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Showing results 1 to 8 of 8
Title
Author(s)
Issue Date
Ab initio computational study of environmentally harmful gasoline additives: Methyl tert-butyl ether and analogues
Journal:
Journal of Physical Chemistry A
Gregerson, Laura N.
Siegel, Jay S.
Baldridge, Kim K.
2000
Alternative Approach to Chemical Accuracy: A Neural Networks-Based First-Principles Method for Heat of Formation of Molecules Made of H, C, N, O, F, S, and Cl
Journal:
Journal of Physical Chemistry A
Sun, J
WU, J
Song, T
Hu, LH
Shan, K
Chen, G
2014
Correlation of empirical δ(TMS) and absolute NMR chemical shifts predicted by ab initio computations
Journal:
Journal of Physical Chemistry A
Baldridge, Kim K.
Siegel, Jay S.
1999
Effect of temperature and pressure on the kinetics of the oxygen reduction reaction
Journal:
Journal of Physical Chemistry A
Tse, Edmund C.M.
Gewirth, Andrew A.
2015
Envelope-Flip Dynamics in CpCo(Diene) Complexes: An ab Initio Quantum Mechanical Study
Journal:
Journal of Physical Chemistry A
Baldridge, Kim K.
O'Connor, Joseph M.
Chen, Ming Chou
Siegel, Jay S.
1999
Free energy barrier for molecular motions in bistable [2]rotaxane molecular electronic devices
Journal:
Journal of Physical Chemistry A
Kim, Hyungjun
Goddard, William A.
Jang, Seung Soon
Dichtel, William R.
Heath, James R.
Fraser Stoddart, J.
2009
Ultrafast conformational dynamics of electron transfer in ExBox <sup>4+</sup>⊂Perylene
Journal:
Journal of Physical Chemistry A
Young, Ryan M.
Dyar, Scott M.
Barnes, Jonathan C.
Juríček, Michal
Stoddart, J. Fraser
Co, Dick T.
Wasielewski, Michael R.
2013
Visible Light-Driven Artificial Molecular Switch Actuated by Radical-Radical and Donor-Acceptor Interactions
Journal:
Journal of Physical Chemistry A
Sun, Junling
Wu, Yilei
Liu, Zhichang
Cao, Dennis
Wang, Yuping
Cheng, Chuyang
Chen, Dongyang
Wasielewski, Michael R.
Stoddart, J. Fraser
2015