Results 211 to 220 of about 1,391,504 (276)

Random-Effects Substitution Models for Phylogenetics via Scalable Gradient Approximations. [PDF]

Syst Biol
Magee AF, Holbrook AJ, Pekar JE, Caviedes-Solis IW, Matsen Iv FA, Baele G, Wertheim JO, Ji X, Lemey P, Suchard MA.   +9 more
europepmc   +1 more source

Insertions and Deletions: Computational Methods, Evolutionary Dynamics, and Biological Applications. [PDF]

Mol Biol Evol
Redelings BD, Holmes I, Lunter G, Pupko T, Anisimova M.   +4 more
europepmc   +1 more source

From Linear Geometry to Nonlinear and Information-Geometric Settings in Test Theory: Bregman Projections as a Unifying Framework. [PDF]

Educ Psychol Meas
Zumbo BD.
europepmc   +1 more source

Substitution-Induced Mechanistic Switching in S_NAr-Warheads for Cysteine Proteases. [PDF]

Molecules
Zimmer C, Brauer J, Ferenc D, Meyr J, Müller P, Räder HJ, Engels B, Opatz T, Schirmeister T.   +8 more
europepmc   +1 more source

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Electron affinities of substituted nitrobenzenes

Canadian Journal of Chemistry, 1989
The electron affinities of 14 substituted nitrobenzenes including nitrobiphenyls were determined by measurement of electron transfer equilibria [1] in the gas phase with a pulsed high pressure mass spectrometer: A− + B = A + B− [1]. These data, when combined with previous determinations from this laboratory, lead to electron affinities for 35 ...
S. Chowdhury, H. Kishi, G. W. Dillow, P. Kebarle   +3 more
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Proton affinities of substituted methylamines

Journal of Molecular Structure: THEOCHEM, 1989
Abstract Molecular orbital calculations at the ab initio STO-3G, 3-21G, 6-31G and 6-31G∗ (5D) bases have been performed for the relative proton affinities of an extended series of substituted methylamines, XCH2NH2. The minimal basis STO-3G calculations give closest agreement with experiment averaged over all substituents for which comparisons are ...
Tony Silvestro, Ronald D. Topsom, Charles W. Bock, Robert W. Taft   +3 more
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Proton affinities of substituted cyanides

Journal of Molecular Structure: THEOCHEM, 1986
Abstract Molecular orbital calculations at the ab initio STO-3G, 3–21G, 4–31G, and 6–31G* bases have been made for the relative proton affinities of an extended series of substituted cyanides, XCN. It is shown that geometry optimization at the 3–21G level is adequate and that 3–21G//3–21G calculations give very similar results to those obtained at ...
Stephen Marriott, Ronald D. Topsom, Carlito B. Lebrilla, Ilmar Koppel, Masaaki Mishima, Robert W. Taft   +5 more
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Vertical electron affinities in substituted trimethylsilanes

Journal of Organometallic Chemistry, 1997
Abstract The gas-phase negative electron affinities obtained by means of electron transmission spectroscopy (ETS) in the series (CH3)3SiX (with X = I, Br, Cl, Si(CH3)3, SCH3, OCH3, N(CH3)2, CH3) are compared. The electron-acceptor properties of these compounds increase when the substituent contains third-row (or heavier) elements.
MODELLI A, SCAGNOLARI F, DISTEFANO, Giuseppe, DAL COLLE, Maurizio   +3 more
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Electron affinities of cyano-substituted ethylenes

Molecular Physics, 2001
Electron affinities of ethylene and six cyano-substituted ethylenes (cyanoethylene, 1, 1-dicyanoethylene, cis-1, 2-dicyanoethylene, trans-1, 2-dicyanothylene, tricyanoethylene, and tetracyanoethylene) were determined using six different density functional or hybrid Hartree-Fock/density functional methods. Equilibrium geometries and harmonic vibrational
NICOLE R. BRINKMANN, JONATHAN C. RIENSTRA-KIRACOFE, HENRY F. SCHAEFER   +2 more
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Electrophile Affinity: A Reactivity Measure for Aromatic Substitution

Journal of the American Chemical Society, 2009
The reactivity and regioselectivity of the electrophilic chlorination, nitration, and alkylation of benzene derivatives were rationalized by comparing literature data for the partial rate factors (ln f) for these S(E)Ar processes with theoretical reactivity parameters.
Gergana, Koleva, Boris, Galabov, Judy I, Wu, Henry F, Schaefer, Paul von R, Schleyer   +4 more
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