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1

Design, synthesis, and solution behaviour of small polyamines as switchable water additives

Mercer, Sean M., Robert, Tobias, Dixon, Daniel V., Chen, Chien-Shun, Ghoshouni, Zahra, Harjani, Jitendra R., Jahangiri, Soran, Peslherbe, Gilles H., Jessop, Philip G.

Journal:

Green Chemistry

Year:

2012

Language:

english

File:

PDF, 427 KB

english, 2012

2

Conformational Analysis of 18-Azacrown-6 and Its Bonding with Late First Transition Series Divalent Metals: Insight from DFT Combined with NPA and QTAIM Analyses

Varadwaj, Pradeep R., Varadwaj, Arpita, Peslherbe, Gilles H., Marques, Helder M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.08 MB

english, 2011

3

High Performance Computing Symposium 2011

Talon, Suzanne, Mousseau, Normand, Peslherbe, Gilles, Bertrand, François, Gauthier, Pierre, Kadem, Lyes, Moitessier, Nicolas, Rouleau, Guy, Wittig, Rod

Journal:

Journal of Physics Conference Series

Year:

2012

Language:

english

File:

PDF, 1.30 MB

english, 2012

4

ChemInform Abstract: Accurate Phase Space Theory and Molecular Dynamics Calculations of Aluminum Cluster Dissociation

Gilles H. Peslherbe, William L. Hase

Journal:

Year:

2000

File:

PDF, 25 KB

2000

5

A theoretical study of trivalent lanthanide ion microsolvation in water clusters from first principles

Sean R. Hughes, Tao-Nhân Nguyen, John A. Capobianco, Gilles H. Peslherbe

Journal:

International Journal of Mass Spectrometry

Year:

2005

Language:

english

File:

PDF, 282 KB

english, 2005

6

A computational study of the C2 fragmentation energy of C80

Grygoriy A. Dolgonos, Gilles H. Peslherbe

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 312 KB

english, 2004

7

On the multireference character of S-nitrosothiols: A theoretical study of HSNO

Qadir K. Timerghazin, Ann M. English, Gilles H. Peslherbe

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 427 KB

english, 2008

8

First-principles calculations of the palladium(II) acetylacetonate crystal structure

Samir H. Mushrif, Alejandro D. Rey, Gilles H. Peslherbe

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 408 KB

english, 2008

9

Direct versus complex-mediated processes for Si+(2P)+H2 reactive scattering

Holger Vach, Nihed Chaâbane, Gilles H Peslherbe

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 249 KB

english, 2002

10

Theoretical investigation of charge transfer to solvent in photoexcited iodide–acetonitrile clusters

Qadir K Timerghazin, Gilles H Peslherbe

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

11

On the transition from surface to interior solvation in iodide–water clusters

Denise M. Koch, Gilles H. Peslherbe

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 305 KB

english, 2002

12

Rotational cooling and translational trapping during the thermal evaporation of free nitrogen clusters

Gregor Jundt, Holger Vach, Nihed Chaâbane, Quentin Brulin, Gilles H. Peslherbe

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 203 KB

english, 2003

13

Structure of NaI ion pairs in water clusters

Gilles H. Peslherbe, Branka M. Ladanyi, James T. Hynes

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 801 KB

english, 2000

14

Cage effects and rotational hindrance in the surface scattering of large (N2)n clusters

Nihed Chaâbane, Gregor Jundt, Holger Vach, Denise M Koch, Gilles H Peslherbe

Journal:

International Journal of Mass Spectrometry

Year:

2002

Language:

english

File:

PDF, 448 KB

english, 2002

15

Calculations of the C2fragmentation energies of higher fullerenes C80and C82

Grygoriy A. Dolgonos, Gilles H. Peslherbe

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 169 KB

english, 2007

16

The unimolecular C2 fragmentation of C82: a computational study

Grygoriy A. Dolgonos, Gilles H. Peslherbe

Journal:

International Journal of Mass Spectrometry

Year:

2005

Language:

english

File:

PDF, 245 KB

english, 2005

17

Ultraviolet Absorption Spectra of Substituted Phenols: A Computational Study

Lei Zhang, Gilles H. Peslherbe, Heidi M. Muchall

Journal:

Photochemistry and Photobiology

Year:

2006

Language:

english

File:

PDF, 896 KB

english, 2006

18

An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides

Pradeep R. Varadwaj, Arpita Varadwaj, Gilles H. Peslherbe

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.24 MB

english, 2012

19

A density-functional theory investigation of the electronic structure of the active carbon graphite-like and amorphous domains

Oleksiy V. Khavryuchenko, Volodymyr D. Khavryuchenko, Vladyslav V. Lisnyak, Gilles H. Peslherbe

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 867 KB

english, 2011

20

Conventional and density-fitting local Møller–Plesset theory calculations of C60 and its endohedral H2@C60 and 2H2@C60 complexes

Grygoriy A. Dolgonos, Gilles H. Peslherbe

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 233 KB

english, 2011

21

Complex dynamics during the reactive scattering of Si+ (2P) and H2

Nihed Chaâbane, Holger Vach, Gilles H. Peslherbe

Journal:

Journal of Non-Crystalline Solids

Year:

2002

Language:

english

File:

PDF, 102 KB

english, 2002

22

A computational study of the 1,3-dipolar cycloaddition reaction mechanism for nitrilimines

Mawhinney, Robert C, Muchall, Heidi M, Peslherbe, Gilles H

Journal:

Canadian Journal of Chemistry

Year:

2005

File:

PDF, 356 KB

2005

23

Quantum free-energy differences from nonequilibrium path integrals. I. Methods and numerical application

van Zon, Ramses, Hernández de la Peña, Lisandro, Peslherbe, Gilles H., Schofield, Jeremy

Journal:

Physical Review E

Year:

2008

Language:

english

File:

PDF, 223 KB

english, 2008

24

Quantum free-energy differences from nonequilibrium path integrals. II. Convergence properties for the harmonic oscillator

van Zon, Ramses, Hernández de la Peña, Lisandro, Peslherbe, Gilles H., Schofield, Jeremy

Journal:

Physical Review E

Year:

2008

Language:

english

File:

PDF, 265 KB

english, 2008

25

Effective Simulations of Gas Diffusion Through Kinetically Accessible Tunnels in Multisubunit Proteins: O 2 Pathways and Escape Routes in T-state Deoxyhemoglobin

Shadrina, Maria S., English, Ann M., Peslherbe, Gilles H.

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 1.60 MB

english, 2012

26

Trajectory Studies of SN2 Nucleophilic Substitution. 4. Intramolecular and Unimolecular Dynamics of the Cl----CH3Br and ClCH3---Br- Complexes

Wang, Haobin, Peslherbe, Gilles H., Hase, William L.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 1.04 MB

english, 1994

27

Free Energetics of NaI Contact and Solvent-Separated Ion Pairs in Water Clusters

Peslherbe, Gilles H., Ladanyi, Branka M., Hynes, James T.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 212 KB

english, 2000

28

A density-functional theory investigation of the structural and spin properties of (PO2)4(WO3)8 model bronzes

Oleksiy V. Khavryuchenko, Nataliya V. Stus, Gilles H. Peslherbe

Journal:

Solid State Communications

Year:

2012

Language:

english

File:

PDF, 428 KB

english, 2012

29

Substituent effects and the role of negative hyperconjugation in siloxycarbene rearrangements

Loncke, Paul G., Peslherbe, Gilles H.

Journal:

Organic & Biomolecular Chemistry

Year:

2005

Language:

english

File:

PDF, 448 KB

english, 2005

30

Photoinduced electron transfer and solvation dynamics in aqueous clusters: comparison of the photoexcited iodide-water pentamer and the water pentamer anion

Mak, Chun C., Timerghazin, Qadir K., Peslherbe, Gilles H.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 4.84 MB

english, 2012

31

A general measure of conjugation in biphenyls and their radical cations

Zhang, Lei, Peslherbe, Gilles H., Muchall, Heidi M.

Journal:

Canadian Journal of Chemistry

Year:

2010

Language:

english

File:

PDF, 554 KB

english, 2010

32

Towards understanding palladium doping of carbon supports: a first-principles molecular dynamics investigation

Mushrif, Samir H., Rey, Alejandro D., Peslherbe, Gilles H.

Journal:

Journal of Materials Chemistry

Year:

2010

Language:

english

File:

PDF, 313 KB

english, 2010

33

Non-nuclear attractor of electron density as a manifestation of the solvated electron

Timerghazin, Qadir K., Peslherbe, Gilles H.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.31 MB

english, 2007

34

Electronic Structure of the Acetonitrile and Acetonitrile Dimer Anions: A Topological Investigation †

Timerghazin, Qadir K., Peslherbe, Gilles H.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 351 KB

english, 2008

35

Substituent Effects in the Absorption Spectra of Phenol Radical Species: Origin of the Redshift Caused by 3,5-Dimethoxyl Substitution

Zhang, Lei, Muchall, Heidi M., Peslherbe, Gilles H.

Journal:

Photochemistry and Photobiology

Year:

2013

Language:

english

File:

PDF, 477 KB

english, 2013

36

Mechanisms of Intramolecular Rearrangements of Cyclic Siloxycarbenes

Loncke, Paul G., Peslherbe, Gilles H.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 857 KB

english, 2004

37

Computational Investigation of the Hydration of Alkyl Diammonium Chlorides and Their Effect on THF/Water Phase Separation

Jahangiri, Soran, Mercer, Sean M., Jessop, Philip G., Peslherbe, Gilles H.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 2.25 MB

english, 2013

38

Ab Initio Studies of the Glyoxal Unimolecular Dissociation Pathways †

Koch, Denise M., Khieu, Nam Huan, Peslherbe, Gilles H.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 76 KB

english, 2001

39

Parameterization of Halogens for the Density-Functional Tight-Binding Description of Halide Hydration

Jahangiri, Soran, Dolgonos, Grygoriy, Frauenheim, Thomas, Peslherbe, Gilles H.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.08 MB

english, 2013

40

Energetics and dynamics of hydrogen adsorption, desorption and migration on a carbon-supported palladium cluster

Mushrif, Samir H., Rey, Alejandro D., Peslherbe, Gilles H.

Journal:

Journal of Materials Chemistry

Year:

2010

Language:

english

File:

PDF, 377 KB

english, 2010

41

Structure and stability of HSNO, the simplest S-nitrosothiol

Timerghazin, Qadir K., Peslherbe, Gilles H., English, Ann M.

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 552 KB

english, 2008

42

Resonance Description of S -Nitrosothiols: Insights into Reactivity

Timerghazin, Qadir K., Peslherbe, Gilles H., English, Ann M.

Journal:

Organic Letters

Year:

2007

Language:

english

File:

PDF, 95 KB

english, 2007

43

Trajectory Studies of S N 2 Nucleophilic Substitution. 5. Semiempirical Direct Dynamics of Cl - - - -CH 3 Br Unimolecular Decomposition

Peslherbe, Gilles H., Wang, Haobin, Hase, William L.

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 187 KB

english, 1996

44

Direct Dynamics Simulation of the Lifetime of Trimethylene

Doubleday,, Charles, Bolton, Kim, Peslherbe, Gilles H., Hase, William L.

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 244 KB

english, 1996

45

Bioactivation of Nitroglycerin by Glyceraldehyde 3Phosphate Dehydrogenase (GAPDH)

Parmar, Vinod, Ouellet, Marc, Peslherbe, Gilles H, English, Ann M

Journal:

Free Radical Biology and Medicine

Year:

2012

Language:

english

File:

PDF, 206 KB

english, 2012

46

Product Energy and Angular Momentum Partitioning in the Unimolecular Dissociation Of Aluminum Clusters †

Peslherbe, Gilles H., Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 105 KB

english, 2000

47

Photoexcitation and Charge-Transfer-to-Solvent Relaxation Dynamics of the I – (CH 3 CN) Complex

Mak, Chun C., Timerghazin, Qadir K., Peslherbe, Gilles H.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

48

Microsolvation of the Sodium and Iodide Ions and Their Ion Pair in Acetonitrile Clusters: A Theoretical Study †

Nguyen, Tao-Nhân V., Hughes, Sean R., Peslherbe, Gilles H.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 406 KB

english, 2008

49

Linear Free Energy of Activation Relationship for Barrierless Association Reactions

de Sainte Claire, Pascal, Peslherbe, Gilles H., Wang, Haobin, Hase, William L.

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 138 KB

english, 1997

50

Characterizing Nitrilimines with Nuclear Magnetic Resonance Spectroscopy. A Theoretical Study †

Mawhinney, Robert C., Peslherbe, Gilles H., Muchall, Heidi M.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 99 KB

english, 2008

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