Zobrazeno 1 - 10
of 14
pro vyhledávání: '"William A. Lester"'
Publikováno v:
The Journal of Physical Chemistry A. 120:3602-3612
Acrolein is an important unsaturated hydrocarbon, containing both C═O and C═C bonds, and responsible for atmospheric pollution. A recent study of major reactions of CH with acrolein has been supplemented with computations of other reactions of th
Publikováno v:
The Journal of Physical Chemistry A. 115:14184-14190
The energetics and kinetics of the thermal decomposition of pentacene oxyradicals were studied using a combination of ab initio electronic structure theory and energy-transfer master equation modeling. The rate coefficients of pentacene oxyradical de
Autor:
Hyung Min Cho, William A. Lester
Publikováno v:
The Journal of Physical Chemistry Letters. 1:3376-3379
We present an explicit solvent model for quantum Monte Carlo (QMC) based on a hybrid quantum mechanics/molecular mechanics approach. An effective coupling Hamiltonian that combines QMC and a molecu...
Autor:
William A. Lester, Jinhua Wang, Russell Whitesides, Neil L. Robertson, Jarrod R. McClean, Xiaoqing You, Dmitry Yu. Zubarev, Dominik Domin, Michael Frenklach
Publikováno v:
The Journal of Physical Chemistry C. 114:5429-5437
A series of pentacene oxyradicals is studied as a model of an oxidized graphene edge. The relative stability of the oxyradical species formed is rationalized on the basis of the concept of local aromaticity. It is found that qualitative and quantitat
Publikováno v:
The Journal of Physical Chemistry A. 112:2065-2068
A new diffusion Monte Carlo study is performed on the isomers of C{sub 4}H{sub 3} and C{sub 4}H{sub 5} emulating the methodology of a previous study [Int. J. Chem. Kinetics 33, 808 (2001)]. Using the same trial wave function form of the previous stud
Autor:
Romelia Salomon-Ferrer, Michael Frenklach, William A. Lester, Russell Whitesides, Dominik Domin
Publikováno v:
The Journal of Physical Chemistry A. 112:2125-2130
Reaction pathways are presented for hydrogen-mediated isomerization of a five- and six-member carbon ring complex on the zigzag edge of a graphene layer. A new reaction sequence that reverses the orientation of the ring complex, or "flips" it, was id
Publikováno v:
The Journal of Physical Chemistry A. 112:2082-2087
Heats of formation of the lowest triplet state of ethylene and the ground triplet state of ethylidene have been predicted by high level electronic structure calculations. Total atomization energies obtained from coupled-cluster CCSD(T) energies extra
Publikováno v:
The Journal of Physical Chemistry A. 106:11380-11393
A comparative study of the interaction of M (M = Sc, Cu) atoms with small Sin (n = 1−6) clusters is performed by means of a hybrid density functional technique (B3LYP) in conjunction with a 6-311+G...
Publikováno v:
Journal of the American Chemical Society. 122:705-711
The authors investigate reaction paths for the formation of ground-state 2-cyclopentenone and 3-cyclopentenone arising from the electrophilic addition of O({sup 3}P) to a double bond of cyclopentadiene. Calculations show that one possible mechanism f
Autor:
William A. Lester
Publikováno v:
The Journal of Physical Chemistry A. 112:1967-1969