Search Results - "Iftimie, Radu"

Ab initio Molecular Dynamics: Concepts, Recent Developments, and Future Trends by Iftimie, Radu, Minary, Peter, Tuckerman, Mark E., Berne, Bruce J.

“…The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed "on the fly" from…”
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Toward Understanding the Dissociation of Weak Acids in Water: 1. Using IR Spectroscopy to Identify Proton-Shared Hydrogen-Bonded Ion-Pair Intermediates by Thomas, Vibin, Iftimie, Radu

“…Cryogenic conditions favor the formation of ion-pair dissociation intermediates in amorphous mixtures of HF and H2O, making possible their characterization by…”
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Bandgaps and band bowing in semiconductor alloys by Sandu, Titus, Iftimie, Radu I.

“…The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling…”
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Spectral Signatures and Molecular Origin of Acid Dissociation Intermediates by Iftimie, Radu, Thomas, Vibin, Plessis, Sylvain, Marchand, Patrick, Ayotte, Patrick

“…The existence of a broad, mid-infrared absorption ranging from 1000 to 3000 cm−1 is usually interpreted as a signature for the existence of protonated water…”
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The Molecular Origin of the "Continuous" Infrared Absorption in Aqueous Solutions of Acids: A Computational Approach by Iftimie, Radu, Tuckerman, Mark E.

“…The origin of the continuum region ($\tilde \nu $=1000–3000 cm−1) in the IR absorption spectra of solutions of strong acids is well understood, but in weak…”
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Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions by Truchon, Jean-François, Nicholl's, Anthony, Grant, J. Andrew, Iftimie, Radu I, Roux, Benoît, Bayly, Christopher I

“…Recently, the vacuum-phase molecular polarizability tensor of various molecules has been accurately modeled (Truchon et al., J Chem Theory Comput 2008, 4,…”
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Integrated Continuum Dielectric Approaches To Treat Molecular Polarizability and the Condensed Phase: Refractive Index and Implicit Solvation by Truchon, Jean-François, Nicholls, Anthony, Roux, Benoît, Iftimie, Radu I, Bayly, Christopher I

“…The idea of using a dielectric continuum inside a molecule to accurately model molecular polarizability is extended to include a larger spectrum of bioorganic…”
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Accurate Molecular Polarizabilities Based on Continuum Electrostatics by Truchon, Jean-François, Nicholls, Anthony, Iftimie, Radu I, Roux, Benoît, Bayly, Christopher I

“…A novel approach for representing the intramolecular polarizability as a continuum dielectric is introduced to account for molecular electronic polarization…”
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Electrochemically Triggered Dynamics within a Hybrid Metal–Organic Electrocatalyst by Heidary, Nina, Morency, Mathieu, Chartrand, Daniel, Ly, Khoa H, Iftimie, Radu, Kornienko, Nikolay

“…A wide array of systems, ranging from enzymes to synthetic catalysts, exert adaptive motifs to maximize their functionality. In a related manner, select…”
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Computational Insight into Cu-Catalyzed C sp -S Coupling to Form a Macrocyclic Alkynyl Sulfide by Morency, Mathieu, Iftimie, Radu, Collins, Shawn K

“…Copper-catalyzed C -S cross-coupling is known to form rare macrocyclic alkynyl sulfides. Computational studies now suggest a mechanism for the reaction…”
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Computational Insight into Cu-Catalyzed Csp–S Coupling to Form a Macrocyclic Alkynyl Sulfide by Morency, Mathieu, Iftimie, Radu, Collins, Shawn K

“…Copper-catalyzed Csp–S cross-coupling is known to form rare macrocyclic alkynyl sulfides. Computational studies now suggest a mechanism for the reaction…”
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Predicting pK a Values of Quinols and Related Aromatic Compounds with Multiple OH Groups by Morency, Mathieu, Néron, Sébastien, Iftimie, Radu, Wuest, James D

“…Quinonoid compounds play central roles as redox-active agents in photosynthesis and respiration and are also promising replacements for inorganic materials…”
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Predicting p K a Values of Quinols and Related Aromatic Compounds with Multiple OH Groups by Morency, Mathieu, Néron, Sébastien, Iftimie, Radu, Wuest, James D

“…Quinonoid compounds play central roles as redox-active agents in photosynthesis and respiration and are also promising replacements for inorganic materials…”
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Refreshing the Legacy of Rudolf Nietzki: Benzene-1,2,4,5-tetramine and Related Compounds by Sosoe, Johann O. E., Malveau, Cédric, Maris, Thierry, Iftimie, Radu, Wuest, James D.

“…Like hydroquinones and quinones, aromatic compounds with multiple NH2 groups and the corresponding quinonediimines have the potential to serve as components of…”
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Diphenoquinhydrones and Related Hydrogen-Bonded Charge-Transfer Complexes by Néron, Sébastien, Morency, Mathieu, Malveau, Cédric, Maris, Thierry, Iftimie, Radu, Wuest, James D.

“…Benzoquinone and hydroquinone cocrystallize to form quinhydrone, a 1:1 complex with a characteristic structure in which the components are positioned by…”
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Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations by Maurer, Patrick, Iftimie, Radu

“…We introduce a novel approach to compute dissociation free energy and entropy values in simulations that employ a density functional theory description of the…”
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Diphenoquinones Redux by Néron, Sébastien, Morency, Mathieu, Chen, Liguo, Maris, Thierry, Rochefort, Dominic, Iftimie, Radu, Wuest, James D.

“…Benzoquinones can undergo reversible reductions and are attractive candidates for use as active materials in green carbon-based batteries. Related compounds of…”
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Donor–Bridge–Acceptor Proton Transfer in Aqueous Solution by Rivard, Ugo, Thomas, Vibin, Bruhacs, Andrew, Siwick, Bradley, Iftimie, Radu

“…We use ab initio molecular dynamics to study proton transfer in a donor–bridge–acceptor system in which the bridge is a single water molecule and the entire…”
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Predicting pKa Values of Quinols and Related Aromatic Compounds with Multiple OH Groups by Morency, Mathieu, Néron, Sébastien, Iftimie, Radu, Wuest, James D

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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 by Maurer, Patrick, Thomas, Vibin, Iftimie, Radu

“…We investigate the role played by the coordination state of pre-existing water wires during the dissociation of moderately strong acids by means of…”
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