev, H. Davies, 2022, ACS catalysis.

Pyochelin Biosynthetic Metabolites Bind Iron and Promote Growth in Pseudomonads Demonstrating Siderophore-like Activity.

D. Musaev, W. Wuest, Anna R. Kaplan, 2021, ACS infectious diseases.

The role of the heteroatom (X = SiIV, PV, and SVI) on the reactivity of {γ-[(H2O)RuIII(μ-OH)2RuIII(H2O)][Xn+W10O36]}(8−n)− with the O2 molecule

K. Morokuma, Y. Geletii, D. Musaev, 2011 .

Biologically Inspired Total Synthesis of Ulbactin F, an Iron-Binding Natural Product.

D. Musaev, W. Wuest, Kelly R. Morrison, 2018, Organic letters.

Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines

R. Sarpong, D. Musaev, A. Kaledin, 2021, Topics in Catalysis.

Site-selective and stereoselective functionalization of non-activated tertiary C–H bonds

D. Musaev, J. Bacsa, H. Davies, 2017, Nature.

Site-selective and stereoselective functionalization of unactivated C–H bonds

D. Musaev, J. Bacsa, H. Davies, 2016, Nature.

Synthesis of [3a,7a]-Dihydroindoles by a Tandem Arene Cyclopropanation/3,5-Sigmatropic Rearrangement Reaction.

D. Musaev, Brandon E. Haines, H. Davies, 2018, The Journal of organic chemistry.

MOLECULAR ORBITAL AND IMOMM STUDIES OF THE CHAIN TRANSFER MECHANISMS OF THE DIIMINE-M(II)-CATALYZED (M = NI, PD) ETHYLENE POLYMERIZATION REACTION

K. Morokuma, D. Musaev, A. Froese, 1998 .

TRANSITION-METAL-CATALYZED OLEFIN POLYMERIZATION REACTIONS : A THEORETICALCOMPARISON OF MECHANISMS FOR DIIMINE-M(II) (M=NI, PD, AND PT) AND ZIRCONOCE NE CATALYSTS

K. Morokuma, D. Musaev, R. Froese, 1997 .

Theoretical studies of the mechanism of ethylene polymerization reaction catalyzed by diimine-M(II) (M = Ni, Pd and Pt) and Ti- and Zr-chelating alkoxides

K. Morokuma, D. Musaev, 1999 .

Theoretical Study on Bis(imino)pyridyl−Fe(II) Olefin Poly- and Oligomerization Catalysts. Dominance of Different Spin States in Propagation and β-Hydride Transfer Pathways

Dmitry V. Khoroshun, K. Morokuma, D. Musaev, 2001 .

THEORETICAL STUDIES OF ETHYLENE POLYMERIZATION REACTIONS CATALYZED BY ZIRCONIUM AND TITANIUM CHELATING ALKOXIDE COMPLEXES

K. Morokuma, D. Musaev, R. Froese, 1997 .

A Late-Transition Metal Oxo Complex: K7Na9[O=PtIV(H2O)L2], L = [PW9O34]9-

T. Koetzle, K. Morokuma, D. Musaev, 2004, Science.

Critical Effect of Phosphane Ligands on the Mechanism of Carbon–Carbon Bond Formation Involving Palladium(II) Complexes: A Theoretical Investigation of Reductive Elimination from Square‐Planar and T‐Shaped Species

K. Morokuma, V. Ananikov, D. Musaev, 2007 .

C–H activation

Magnus J. Johansson, R. Sarpong, M. Brimble, 2021, Nature Reviews Methods Primers.

Factors Impacting the Mechanism of the Mono-N-Protected Amino Acid Ligand-Assisted and Directing-Group-Mediated C–H Activation Catalyzed by Pd(II) Complex

D. Musaev, Brandon E. Haines, 2015 .

Unified Mechanistic Concept of the Copper-Catalyzed and Amide-Oxazoline-Directed C(sp2)–H Bond Functionalization

D. Musaev, Brandon E. Haines, jin-quan yu, 2021, ACS Catalysis.

Unconventional mechanism and selectivity of the Pd-catalyzed C–H bond lactonization in aromatic carboxylic acid

D. Musaev, jin-quan yu, Zhe Zhuang, 2022, Nature communications.

Iridium(iii)-bis(imidazolinyl)phenyl catalysts for enantioselective C–H functionalization with ethyl diazoacetate† †Electronic supplementary information (ESI) available: Experimental procedures and computational details are provided. CCDC 1408224. For ESI and crystallographic data in CIF or other el

D. Musaev, A. Varela-Álvarez, H. Davies, 2016, Chemical science.

Transition Metal Substitution Effects on Metal-to-Polyoxometalate Charge Transfer.

J. Fielden, T. Lian, D. Musaev, 2016, Inorganic chemistry.

Extending metal-to-polyoxometalate charge transfer lifetimes: the effect of heterometal location.

J. Fielden, T. Lian, D. Musaev, 2014, Chemistry.

Molecular orbital study of complexes of zinc(II) with imidazole and water molecules

K. Morokuma, L. Marzilli, D. Musaev, 1997 .

Structure and Bonding Energy Analysis of Cobalt, Rhodium, and Iridium Borylene Complexes [(η5-C5H5)(CO)M(BNX2] (X = Me, SiH3, SiMe3) and [(η5-C5H5)(PMe3)M{BN(SiH3)2}] (M = Co, Rh, Ir)

D. Musaev, K. Pandey, 2010 .

Rh2(II,III) Catalysts with Chelating Carboxylate and Carboxamidate Supports: Electronic Structure and Nitrene Transfer Reactivity.

D. Musaev, J. Du Bois, Tzuhsiung Yang, 2016, Journal of the American Chemical Society.

Design of catalysts for site-selective and enantioselective functionalization of non-activated primary C–H bonds

K. Houk, J. N. Sanders, D. Musaev, 2018, Nature Chemistry.

Decarbonylative organoboron cross-coupling of esters by nickel catalysis

D. Musaev, Junichiro Yamaguchi, K. Itami, 2015, Nature Communications.

Predictive Model for the [Rh2(esp)2]-Catalyzed Intermolecular C(sp3)–H Bond Insertion of β-Carbonyl Ester Carbenes: Interplay between Theory and Experiment

D. Musaev, Stefan France, Brett D. McLarney, 2019, ACS Catalysis.

Density Functional Study of Ethylene Polymerization Catalyzed by a Zirconium Non-Cyclopentadienyl Complex, L2ZrCH3+. Effects of Ligands and Bulky Substituents

K. Morokuma, D. Musaev, S. F. Vyboishchikov, 2001 .

Di-Palladium Complexes are Active Catalysts for Mono-N-Protected Amino Acid-Accelerated Enantioselective C–H Functionalization

D. Musaev, Brandon E. Haines, A. Filatov, 2019, ACS Catalysis.

Comparison of Reactivity and Enantioselectivity between Chiral Bimetallic Catalysts: Bismuth–Rhodium- and Dirhodium-Catalyzed Carbene Chemistry

D. Musaev, Tzuhsiung Yang, J. Berry, 2018, ACS Catalysis.

Desymmetrization of cyclohexanes by site- and stereoselective C–H functionalization

D. Musaev, J. Bacsa, H. Davies, 2018, Nature.

Complex catalysts from self-repairing ensembles to highly reactive air-based oxidation systems

I. Weinstock, R. Reiner, Daniel A. Hillesheim, 2007 .

Versatile and cooperative reactivity of a triruthenium polyhydride cluster. A computational study.

Dmitry V. Khoroshun, K. Morokuma, D. Musaev, 2003, Journal of the American Chemical Society.

Understanding Regiodivergence in a Pd(II)-Mediated Site-Selective C–H Alkynylation

R. Sarpong, K. Usui, D. Musaev, 2018 .

Real size of ligands, reactants and catalysts: Studies of structure, reactivity and selectivity by ONIOM and other hybrid computational approaches ☆

Djamaladdin G. Musaev, Keiji Morokuma, Valentine P. Ananikov, 2010 .

Metallaboranes with Group 8 and 9 Transition Metals. Is Accurate ab initio Molecular Orbital Calculation of Structure, Stability, and NMR Chemical Shifts Possible?

K. Morokuma, D. Musaev, N. Koga, 1993 .

Unusual 31P Chemical Shielding Tensors in Terminal Phosphido Complexes Containing a Phosphorus−Metal Triple Bond

K. Morokuma, R. Griffin, D. Rovnyak, 1996 .

C─C Cleavage Approach to C─H Functionalization of Saturated Aza-Cycles.

Leo A. Joyce, R. Sarpong, D. Musaev, 2020, ACS catalysis.

A Role for Pd(IV) in Catalytic Enantioselective C-H Functionalization with Monoprotected Amino Acid Ligands under Mild Conditions.

David P. Hickey, D. Blackmond, D. Musaev, 2017, Journal of the American Chemical Society.

An ab initio molecular orbital study of the mechanism of the rhodium(I)-catalyzed olefin hydroboration reaction

K. Morokuma, D. Musaev, A. Mebel, 1994 .

Roles of Base in the Pd-Catalyzed Annulative Chlorophenylene Dimerization

D. Musaev, Li‐Ping Xu, K. Itami, 2020, ACS Catalysis.

Four-Coordinate Molybdenum Chalcogenide Complexes Relevant to Nitrous Oxide N−N Bond Cleavage by Three-Coordinate Molybdenum(III): Synthesis, Characterization, Reactivity, and Thermochemistry

Christopher C. Cummins, Djamaladdin G. Musaev, Keiji Morokuma, 1998 .

Cs(9)[(gamma-PW(10)O(36))(2)Ru(4)O(5)(OH)(H(2)O)(4)], a new all-inorganic, soluble catalyst for the efficient visible-light-driven oxidation of water.

Tianquan Lian, Djamaladdin G. Musaev, Kenneth I. Hardcastle, 2010, Chemical communications.

Computational studies of the geometry and electronic structure of an all-inorganic and homogeneous tetra-Ru-polyoxotungstate catalyst for water oxidation and its four subsequent one-electron oxidized forms.

D. Quiñonero, Y. Geletii, D. Musaev, 2010, The journal of physical chemistry. A.

Structural, physicochemical, and reactivity properties of an all-inorganic, highly active tetraruthenium homogeneous catalyst for water oxidation.

D. Quiñonero, Y. Geletii, D. Musaev, 2009, Journal of the American Chemical Society.

Homogeneous light-driven water oxidation catalyzed by a tetraruthenium complex with all inorganic ligands.

Y. Geletii, T. Lian, D. Musaev, 2009, Journal of the American Chemical Society.

The role of the central atom in structure and reactivity of polyoxometalates with adjacent d-electron metal sites. computational and experimental studies of gamma-[(Xn+O4)RuIII2(OH)2(MFM)10O32](8-n)-) for MFM = Mo and W, and X = AlIII, SiIV, PV, and SVI.

K. Morokuma, D. Quiñonero, Lyuba Khavrutskii, 2006, The journal of physical chemistry. B.

Long lived charge separation in iridium(III)-photosensitized polyoxometalates: synthesis, photophysical and computational studies of organometallic–redox tunable oxide assemblies

T. Lian, D. Musaev, C. Hill, 2013 .

Electron Transfer Dynamics in Semiconductor–Chromophore–Polyoxometalate Catalyst Photoanodes

Tianquan Lian, Djamaladdin G. Musaev, John Fielden, 2013 .

DOES THE TETRAHYDROBORATE SPECIES AUBH4 EXIST ? AB INITIO MO STUDY OF THE STRUCTURE AND STABILITY OF CUBH4, AGBH4, AND AUBH4

K. Morokuma, D. Musaev, 1995 .

Catalytic adaptive recognition of thiol (SH) and selenol (SeH) groups toward synthesis of functionalized vinyl monomers.

K. Morokuma, V. Ananikov, D. Musaev, 2012, Journal of the American Chemical Society.

Multi-Tasking POM Systems

Y. Geletii, T. Lian, D. Musaev, 2018, Front. Chem..

Tetracobalt-polyoxometalate catalysts for water oxidation: Key mechanistic details

D. Musaev, C. Hill, J. Poblet, 2016 .

Parameterization of reactive force field: dynamics of the [Nb6O19H(x)]((8-x)-) Lindqvist polyoxoanion in bulk water.

A. V. van Duin, D. Musaev, C. Hill, 2013, The journal of physical chemistry. A.

All-inorganic networks and tetramer based on tin(II)-containing polyoxometalates: tuning structural and spectral properties with lone-pairs.

Chongchao Zhao, T. Lian, D. Musaev, 2014, Journal of the American Chemical Society.

Cs9 [(γ‐PW10O36) 2Ru4O5(OH)(H2O)4], a New All‐inorganic, Soluble Catalyst for the Efficient Visible‐Light‐Driven Oxidation of Water.

Y. Geletii, T. Lian, D. Musaev, 2010 .

An all-inorganic, stable, and highly active tetraruthenium homogeneous catalyst for water oxidation.

Paul Kögerler, Daniel A. Hillesheim, Y. Geletii, 2008, Angewandte Chemie.

The true nature of the Di-iron(III) gamma-Keggin structure in water: catalytic aerobic oxidation and chemistry of an unsymmetrical trimer.

K. Morokuma, I. Weinstock, Y. Geletii, 2006, Journal of the American Chemical Society.

Synthesis, structures, and photochemistry of tricarbonyl metal polyoxoanion complexes, [X2W20O70{M(CO)3}2]12– (X = Sb, Bi and M = Re, Mn).

Chongchao Zhao, T. Lian, D. Musaev, 2013, Inorganic chemistry.

D2-symmetric dirhodium catalyst derived from a 1,2,2-triarylcyclopropanecarboxylate ligand: design, synthesis and application.

D. Musaev, K. Hardcastle, H. Davies, 2011, Journal of the American Chemical Society.

Site-Selective and Stereoselective Functionalization of Unactivated C-H Bonds.

D. Musaev, J. Bacsa, H. Davies, 2016 .

Skeletal Rearrangement in the Trinuclear nido-Ruthenacyclopentadiene Complexes: Theoretical and Experimental Studies

K. Morokuma, D. Musaev, Hiroharu Suzuki, 2003 .

A Fast Soluble Carbon-Free Molecular Water Oxidation Catalyst Based on Abundant Metals

Qiushi Yin, Y. Geletii, Zhen Luo, 2010, Science.

Analytical Second Derivatives for Effective Core Potential. Application to Transition Structures of Cp2Ru2(μ-H)4 and to the Mechanism of Reaction Cu + CH2N2

Djamaladdin G. Musaev, Keiji Morokuma, Qiang Cui, 1996 .

Metal-peroxo versus metal-oxo oxidants in non-heme iron-catalyzed olefin oxidations: computational and experimental studies on the effect of water.

K. Morokuma, D. Quiñonero, L. Que, 2005, Journal of the American Chemical Society.

Terminal gold-oxo complexes.

K. Hodgson, T. Koetzle, K. Morokuma, 2007, Journal of the American Chemical Society.

Calculation of Nuclear Quadrupole Parameters in Imidazole Derivatives and Extrapolation to Coenzyme B12. A Theoretical Study

K. Morokuma, D. Musaev, M. Torrent, 1999 .

New complexes and materials for O2-based oxidations

K. Morokuma, Daniel A. Hillesheim, Y. Geletii, 2006 .

Insights into the mechanism of selective olefin epoxidation catalyzed by [gamma-(SiO4)W10O32H4]4-. A computational study.

K. Morokuma, D. Musaev, C. Hill, 2006, Inorganic chemistry.

Mechanism of the divanadium-substituted polyoxotungstate [gamma-1,2-H2SiV2W10O40]4- catalyzed olefin epoxidation by H2O2: a computational study.

K. Morokuma, Y. Geletii, D. Musaev, 2009, Inorganic chemistry.

Tafel Slope Analyses for Homogeneous Catalytic Reactions

Y. Geletii, T. Lian, D. Musaev, 2021 .

Theory Does Not Support an Osmaoxetane Intermediate in the Osmium-Catalyzed Dihydroxylation of Olefins

K. Morokuma, S. Dapprich, D. Musaev, 1996 .

Hydrogen‐Bonding as a Factor to Determine the Regioselectivity for Pd‐mediated C−H Activation of Pyridine

D. Musaev, Brandon E. Haines, 2020 .

Molecular calculations by the method of floating spherical Gaussian functions

Yu. A. Borisov, D. Musaev, 1982 .

Mechanisms of the reactions of W and W+ with NOx (x=1, 2): a computational study.

S. Irle, D. Musaev, M. Lin, 2007, The journal of physical chemistry. A.

Theoretical study of isomerization by a 1,2-hydrogen shift in HAB molecules and HAB+ ions with 10 valence electrons

D. Musaev, O. P. Charkin, V. É. Yakobson, 1991 .

Theoretical investigation of isomerism in molecular salts and ion-molecule complexes of the type Li+·AB→AB·Li+ (AB=CN−, BO−, BeF−, N2, CO, and BF) with the aid of nonempirical calculations with consideration of electron correlation

D. Musaev, O. P. Charkin, V. É. Yakobson, 1986 .

An ab initio molecular orbital study of the unimolecular dissociation reactions of di‐ and trichloroethylene

K. Morokuma, D. Musaev, J. Riehl, 1994 .

ELECTRONIC STATES OF THE TRIPLY CHARGED MOLECULAR ION N23+ AND LASER-INDUCED COULOMB EXPLOSION

K. Morokuma, D. Musaev, A. Bandrauk, 1999 .

An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum

K. Morokuma, J. Bowman, D. Musaev, 1995 .

Computational study of the aminolysis of 2-benzoxazolinone.

K. Morokuma, D. Musaev, B. Galabov, 2003, The Journal of organic chemistry.

Computational study of the aminolysis of esters. The reaction of methylformate with ammonia.

H. Schaefer, K. Morokuma, D. Musaev, 2003, The Journal of organic chemistry.

Density Functional Study of Mo-Carbonyl-Catalyzed Alkynol Cycloisomerization: Comparison with W-Catalyzed Reaction.

K. Morokuma, D. Musaev, F. McDonald, 2005, Organometallics.

Isomerism in lithium states and ion-molecule complexes: LiAB+ → ABLi+ (AB=CP−, BS−, NP, CS and BCl)

D. Musaev, O. P. Charkin, V. É. Yakobson, 1988 .

Vinyl-vinyl coupling on late transition metals through C-C reductive elimination mechanism. A computational study.

K. Morokuma, V. Ananikov, D. Musaev, 2002, Journal of the American Chemical Society.

Adsorption and Dissociation of COx (x = 1, 2) on W(111) Surface : A Computational Study

D. Musaev, Hsin‐Tsung Chen, M. Lin, 2008 .

On the Mechanism of Pd(0)-Catalyzed, Cu(I) Carboxylate-Mediated Thioorganic-Boronic Acid Desulfitative Coupling. A Non-innocent Role for Carboxylate Ligand.

D. Musaev, L. S. Liebeskind, 2009, Organometallics.

An experimental and density functional study of the Sb-C bond activation and organo-Rh bond formation from the spontaneous decay of [RhCl3(SbPh3)3]

K. Morokuma, D. Musaev, G. Tamasi, 2009 .

Ab Initio Molecular Orbital Study of Electronic and Geometrical Structures of MCH2+ Complex and its Reactivity with H2, Where M = Co, Rh, and Ir

K. Morokuma, D. Musaev, 1993 .

Quantum Confinement Theory of Auger-Assisted Biexciton Recombination Dynamics in Type-I and Quasi Type-II Quantum Dots

T. Lian, D. Musaev, Kaifeng Wu, 2018, The Journal of Physical Chemistry C.

An Infinite Order Discrete Variable Representation of an Effective Mass Hamiltonian: Application to Exciton Wave Functions in Quantum Confined Nanostructures.

T. Lian, D. Musaev, C. Hill, 2014, Journal of chemical theory and computation.

Abinitio molecular orbital study of the molecular and electronic structure of FeCH+2 and of the reaction mechanism of FeCH+2+H2

K. Morokuma, D. Musaev, 1994 .

Ab initio molecular orbital study of electronic and geometrical structures of MCH+2 and MSiH+2 complexes (M=Co, Rh, and Ir)

K. Morokuma, D. Musaev, N. Koga, 1993 .

Electronic reorganization: Origin of sigma trans promotion effect

Dmitry V. Khoroshun, Djamaladdin G. Musaev, Keiji Morokuma, 2007, J. Comput. Chem..

Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering.

T. Lian, D. Musaev, C. Hill, 2019, The Journal of chemical physics.

Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase

Djamaladdin G. Musaev, Keiji Morokuma, Harold Basch, 2002, J. Comput. Chem..

Quantum Chemical Prediction of Pathways and Rate Constants for Reactions of CO and CO2 with Vacancy Defects on Graphite (0001) Surfaces

Stephan Irle, Djamaladdin G. Musaev, Ming-Chang Lin, 2009 .

Quantum chemical study of the dissociative adsorption of OH and H2O on pristine and defective graphite (0001) surfaces : Reaction mechanisms and kinetics

S. Irle, D. Musaev, Shucheng Xu, 2007 .

Broad-Spectrum Liquid- and Gas-Phase Decontamination of Chemical Warfare Agents by One-Dimensional Heteropolyniobates.

Hongjin Lv, D. Musaev, C. Hill, 2016, Angewandte Chemie.

Mechanism of the methane → methanol conversion reaction catalyzed by methane monooxygenase: A density functional study

Djamaladdin G. Musaev, Keiji Morokuma, Harold Basch, 1999 .

Density functional studies of the electronic and geometric structures of Pt3+, Pt3O+, Pt3O2+ and Pt3CH4+

K. Morokuma, D. Musaev, H. Basch, 2002 .

Theoretical Predictions and Single-Crystal Neutron Diffraction and Inelastic Neutron Scattering Studies on the Reaction of Dihydrogen with the Dinuclear Dinitrogen Complex of Zirconium [P2N2]Zr(μ-η2-N2)Zr[P2N2], P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh

T. Koetzle, K. Morokuma, J. Eckert, 1999 .

Molecular orbital study of H2 and CH4 activation on small metal clusters. I. Pt, Pd, Pt2, and Pd2

K. Morokuma, Q. Cui, D. Musaev, 1998 .

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

Thomas Frauenheim, Stephan Irle, Keiji Morokuma, 2007, Journal of chemical theory and computation.

Peroxynitrite reductase activity of selenoprotein glutathione peroxidase: a computational study.

K. Morokuma, D. Musaev, Rajeev Prabhakar, 2006, Biochemistry.

Effects of Competitive Active-Site Ligand Binding on Proton- and Electron-Transfer Properties of the [Co4(H2O)2(PW9O34)2]10− Polyoxometalate Water Oxidation Catalyst

Y. Geletii, D. Musaev, C. Hill, 2017, Journal of Cluster Science.

Desymmetrization of cyclohexanes by site- and stereoselective C–H functionalization

D. Musaev, J. Bacsa, H. Davies, 2018, Nature.

Insights into photoinduced electron transfer between [Ru(bpy)(3)](2+) and [S(2)O(8)](2-) in water: computational and experimental studies.

Y. Geletii, T. Lian, D. Musaev, 2010, The journal of physical chemistry. A.

N2 CLEAVAGE BY THREE-COORDINATE GROUP 6 COMPLEXES. W(III) COMPLEXES WOULD BE BETTER THAN MO(III) COMPLEXES

Djamaladdin G. Musaev, Keiji Morokuma, Mats Svensson, 1995 .

Influence of Aryl Substituents on the Alignment of Ligands in the Dirhodium Tetrakis(1,2,2‐Triarylcyclopropane‐ carboxylate) Catalysts

D. Musaev, H. Davies, Zhihui Ren, 2021 .

Unveiling the Role of Base and Additive in the Ullmann-Type of Arene-Aryl C–C Coupling Reaction

D. Musaev, T. Nelson, M. Ajitha, 2018 .

Tailored quinones support high-turnover Pd catalysts for oxidative C–H arylation with O2

D. Musaev, S. Stahl, Brandon E. Haines, 2020, Science.

Mechanism and Selectivity of Copper-Catalyzed Bromination of Distal C(sp3)–H Bonds

D. Musaev, Brandon E. Haines, M. Ajitha, 2023, Organometallics.

Theoretical studies of CO adsorption on Si(100)-2 × 1 surface

D. Musaev, M. Lin, F. T. Bacalzo, 1998 .

Effects of surface hydration on the electron injection rate from graphene to anatase and rutile TiO2 surfaces

D. Musaev, C. Hill, A. Kaledin, 2019, Chemical Physics.

A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles

Tianquan Lian, Djamaladdin G. Musaev, Alexey L. Kaledin, 2018, J. Comput. Chem..

Structural Modification of TiO2 Surfaces in Bulk Water and Binding Motifs of a Functionalized C60 on TiO2 Anatase and Rutile Surfaces in Vacuo and in Water: Molecular Dynamics Studies

T. Lian, D. Musaev, C. Hill, 2012 .

An Active‐Site Sulfonate Group Creates a Fast Water Oxidation Electrocatalyst That Exhibits High Activity in Acid

Gregory I. Elliott, D. Musaev, J. Niklas, 2020, Angewandte Chemie.

An Active-Site Sulfonate Group Creates a Fast Water Oxidation Electrocatalyst That Exhibits High Activity in Acid.

Gregory I. Elliott, D. Musaev, J. Niklas, 2020, Angewandte Chemie.

Cooperative pull and push effects on the O-O bond cleavage in acylperoxo complexes of [(Salen)MnIIIL]: ensuring formation of manganese(V) oxo species.

K. Morokuma, D. Musaev, I. Khavrutskii, 2005, Inorganic chemistry.

Site-Selective Carbene-Induced C–H Functionalization Catalyzed by Dirhodium Tetrakis(triarylcyclopropanecarboxylate) Complexes

D. Musaev, J. Bacsa, Wenbin Liu, 2018 .

Ab Initio MO Study of Cluster Rearrangements in Pentagonal Pyramidal Clusters: B6H10 Borane and [(IrB5H8)(CO)(PH3)2] Metallaborane

K. Morokuma, D. Musaev, A. Mebel, 1994 .

Hydrogen scrambling in [(C5Me5)Os(dmpm)(CH3)H]+. A density functional and ONIOM study

K. Morokuma, D. Musaev, R. Szilagyi, 2002 .

Synthesis, structures, and photochemistry of tricarbonyl metal polyoxoanion complexes, [X2W20O70{M(CO)3}2]12– (X = Sb, Bi and M = Re, Mn).

Chongchao Zhao, T. Lian, D. Musaev, 2013, Inorganic chemistry.

Direct In Situ Measurement of Quantum Efficiencies of Charge Separation and Proton Reduction at TiO2-Protected GaP Photocathodes

S. Cronin, T. Lian, D. Musaev, 2023, Journal of the American Chemical Society.

Insights into photoinduced electron transfer between [Ru(mptpy)2]4+ (mptpy = 4'(4-methylpyridinio)-2,2':6',2''-terpyridine) and [S2O8]2-: computational and experimental studies.

Y. Geletii, T. Lian, D. Musaev, 2010, The journal of physical chemistry. A.

Why Does the Reaction of the Dihydrogen Molecule with [P2N2]Zr(μ-η2-N2)Zr[P2N2] Produce [P2N2]Zr(μ-η2-N2H)Zr[P2N2](μ-H) but Not the Thermodynamically More Favorable [P2N2]Zr(μ-NH)2Zr[P2N2]? A Theoretical Study

K. Morokuma, D. Musaev, H. Basch, 1999 .

AB INITIO MOLECULAR ORBITAL STUDY OF THE MECHANISM OF H-H, C-H, N-H, O-H, AND SI-H BOND ACTIVATION ON TRANSIENT CYCLOPENTADIENYLCARBONYLRHODIUM

K. Morokuma, D. Musaev, 1995 .

The Oxo Wall Prevails: Investigations of an Example of Pathological Science

K. Hodgson, T. Koetzle, K. Morokuma, 2012 .

Ab initio molecular orbital study of structure and NMR 11B chemical shifts of Lewis base adducts of CO, NH3, PF3, and PH3 with small nido-boranes, B3H7 and B4H8

K. Morokuma, D. Musaev, A. Mebel, 1993 .

Protein effects on the O2 binding to the active site of the methane monooxygenase: ONIOM studies

Marcin Hoffmann, Djamaladdin G. Musaev, Keiji Morokuma, 2004 .

Alex Balboa, A. Frenkel, S. Senanayake, 2019, The journal of physical chemistry letters.

Cs 8 Nb 6 O 19 ]-promoted nerve-agent decomposition † ‡

D. Musaev, C. Hill, A. Kaledin, 2018 .

Interfacial charge transfer dynamics in TiO2-sensitizer-Ru4POM photocatalytic systems for water oxidation

Tianquan Lian, David Wu, Zhuangqun Huang, 2011, Optics + Photonics for Sustainable Energy.

Computational modeling of di-transition-metal-substituted gamma-keggin polyoxometalate anions. Structural refinement of the protonated divacant lacunary silicodecatungstate.

K. Morokuma, Y. Geletii, D. Musaev, 2004, Inorganic chemistry.

A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine‐6 residue in the oxidative half‐reaction

Rajeev Prabhakar, Djamaladdin G. Musaev, Keiji Morokuma, 2006, J. Comput. Chem..

Computational Modeling of Di‐Transition‐Metal‐Substituted γ‐Keggin Polyoxometalate Anions. Structural Refinement of the Protonated Divacant Lacunary Silicodecatungstate.

K. Morokuma, Y. Geletii, D. Musaev, 2005 .

Theoretical Prediction of a New Dinitrogen Reduction Process: Utilization of Four Dihydrogen Molecules and a Zr2Pt2 Cluster

D. Musaev, 2004 .

Computational studies of tungsten-catalyzed endo-selective cycloisomerization of 4-pentyn-1-ol.

K. Morokuma, D. Musaev, Y. Sheng, 2002, Journal of the American Chemical Society.

Adsorption and dissociation of H2O on a W(111) surface : A computational study

D. Musaev, Hsin‐Tsung Chen, M. Lin, 2007 .

Theoretical Insight into the C−C Coupling Reactions of the Vinyl, Phenyl, Ethynyl, and Methyl Complexes of Palladium and Platinum

K. Morokuma, V. Ananikov, D. Musaev, 2005 .

Photo- and Metal-Mediated Deconstructive Approaches to Cyclic Aliphatic Amine Diversification

R. Sarpong, M. Baik, D. Musaev, 2023, Journal of the American Chemical Society.

Impact of ambient gases on the mechanism of [Cs8Nb6O19]-promoted nerve-agent decomposition

D. Musaev, C. Hill, A. Kaledin, 2018, Chemical science.

The mechanism of directed Ni(ii)-catalyzed C–H iodination with molecular iodine

D. Musaev, Brandon E. Haines, jin-quan yu, 2017, Chemical science.

A solvent-free solid catalyst for the selective and color-indicating ambient-air removal of sulfur mustard

A. Frenkel, Y. Geletii, D. Musaev, 2021, Communications Chemistry.

Density functional study of the roles of chemical composition of di-transition-metal-substituted gamma-Keggin polyoxometalate anions.

K. Morokuma, Y. Geletii, D. Musaev, 2006, The journal of physical chemistry. B.

Expanding Reaction Profile of Allyl Carboxylates via 1,2-Radical Migration (RaM): Visible-Light-Induced Phosphine-Catalyzed 1,3-Carbobromination of Allyl Carboxylates.

D. Musaev, Gaoyuan Zhao, Ming‐Yu Ngai, 2023, Journal of the American Chemical Society.

A Fast Soluble Carbon-Free Molecular Water Oxidation Catalyst Based on Abundant Metals

Y. Geletii, Zhen Luo, D. Musaev, 2010, Science.

Understanding the reactivity of Pd(0)/PR3-catalyzed intermolecular C(sp(3))-H bond arylation.

D. Musaev, jin-quan yu, M. Wasa, 2013, Journal of the American Chemical Society.

Complexity in Chemistry and Beyond: Interplay Theory and Experiment

D. Musaev, C. Hill, 2012 .

Mechanistic Aspects of Dinitrogen Hydrogenation Catalyzed by the Geometry-Constrained Zirconium and Titanium Complexes: Computational Studies

D. Musaev, and Keiji Morokuma, S. Martínez, 2007 .

Internal degrees of freedom, structural motifs, and conformational energetics of the 5'-deoxyadenosyl radical: implications for function in adenosylcobalamin-dependent enzymes. A computational study.

Dmitry V. Khoroshun, K. Morokuma, D. Musaev, 2003, Journal of the American Chemical Society.

Polyoxometalate water oxidation catalysts and the production of green fuel.

Jie Song, Hongjin Lv, Y. Geletii, 2012, Chemical Society reviews.

D. Musaev, H. Davies, M. Sigman, 2016, Chemical science.

Impact of ambient gases on the mechanism of [Cs8Nb6O19]-promoted nerve-agent decomposition

D. Musaev, C. Hill, A. Kaledin, 2018, Chemical science.

Key mechanistic features of Ni-catalyzed C-H/C-O biaryl coupling of azoles and naphthalen-2-yl pivalates.

D. Musaev, Cunyuan Zhao, Junichiro Yamaguchi, 2014, Journal of the American Chemical Society.

Mono-N-protected amino acid ligands stabilize dimeric palladium(ii) complexes of importance to C–H functionalization

D. Musaev, Brandon E. Haines, Joseph J. Gair, 2017, Chemical science.

Cu-Catalyzed aromatic C–H imidation with N-fluorobenzenesulfonimide: mechanistic details and predictive models

D. Musaev, K. Itami, Brandon E. Haines, 2016, Chemical science.

Revisiting the polyoxometalate-based late-transition-metal-oxo complexes: the "oxo wall" stands.

K. Hodgson, T. Koetzle, K. Morokuma, 2012, Inorganic chemistry.

Mechanistic Details of Pd(II)-Catalyzed C-H Iodination with Molecular I2: Oxidative Addition vs Electrophilic Cleavage.

D. Musaev, Brandon E. Haines, jin-quan yu, 2015, Journal of the American Chemical Society.

Harnessing Bromo/Acyloxy Transposition (BrAcT) and Excited-State Copper Catalysis for Styrene Difunctionalization.

D. Musaev, Ming‐Yu Ngai, Upasana Mukherjee, 2024, Journal of the American Chemical Society.

Electron Transfer Dynamics in Semiconductor–Chromophore–Polyoxometalate Catalyst Photoanodes

Zhen Luo, T. Lian, D. Musaev, 2013 .

Differentiating homogeneous and heterogeneous water oxidation catalysis: confirmation that [Co4(H2O)2(α-PW9O34)2]10- is a molecular water oxidation catalyst.

Hongjin Lv, Y. Geletii, James W. Vickers, 2013, Journal of the American Chemical Society.

Copper-Catalyzed C-H (Phenylsulfonyl)difluoromethylation of Acrylamides: Scope, Mechanism, and Critical Role of Additives.

D. Musaev, Enzo Nobile, Thomas Castanheiro, 2023, Chemistry.

Terminal gold-oxo complexes.

K. Hodgson, T. Koetzle, K. Morokuma, 2007, Journal of the American Chemical Society.

Model studies of the structures, reacitivities, and reaction mechanisms of metalloenzymes

Thom Vreven, Dmitry V. Khoroshun, Djamaladdin G. Musaev, 2001, IBM J. Res. Dev..

Structural, physicochemical, and reactivity properties of an all-inorganic, highly active tetraruthenium homogeneous catalyst for water oxidation.

D. Quiñonero, Y. Geletii, D. Musaev, 2009, Journal of the American Chemical Society.