publication venue for
- Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification.. 26:205. 2020
- Sigma-holes from iso-molecular electrostatic potential surfaces.. 25:160. 2019
- Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics.. 24:290. 2018
- DFT study of nano zinc/copper voltaic cells.. 24:103. 2018
- Molecular dynamics simulations of the first charge of a Li-ion-Si-anode nanobattery.. 23:120. 2017
- Explaining the singlet complexes detected for the reaction Zr(3F)+CH3CH3 through a non-spin flip scheme.. 24:12. 2017
- The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions.. 22:30-9. 2016
- Addition of ethylene to a -conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation.. 21:107. 2015
- Density functional theory and molecular dynamics study of the uranyl ion (UO).. 20:2150. 2014
- Steered molecular dynamics identifies critical residues of the Nodamura virus B2 suppressor of RNAi.. 20:2092. 2014
- Coupling of mechanical and electronic properties of carbon nanotubes.. 19:5237-5244. 2013
- Effects of trimethylaluminium and tetrakis(ethylmethylamino) hafnium in the early stages of the atomic-layer-deposition of aluminum oxide and hafnium oxide on hydroxylated GaN nanoclusters.. 19:4419-4432. 2013
- Degradation of polyvinyl alcohol under mechanothermal stretching.. 19:3245-3253. 2013
- Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs.. 19:2797-2810. 2013
- Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory.. 19:2773-2778. 2013
- Structure and energetics of small iron clusters.. 18:4043-4052. 2012
- Self-assembly of DNA on a gapped carbon nanotube.. 18:3291-3300. 2012
- Harmonic force field for nitro compounds.. 18:2805-2811. 2012
- Molecular electrostatic potentials of DNA base-base pairing and mispairing.. 18:91-101. 2012
- Light activation of the isomerization and deprotonation of the protonated Schiff base retinal.. 17:2539-2547. 2011
- A reexamination of the propensities of amino acids towards a particular secondary structure: classification of amino acids based on their chemical structure.. 14:769-775. 2008
- Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development.. 13:595-600. 2007