DFT Study of the Ethylene Hydroformylation Catalytic Cycle Employing a HRh(PH3)2(CO) Model Catalyst von Decker, Stephen A, Cundari, Thomas R

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Deoxygenations of (silox)3WNO and R3PO by (silox)3M (M = V, Ta) and (silox)3NbL (silox = tBu3SiO):  Consequences of Electronic Effects von Veige, Adam S, Slaughter, Lee M, Wolczanski, Peter T, Matsunaga, Nikita, Decker, Stephen A, Cundari, Thomas R

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A quantum mechanics/molecular mechanics study of the steric influence of the PR3 spectator ligands on the energetics of ethylene insertion into the Rh–H bond of HRh(PR3)2(CO)(η2-CH... von Decker, Stephen A., Cundari, Thomas R.

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A Contribution to the Understanding of Carbonyl Migration in Mn2(CO)10 via the Pairwise Exchange Mechanism von Decker, Stephen A, Donini, Oreola, Klobukowski, Mariusz

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Symmetry and Geometry Considerations of Atom Transfer:  Deoxygenation of (silox)3WNO and R3PO (R = Me, Ph, tBu) by (silox)3M (M = V, NbL (L = PMe3, 4-Picoline), Ta; silox = tBu3SiO... von Veige, Adam S, Slaughter, LeGrande M, Lobkovsky, Emil B, Wolczanski, Peter T, Matsunaga, Nikita, Decker, Stephen A, Cundari, Thomas R

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The First Carbonyl Bond Dissociation Energies of M(CO)5 and M(CO)4(C2H2) (M = Fe, Ru, and Os):  The Role of the Acetylene Ligand from a Density Functional Perspective von Decker, Stephen A, Klobukowski, Mariusz

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Benchmarking of Model Core Potentials:  Application to the Halogen Complexes of Group 4 Metals von Decker, Stephen A, Klobukowski, Mariusz

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η1 versus η5 Bonding Modes in CpAl(I) Adducts of 9-Borafluorenes von Romero, Patricio E, Piers, Warren E, Decker, Stephen A, Chau, Dan, Woo, Tom K, Parvez, Masood

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Hybrid QM/MM study of propene insertion into the RhH bond of HRh(PPh 3) 2(CO)(η 2-CH 2CHCH 3): the role of the olefin adduct in determining product selectivity von Decker, Stephen A., Cundari, Thomas R.

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New Zirconium Hydrocarbyl Bis(phosphoranimino) “Pincer” Carbene Complexes von Kamalesh Babu, Ruppa P., McDonald, Robert, Decker, Stephen A., Klobukowski, Mariusz, Cavell, Ronald G.

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η 1 versus η 5 Bonding Modes in CpAl(I) Adducts of 9-Borafluorenes von Romero, Patricio E., Piers, Warren E., Decker, Stephen A., Chau, Dan, Woo, Tom K., Parvez, Masood

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Symmetry and geometry considerations of atom transfer: deoxygenation of (silox)3WNO and R3PO (R = Me, Ph, (t)Bu) by (silox)3M (M = V, NbL (L = PMe3, 4-picoline), Ta; silox = (t)Bu3... von Veige, Adam S, Slaughter, LeGrande M, Lobkovsky, Emil B, Wolczanski, Peter T, Matsunaga, Nikita, Decker, Stephen A, Cundari, Thomas R

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Symmetry and Geometry Considerations of Atom Transfer:  Deoxygenation of (silox) 3 WNO and R 3 PO (R = Me, Ph, t Bu) by (silox) 3 M (M = V, NbL (L = PMe 3 , 4-Picoline), Ta; silox... von Veige, Adam S., Slaughter, LeGrande M., Lobkovsky, Emil B., Wolczanski, Peter T., Matsunaga, Nikita, Decker, Stephen A., Cundari, Thomas R.

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The energy barrier for CO migration in Mn 2 (CO) 6 (H 2 PCH 2 PH 2 ) 2 : a PM3(tm) study von Decker, Stephen A, Klobukowski, Mariusz

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A Contribution to the Understanding of Carbonyl Migration in Mn 2 (CO) 10 via the Pairwise Exchange Mechanism von Decker, Stephen A., Donini, Oreola, Klobukowski, Mariusz

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The energy barrier for CO migration in Mn2(CO)6(H2PCH2PH2)2: a PM3(tm) study von Decker, Stephen A, Klobukowski, Mariusz

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Deoxygenations of (silox) 3 WNO and R 3 PO by (silox) 3 M (M = V, Ta) and (silox) 3 NbL (silox = t Bu 3 SiO):  Consequences of Electronic Effects von Veige, Adam S., Slaughter, Lee M., Wolczanski, Peter T., Matsunaga, Nikita, Decker, Stephen A., Cundari, Thomas R.

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ChemInform Abstract: Benchmarking of Model Core Potentials: Application to the Halogen Complexes of Group 4 Metals von Decker, Stephen A., Klobukowski, Mariusz

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Calibration and benchmarking of model core potentials: applications to systems containing main-group elements von Decker, Stephen A., Klobukowski, Mariusz, Sakai, Yoshiko, Eisaku Miyoshi

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From heart to muscle: pathophysiological mechanisms underlying long-term physical sequelae from SARS-CoV-2 infection von Serviente, Corinna, Decker, Stephen T, Layec, Gwenael

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