Výsledky vyhledávání - "Michael J. Lecours"

Toward Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals

Autor: Marcel Nooijen, Ondřej Demel, Richard Habrovský, Michael J. Lecours

Publikováno v: The Journal of chemical physics. 155(15)

We report the development of a new Laplace MP2 (second-order Moller–Plesset) implementation using a range separated Coulomb potential, partitioned into short- and long-range parts. The implementation heavily relies on the use of sparse matrix algeb

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cc6da103d1c683d6912dc3e4dffb9242
https://pubmed.ncbi.nlm.nih.gov/34686052

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Infrared-Driven Charge-Transfer in Transition Metal-Containing B12X122– (X = H, F) Clusters

Autor: Patrick J. J. Carr, Rick A. Marta, W. Scott Hopkins, Michael J. Lecours, Isaac J. S. De Vlugt, Eric Fillion, Ahdia Anwar, Vincent Steinmetz

Publikováno v: The Journal of Physical Chemistry A. 122:7051-7061

Density functional theory (DFT) calculations and infrared multiple photon dissociation (IRMPD) spectroscopy are employed to probe [TM·(B12H12)]− and [TM·(B12H12)2]2– clusters [TM = Ag(I), Cu(I), Co(II), Ni(II), Zn(II), Cd(II)]. A comparison is

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8f0db834cc4e953833e4d453701dc646
https://doi.org/10.1021/acs.jpca.8b05750

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What stoichiometries determined by mass spectrometry reveal about the ligand binding mode to G-quadruplex nucleic acids

Autor: Michael J. Lecours, W. Scott Hopkins, Valérie Gabelica, Adrien Marchand, Ahdia Anwar, Corinne Guetta

Publikováno v: Biochimica et Biophysica Acta (BBA)-General Subjects
Biochimica et Biophysica Acta (BBA)-General Subjects, 2017, ⟨10.1016/j.bbagen.2017.01.010⟩
Biochimica et Biophysica Acta (BBA)-General Subjects, Elsevier, 2017, ⟨10.1016/j.bbagen.2017.01.010⟩

International audience; G-quadruplexes (G4s) have become important drug targets to regulate gene expression and telomere maintenance. Many studies on G4 ligand binding focus on determining the ligand binding affinities and selectivities. Ligands, how

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0c16b6553cf1088a460bdeb4a338475
https://doi.org/10.1016/j.bbagen.2017.01.010

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Preferential Ion Microsolvation in Mixed-Modifier Environments Observed Using Differential Mobility Spectrometry

Autor: Neville J. A. Coughlan, Chang Liu, J. Larry Campbell, W. Scott Hopkins, Michael J. Lecours

Publikováno v: Journal of the American Society for Mass Spectrometry. 30(11)

The preferential solvation behavior for eight different derivatives of protonated quinoline was measured in a tandem differential mobility spectrometer mass spectrometer (DMS-MS). Ion-solvent cluster formation was induced in the DMS by the addition o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97d116cf919f12e8dff433ca092361c3
https://pubmed.ncbi.nlm.nih.gov/31529402

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Interaction of B12F122– with All-cis 1,2,3,4,5,6 Hexafluorocyclohexane in the Gas Phase

Autor: David O'Hagan, W. Scott Hopkins, Rick A. Marta, Terrance B. McMahon, Neil S. Keddie, Vincent Steinmetz, Eric Fillion, Michael J. Lecours

Publikováno v: The Journal of Physical Chemistry Letters. 8:109-113

Clusters of all-cis 1,2,3,4,5,6-hexafluorocyclohexane and the dodecafluorododecaboron dianion, [C6F6H6]n[B12F12]2– (n = 0–4), are investigated in a combined experimental and computational study. DFT calculations and IRMPD spectra in the region of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::50827d8be5174ca1e1a3da55e4994740
https://doi.org/10.1021/acs.jpclett.6b02629

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The structures of proton-bound dimers of glycine with phenylalanine and pentafluorophenylalanine

Autor: Vincent Steinmetz, W. Scott Hopkins, Weiqiang Fu, Michael J. Lecours, Eric Fillion, Jeffrey Xiong, Rick A. Marta, Terry B. McMahon, Patrick J. J. Carr

Publikováno v: Journal of Molecular Spectroscopy. 330:194-199

Infrared multiple photon dissociation spectra of the proton-bound heterodimers of phenylalanine/glycine (Phe·H + ·Gly) and pentafluorophenylalanine/glycine (F 5 -Phe·H + ·Gly) have been acquired in the 975–1975 cm −1 region. Exhaustive basin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::00acd33de89755ea56b8d5f2292136b7
https://doi.org/10.1016/j.jms.2016.07.004

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Infrared-Driven Charge-Transfer in Transition Metal-Containing B

Autor: Isaac J S, De Vlugt, Michael J, Lecours, Patrick J J, Carr, Ahdia, Anwar, Rick A, Marta, Eric, Fillion, Vincent, Steinmetz, W Scott, Hopkins

Publikováno v: The journal of physical chemistry. A. 122(35)

Density functional theory (DFT) calculations and infrared multiple photon dissociation (IRMPD) spectroscopy are employed to probe [TM·(B

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::71a5421bc96e1d2e817573b4ca9248e6
https://pubmed.ncbi.nlm.nih.gov/30109924

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Mode-Selective Laser Control of Palladium Catalyst Decomposition

Autor: Michael J. Burt, W. Scott Hopkins, Vincent Steinmetz, Rick A. Marta, Michael J. Lecours, Eric Fillion, Patrick J. J. Carr

Publikováno v: The journal of physical chemistry letters. 9(1)

It is generally assumed that molecules behave ergodically during chemical reactions, that is, reactivities depend only on the total energy content and not on the initial state of the molecule. While there are a few examples of nonergodic behavior in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::badbd5d082f8cc3cc076fd62942c8b89
https://pubmed.ncbi.nlm.nih.gov/29244504

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