| 1 |
First-principles investigation of the coupling-induced dissociation of methane and its transformation to ethane and ethylene
Varghese JJ, Saravanan B, Vach H, Peslherbe GH, Mushrif SH
Chemical Physics Letters, 708, 21, 2018 |
| 2 |
Can two H-2 molecules be inserted into C-60 - an accurate first -principles exploration of structural, energetic and vibrational properties of the 2H(2)@C-60 complex
Dolgonos GA, Peslherbe GH
Chemical Physics Letters, 663, 104, 2016 |
| 3 |
Computational investigation of the hydration of alkyl diammonium cations in water clusters
Jahangiri S, Legris-Falardeau V, Peslherbe GH
Chemical Physics Letters, 621, 85, 2015 |
| 4 |
Effects of Cholesterol on the Thermodynamics and Kinetics of Passive Transport of Water through Lipid Membranes
Issack BB, Peslherbe GH
Journal of Physical Chemistry B, 119(29), 9391, 2015 |
| 5 |
Relaxation Pathways of Photoexcited Iodide-Methanol Clusters: A Computational Investigation
Mak CC, Peslherbe GH
Journal of Physical Chemistry A, 118(25), 4494, 2014 |
| 6 |
Density Functional Theory versus Complete Active Space Self-Consistent Field Investigation of the Half-Metallic Character of Graphite-Like and Amorphous Carbon Nanoparticles
Khavryuchenko OV, Khavryuchenko VD, Peslherbe GH
Journal of Physical Chemistry A, 118(34), 7052, 2014 |
| 7 |
Computational Investigation of the Hydration of Alkyl Diammonium Chlorides and Their Effect on THF/Water Phase Separation
Jahangiri S, Mercer SM, Jessop PG, Peslherbe GH
Journal of Physical Chemistry B, 117(26), 8010, 2013 |
| 8 |
Effective Simulations of Gas Diffusion Through Kinetically Accessible Tunnels in Multisubunit Proteins: O-2 Pathways and Escape Routes in T-state Deoxyhemoglobin
Shadrina MS, English AM, Peslherbe GH
Journal of the American Chemical Society, 134(27), 11177, 2012 |
| 9 |
Conventional and density-fitting local Moller-Plesset theory calculations of C-60 and its endohedral H-2@C-60 and 2H(2)@C-60 complexes
Dolgonos GA, Peslherbe GH
Chemical Physics Letters, 513(4-6), 236, 2011 |
| 10 |
A density-functional theory investigation of the electronic structure of the active carbon graphite-like and amorphous domains
Khavryuchenko OV, Khavryuchenko VD, Lisnyak VV, Peslherbe GH
Chemical Physics Letters, 513(4-6), 261, 2011 |
