| 1 - 2 |
Computational Catalysis
Norrby PO, Lloyd-Jones GC |
| 3 - 8 |
Iridium catalyzed hydrogenation of CO2 under basic conditions-Mechanistic insight from theory
Ahlquist MSG |
| 9 - 14 |
On the mechanism of the rhodium catalyzed acrylamide hydrogenation
Verdolino V, Forbes A, Helquist P, Norrby PO, Wiest O |
| 15 - 23 |
Oxygen atom transfer catalysis: Ligand effects on the key reaction barrier in molybdenum (VI) dioxo systems
Keith JM, Tomic ZD, Zaric SD, Hall MB |
| 24 - 30 |
Rhodium(I) mediated arylation of aldehydes with arylboronic acids under base and water free conditions: A computational study
Suarez AIO, Reek JNH, de Bruin B |
| 31 - 38 |
Computational investigations of the stereoselectivities of proline-related catalysts for aldol reactions
Allemann C, Um JM, Houk KN |
| 39 - 47 |
A computational study of phosphine ligand effects in Suzuki-Miyaura coupling
Jover J, Fey N, Purdie M, Lloyd-Jones GC, Harvey JN |
| 48 - 55 |
Computational study of (PBu3)-Bu-t as ligand in the palladium-catalysed amination of phenylbromide with morpholine
McMullin CL, Ruhle B, Besora M, Orpen AG, Harvey JN, Fey N |
| 56 - 63 |
Mechanism of the oxidative addition of hypervalent iodonium salts to palladium(II) pincer-complexes
Szabo KJ |
| 64 - 74 |
On the nature of the active site in ruthenium olefin coordination-insertion polymerization catalysts
Heyndrickx W, Occhipinti G, Minenkov Y, Jensen VR |
| 75 - 79 |
Mechanistic insights into the double C-H (de)activation route of a Ru-based olefin metathesis catalyst
Poater A, Cavallo L |
| 80 - 88 |
Binding energy of d(10) transition metals to alkenes by wave function theory and density functional theory
Averkiev BB, Zhao Y, Truhlar DG |
| 89 - 96 |
A computational study of solution equilibria of platinum-based ethylene hydroamination catalytic species including solvation and counterion effects: Proper treatment of the free energy of solvation
Dub PA, Poli R |
| 97 - 103 |
Hydrogenation of carbon-heteroatom unsaturated bonds: An assessment of consistency of density functional methods
Nyhlen J, Privalov T |
| 104 - 119 |
Real size of ligands, reactants and catalysts: Studies of structure, reactivity and selectivity by ONIOM and other hybrid computational approaches
Ananikov VP, Musaev DG, Morokuma K |
| 120 - 126 |
Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model
Kozuch S, Shaik S |
| 127 - 132 |
Origin of enantioselectivity in asymmetric Pauson-Khand reactions catalyzed by [(BINAP)Co-2(CO)(6)]
Fjermestad T, Pericas MA, Maseras F |
| 133 - 140 |
A systematic study on the RuHCl-BINAP-catalyzed asymmetric hydrogenation mechanism by the global reaction route mapping method
Ohno K, Maeda S |
| 141 - 145 |
Quantum molecular interaction field models of substrate enantioselection in asymmetric processes
Kozlowski MC, Ianni JC |
| 146 - 155 |
Theory and application of medium to high throughput prediction method techniques for asymmetric catalyst design
Corbeil CR, Moitessier N |
