相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。How to Conceptualize Catalytic Cycles? The Energetic Span Model
Sebastian Kozuch et al.
ACCOUNTS OF CHEMICAL RESEARCH (2011)
Exchange-enhanced reactivity in bond activation by metal-oxo enzymes and synthetic reagents
Sason Shaik et al.
NATURE CHEMISTRY (2011)
The importance of conformational search: a test case on the catalytic cycle of the Suzuki-Miyaura cross-coupling
Maria Besora et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Noncovalent interactions in biochemistry
Kevin E. Riley et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
A primer on qualitative valence bond theory - a theory coming of age
Sason Shaik et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
C-H Bond Activation in Transition Metal Species from a Computational Perspective
David Balcells et al.
CHEMICAL REVIEWS (2010)
DFT Mechanistic Study on Diene Metathesis Catalyzed by Ru-Based Grubbs-Hoveyda-Type Carbenes: The Key Role of Tr-Electron Density De localization in the Hoveyda Ligand
Xavier Solans-Monfort et al.
CHEMISTRY-A EUROPEAN JOURNAL (2010)
Accurate modelling of Pd(0) + PhX oxidative addition kinetics
Claire L. McMullin et al.
DALTON TRANSACTIONS (2010)
A computational study of phosphine ligand effects in Suzuki-Miyaura coupling
Jesus Jover et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2010)
Manganese Catalysts for C-H Activation: An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways
Jonathan F. Hull et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
C-H Bond Activation of Benzene by Unsaturated η2-Cyclopropene and η2-Benzyne Complexes of Niobium
Cedric Boulho et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Structures and Energetics for O2 Formation in Photosystem II
Per E. M. Siegbahn
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Building ligand knowledge bases for organometallic chemistry: Computational description of phosphorus(III)-donor ligands and the metal-phosphorus bond
Natalie Fey et al.
COORDINATION CHEMISTRY REVIEWS (2009)
Mechanisms of C-H bond activation: rich synergy between computation and experiment
Youcef Boutadla et al.
DALTON TRANSACTIONS (2009)
The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity?
W. M. C. Sameera et al.
DALTON TRANSACTIONS (2008)
QM/MM methods in inorganic chemistry
Carles Bo et al.
DALTON TRANSACTIONS (2008)
Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II
Eduardo M. Sproviero et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Proton-abstraction mechanism in the palladium-catalyzed intramolecular arylation:: Substituent effects
Domingo Garcia-Cuadrado et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Computational approaches to asymmetric synthesis
David Balcells et al.
NEW JOURNAL OF CHEMISTRY (2007)
O-O bond formation in the S4 state of the oxygen-evolving complex in photosystem II
Per E. M. Siegbahn
CHEMISTRY-A EUROPEAN JOURNAL (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Mechanism of alkane C-H bond activation by copper and silver homoscorpionate complexes
Ataualpa A. C. Braga et al.
ORGANOMETALLICS (2006)
A DFT study of the full catalytic cycle of the Suzuki-Miyaura cross-coupling on a model system
Ataualpa A. C. Braga et al.
ORGANOMETALLICS (2006)
Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes
Hajime Hirao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Quantitative structure-activity relationships of ruthenium catalysts for olefin metathesis
Giovanni Occhipinti et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Combining quantum mechanics methods with molecular mechanics methods in ONIOM
Thom Vreven et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Ab initio molecular dynamics simulations of organometallic reactivity
Filippo De Angelis et al.
COORDINATION CHEMISTRY REVIEWS (2006)
The palladium-catalyzed cross-coupling reaction of carboxylic anhydrides with arylboronic acids: A DFT study
LJ Goossen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Computational characterization of the role of the base in the Suzuki-Miyaura cross-coupling reaction
AAC Braga et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide
D Balcells et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
New insights into the stereoselectivity of the aryl zinc addition to aldehydes
J Rudolph et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)3C5H2]2CeH:: Experimental and computational studies
L Maron et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Do new century catalysts unravel the mechanism of stereocontrol of old Ziegler-Natta catalysts?
P Corradini et al.
ACCOUNTS OF CHEMICAL RESEARCH (2004)
Oxyl radical required for O-O bond formation in synthetic Mn-catalyst
M Lundberg et al.
INORGANIC CHEMISTRY (2004)
Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
R Poli et al.
CHEMICAL SOCIETY REVIEWS (2003)
Carbon-hydrogen bond activation by titanium imido complexes. Computational evidence for the role of alkane adducts in selective C-H activation
TR Cundari et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation.: A DFT QM/MM study
JJ Carbó et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Theoretical (DFT) insights into the mechanism of copper-catalyzed cyclopropanation reactions. implications for enantioselective catalysis
JM Fraile et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Large-scale computational modeling of [Rh(DuPHOS)]+-catalyzed hydrogenation of prochiral enamides:: Reaction pathways and the origin of enantioselection
S Feldgus et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Theoretical studies of some transition-metal-mediated reactions of industrial and synthetic importance
M Torrent et al.
CHEMICAL REVIEWS (2000)
Theoretical studies on reactions of transition-metal complexes
SQ Niu et al.
CHEMICAL REVIEWS (2000)
分享论文
