Iftimie R - Search Results

1

TPDYs: strained macrocyclic diynes for bioconjugation processes.

D'Onofrio B, Cruché C, Hurdal KN, Hadjabdelhafid-Parisien A, Pelletier JN, Iftimie R, Davis RL, Collins SK. D'Onofrio B, et al. Among authors: iftimie r. Chem Commun (Camb). 2024 Dec 10. doi: 10.1039/d4cc05367b. Online ahead of print. Chem Commun (Camb). 2024. PMID: 39660419

2

Computational Insight into Cu-Catalyzed C_sp-S Coupling to Form a Macrocyclic Alkynyl Sulfide.

Morency M, Iftimie R, Collins SK. Morency M, et al. Among authors: iftimie r. J Org Chem. 2021 Apr 2;86(7):5120-5128. doi: 10.1021/acs.joc.0c03068. Epub 2021 Mar 17. J Org Chem. 2021. PMID: 33729782

3

Diphenoquinones Redux.

Néron S, Morency M, Chen L, Maris T, Rochefort D, Iftimie R, Wuest JD. Néron S, et al. Among authors: iftimie r. J Org Chem. 2022 Jun 17;87(12):7673-7695. doi: 10.1021/acs.joc.2c00260. Epub 2022 Jun 6. J Org Chem. 2022. PMID: 35667025

4

Refreshing the Legacy of Rudolf Nietzki: Benzene-1,2,4,5-tetramine and Related Compounds.

Sosoe JOE, Malveau C, Maris T, Iftimie R, Wuest JD. Sosoe JOE, et al. Among authors: iftimie r. J Org Chem. 2023 Dec 1;88(23):16302-16314. doi: 10.1021/acs.joc.3c01793. Epub 2023 Nov 13. J Org Chem. 2023. PMID: 37955666

5

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

6

Diphenoquinhydrones and Related Hydrogen-Bonded Charge-Transfer Complexes.

Néron S, Morency M, Malveau C, Maris T, Iftimie R, Wuest JD. Néron S, et al. Among authors: iftimie r. J Org Chem. 2022 Dec 2;87(23):15796-15805. doi: 10.1021/acs.joc.2c01805. Epub 2022 Nov 10. J Org Chem. 2022. PMID: 36354749

7

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

8

Predicting pK_a Values of Quinols and Related Aromatic Compounds with Multiple OH Groups.

Morency M, Néron S, Iftimie R, Wuest JD. Morency M, et al. Among authors: iftimie r. J Org Chem. 2021 Nov 5;86(21):14444-14460. doi: 10.1021/acs.joc.1c01279. Epub 2021 Oct 6. J Org Chem. 2021. PMID: 34613729

9

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 …

10

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.

Maurer P, Thomas V, Iftimie R. Maurer P, et al. Among authors: iftimie r. J Chem Phys. 2011 Mar 7;134(9):094505. doi: 10.1063/1.3554654. J Chem Phys. 2011. PMID: 21384983

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