Radu I. Iftimie, Ph.D.
Affiliations: | 2003 | University of Toronto, Toronto, ON, Canada |
Area:
Physical Chemistry, Computer ScienceGoogle:
"Radu Iftimie"Parents
Sign in to add mentor| Jeremy Schofield | grad student | 2003 | University of Toronto | |
| (Investigating chemical reactions using computer simulations.) | ||||
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Publications
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| Heidary N, Morency M, Chartrand D, et al. (2020) Electrochemically Triggered Dynamics Within a Hybrid Metal-Organic Electrocatalyst. Journal of the American Chemical Society |
| Rivard U, Thomas V, Bruhacs A, et al. (2014) Donor-Bridge-Acceptor Proton Transfer in Aqueous Solution. The Journal of Physical Chemistry Letters. 5: 3200-5 |
| Iftimie R, Tremblay MH, Thomas V, et al. (2013) Moderately strong phenols dissociate by forming an ion-pair kinetic intermediate. The Journal of Physical Chemistry. A. 117: 13976-87 |
| Thomas V, Rivard U, Maurer P, et al. (2012) Concerted and Sequential Proton Transfer Mechanisms in Water-Separated Acid-Base Encounter Pairs. The Journal of Physical Chemistry Letters. 3: 2633-7 |
| Maurer P, Thomas V, Iftimie R. (2011) A computational study of ultrafast acid dissociation and acid-base neutralization reactions. II. The relationship between the coordination state of solvent molecules and concerted versus sequential acid dissociation. The Journal of Chemical Physics. 134: 094505 |
| Maurer P, Thomas V, Rivard U, et al. (2010) A computational study of ultrafast acid dissociation and acid-base neutralization reactions. I. The model. The Journal of Chemical Physics. 133: 044108 |
| Thomas V, Maurer P, Iftimie R. (2010) On the formation of proton-shared and contact ion pair forms during the dissociation of moderately strong acids: an Ab initio molecular dynamics investigation. The Journal of Physical Chemistry. B. 114: 8147-55 |
| Maurer P, Iftimie R. (2010) Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations. The Journal of Chemical Physics. 132: 074112 |
| Truchon JF, Nicholl's A, Grant JA, et al. (2010) Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions. Journal of Computational Chemistry. 31: 811-24 |
| Sandu T, Iftimie RI. (2010) Bandgaps and band bowing in semiconductor alloys Solid State Communications. 150: 888-892 |