4.8 Review

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Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory

S Shaik et al.

CURRENT OPINION IN CHEMICAL BIOLOGY (2002)

Article Chemistry, Physical

Oxidation of methanol to formaldehyde catalyzed by V2O5.: A density functional theory study

P Boulet et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

Article Chemistry, Multidisciplinary

A first-principles study of methanol decomposition on Pt(111)

J Greeley et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Physics, Atomic, Molecular & Chemical

Gas-phase activation of silane, disilane and germane by actinide ions; and collision induced dissociation of metal oxide ions in TOF-MS

JK Gibson

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2002)

Article Chemistry, Physical

A periodic density functional theory study of the dehydrogenation of methanol over Pt(111)

SK Desai et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

Article Chemistry, Organic

A theoretical study of alcohol oxidation by ferrate

T Ohta et al.

JOURNAL OF ORGANIC CHEMISTRY (2001)

Article Chemistry, Multidisciplinary

Platinum dioxide cation:: Easy to generate experimentally but difficult to describe theoretically

M Brönstrup et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

Article Chemistry, Multidisciplinary

Methane-to-methanol conversion by first-row transition-metal oxide ions:: ScO+TiO+, VO+, CrO+, MnO+, FeO+, CoO+, NiO+, and CuO+

Y Shiota et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)

Article Chemistry, Multidisciplinary

Concepts of metal-mediated methane functionalization.: An intersection of experiment and theory

H Schwarz et al.

PURE AND APPLIED CHEMISTRY (2000)

Article Chemistry, Physical

Gas phase reactivity of small cationic cobalt clusters towards methanol

ÅML Oiestad et al.

CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

Reaction pathways for the oxidation of methanol to formaldehyde by an iron-oxo species

K Yoshizawa et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

Article Chemistry, Multidisciplinary

Acetylene cyclotrimerization on supported size-selected Pdn clusters (1≤n≤30):: one atom is enough!

S Abbet et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)

Article Physics, Atomic, Molecular & Chemical

Some reactions and thermochemistry of NbO3-:: oxidation and reduction, hydrogen bond strength, and catalytic activation of primary alcohols

P Jackson et al.

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2000)

Review Chemistry, Multidisciplinary

Theoretical studies on reactions of transition-metal complexes

SQ Niu et al.

CHEMICAL REVIEWS (2000)

Article Chemistry, Physical

Ground and excited states of PtCH2+: assessment of the no-pair Douglas-Kroll ab initio model potential method

F Rakowitz et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)

Article Chemistry, Multidisciplinary

Formation of an iron-oxo species upon decomposition of dinitrogen oxide on a model of Fe-ZSM-5 zeolite

K Yoshizawa et al.

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2000)

Review Chemistry, Multidisciplinary

Two-state reactivity as a new concept in organometallic chemistry

D Schroder et al.

ACCOUNTS OF CHEMICAL RESEARCH (2000)