| 1 |
Substituent Effects on Dynamics at Conical Intersections: Cycloheptatrienes
Schalk O, Boguslavskiy AE, Schuurman MS, Brogaard RY, Unterreiner AN, Wrona-Piotrowicz A, Werstiuk NH, Stolow A
Journal of Physical Chemistry A, 117(40), 10239, 2013 |
| 2 |
Effects of Cu Ions and Explicit Water Molecules on the Copper Binding Domain of Amyloid Precursor Protein APP(131-189): A Molecular Dynamics Study
Wang Q, Werstiuk NH, Kramer JR, Bell RA
Journal of Physical Chemistry B, 115(29), 9224, 2011 |
| 3 |
QTAIM Study on the Degenerate Cope Rearrangements of 1,5-Hexadiene and Semibullvalene
Brown EC, Bader RFW, Werstiuk NH
Journal of Physical Chemistry A, 113(13), 3254, 2009 |
| 4 |
Correlation effects in EOM-CCSD for the excited states: Evaluated by AIM localization index (LI) and delocalization index (DI)
Wang YG, Wiberg KB, Werstiuk NH
Journal of Physical Chemistry A, 111(18), 3592, 2007 |
| 5 |
Displacement of Cu(II) by Ag(I) in solvated metal sulfides. A DFT and AIM computational study
Kramer JR, Werstiuk NH, Ni B
Journal of Physical Chemistry A, 110(1), 273, 2006 |
| 6 |
Protonolysis of the Hg-C bond of chloromethylmercury and dimethylmercury. A DFT and QTAIM study
Ni B, Kramer JR, Bell RA, Werstiuk NH
Journal of Physical Chemistry A, 110(30), 9451, 2006 |
| 7 |
Density functional theory and QT atoms-in-molecules study on the hydration of Cu(I) and Ag(I) ions and sulfides
Ni B, Kramer JR, Werstiuk NH
Journal of Physical Chemistry A, 109(8), 1548, 2005 |
| 8 |
Atoms in molecules computational study on the molecular structure of (Cu2S)n clusters
Ni B, Kramer JR, Werstiuk NH
Journal of Physical Chemistry A, 107(16), 2890, 2003 |
| 9 |
An ab initio and AIM study on the molecular structure and stability of small Cu(x)Sy(-) clusters
Ni B, Kramer JR, Werstiuk NH
Journal of Physical Chemistry A, 107(42), 8949, 2003 |
| 10 |
Creating three pentacoordinated carbons in a six-membered ring. An atoms-in-molecules and electron-localization function study on the trishomocyclopropenyl cation and phosphorus, sulfur, arsenic, and selenium analogues
Werstiuk NH, Wang YG
Journal of Physical Chemistry A, 107(44), 9434, 2003 |
