Iftimie R - Search Results

1

The molecular origin of the "continuous" infrared absorption in aqueous solutions of acids: a computational approach.

Iftimie R, Tuckerman ME. Iftimie R, et al. Angew Chem Int Ed Engl. 2006 Feb 6;45(7):1144-7. doi: 10.1002/anie.200502259. Angew Chem Int Ed Engl. 2006. PMID: 16389602 No abstract available.

2

On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics.

Iftimie R, Thomas JW, Tuckerman ME. Iftimie R, et al. J Chem Phys. 2004 Feb 1;120(5):2169-81. doi: 10.1063/1.1636697. J Chem Phys. 2004. PMID: 15268355

3

Ab initio molecular dynamics: concepts, recent developments, and future trends.

Iftimie R, Minary P, Tuckerman ME. Iftimie R, et al. Proc Natl Acad Sci U S A. 2005 May 10;102(19):6654-9. doi: 10.1073/pnas.0500193102. Epub 2005 May 3. Proc Natl Acad Sci U S A. 2005. PMID: 15870204 Free PMC article.

4

Decomposing total IR spectra of aqueous systems into solute and solvent contributions: a computational approach using maximally localized Wannier orbitals.

Iftimie R, Tuckerman ME. Iftimie R, et al. J Chem Phys. 2005 Jun 1;122(21):214508. doi: 10.1063/1.1908950. J Chem Phys. 2005. PMID: 15974755

5

Spectral signatures and molecular origin of acid dissociation intermediates.

Iftimie R, Thomas V, Plessis S, Marchand P, Ayotte P. Iftimie R, et al. J Am Chem Soc. 2008 May 7;130(18):5901-7. doi: 10.1021/ja077846o. Epub 2008 Apr 3. J Am Chem Soc. 2008. PMID: 18386892

6

Molecular polarizabilities in aqueous proton transfer reactions.

Buin A, Iftimie R. Buin A, et al. Among authors: iftimie r. J Chem Phys. 2009 Dec 21;131(23):234507. doi: 10.1063/1.3275963. J Chem Phys. 2009. PMID: 20025335

7

Toward understanding the dissociation of weak acids in water: 1. Using ir spectroscopy to identify proton-shared hydrogen-bonded ion-pair intermediates.

Thomas V, Iftimie R. Thomas V, et al. Among authors: iftimie r. J Phys Chem B. 2009 Apr 2;113(13):4152-60. doi: 10.1021/jp807378x. J Phys Chem B. 2009. PMID: 19425221

8

A computational study of ultrafast acid dissociation and acid-base neutralization reactions. I. The model.

Maurer P, Thomas V, Rivard U, Iftimie R. Maurer P, et al. Among authors: iftimie r. J Chem Phys. 2010 Jul 28;133(4):044108. doi: 10.1063/1.3461162. J Chem Phys. 2010. PMID: 20687634

We employ our recently proposed dipole-field/quantum mechanics (QM) treatment [P. Maurer and R. Iftimie, J. Chem. Phys. 132, 074112 (2010)] of the proton donor and acceptor molecules. ...

We employ our recently proposed dipole-field/quantum mechanics (QM) treatment [P. Maurer and R. Iftimie, J. Chem. Phys. 132, 0 …

9

Isomerization of a peptidic fragment studied theoretically in vacuum and in explicit water solvent at finite temperature.

Mantz YA, Gerard H, Iftimie R, Martyna GJ. Mantz YA, et al. Among authors: iftimie r. J Am Chem Soc. 2004 Apr 7;126(13):4080-1. doi: 10.1021/ja030512o. J Am Chem Soc. 2004. PMID: 15053577

10

Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.

Maurer P, Iftimie R. Maurer P, et al. Among authors: iftimie r. J Chem Phys. 2010 Feb 21;132(7):074112. doi: 10.1063/1.3317398. J Chem Phys. 2010. PMID: 20170220

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