ORCA
Online Research @ CardiffÂ
Browse by All Cardiff Authors
![[up]](/style/images/multi_up.png)
Up a levelNumber of items: 22.
| Sheppleman, John P., Smizaski, Gregory W., Curotto, E. and Mella, Massimo 2012. An analytical potential energy model for ammonia-H2 from first principle. Chemical Physics Letters 535 , pp. 49-55. 10.1016/j.cplett.2012.03.088 |
|
| Vigliotta, Giovanni, Mella, Massimo, Rega, Damiano and Izzo, Lorella 2012. Modulating antimicrobial activity by synthesis: dendritic copolymers based on nonquaternized 2-(dimethylamino)ethyl methacrylate by Cu-mediated ATRP. Biomacromolecules 13 (3) , pp. 833-841. 10.1021/bm2017349 |
|
|
| Mella, Massimo, Izzo, Lorella and Capacchione, Carmine 2011. Role of the Metal Center in the Ethylene Polymerization Promoted by Group 4 Complexes Supported by a Tetradentate [OSSO]-Type Bis(phenolato) Ligand. ACS Catalysis 1 (11) , pp. 1460-1468. 10.1021/cs200333z |
|
|
| Cargnoni, Fausto and Mella, Massimo 2011. Solubility of Metal Atoms in Helium Droplets: Exploring the Effect of the Well Depth Using the Coinage Metals Cu and Ag. Journal of Physical Chemistry A 115 (25) , pp. 7141-7152. 10.1021/jp112408d |
|
|
| Patrone, Marta and Mella, Massimo 2011. Sequential growth simulation of (NH3)n clusters (n=2-8) in ultracold superfluid environment. Chemical Physics Letters 514 (1-3) , pp. 16-20. 10.1016/j.cplett.2011.07.086 |
|
|
| Karabulut, Sedat, Namli, Hilmi and Mella, Massimo 2011. Detection of relative dimer and rotamer concentrations of diacetamide in different solvents by FT-IR spectroscopy and DFT calculations. Vibrational Spectroscopy 57 (2) , pp. 294-299. 10.1016/j.vibspec.2011.08.008 |
|
|
| Curotto, E. and Mella, Massimo 2010. Quantum Monte Carlo simulations of selected ammonia clusters (n = 2-5): Isotope effects on the ground state of typical hydrogen bonded systems. Journal of Chemical Physics 133 (21) , 214301. 10.1063/1.3506027 |
|
|
| Mella, Massimo and Izzo, Lorella 2010. Structural properties of hydrophilic polymeric chains bearing covalently-linked hydrophobic substituents: Exploring the effects of chain length, fractional loading and hydrophobic interaction strength with coarse grained potentials and Monte Carlo simulations. Polymer 51 (15) , pp. 3582-3589. 10.1016/j.polymer.2010.05.013 |
|
|
| Mella, Massimo 2009. Effect of the cluster angular momentum J and the projectile orbital momentum L on capture probability and postcollision dynamics. Journal of Chemical Physics 131 (12) , 124309. 10.1063/1.3239476 |
|
|
| Pappalardo, D., Pellecchia, C., Milano, G. and Mella, Massimo 2009. Reactivity of a Cationic Alkyl Amino-Functionalized Cyclopentadienyl Aluminum Compound with Olefins: NMR Observation and Computational Investigation of the Single Propene Insertion Product into an Al-C Bond. Organometallics 28 (8) , pp. 2554-2562. 10.1021/om800993e |
|
|
Mella, Massimo and Harris, Kenneth David Maclean  ORCID: https://orcid.org/0000-0001-7855-8598
2009.
Pathways for hydrogen bond switching in a tetrameric methanol cluster.
Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry
11
(47)
, pp. 11340-11346.
10.1039/B911556K
|
|
|
| Mella, Massimo 2009. On possible simplifications in the theoretical description of gas phase atomic cluster dissociation. Journal of Chemical Physics 130 (8) 10.1063/1.3078449 |
|
|
| Lubombo, C., Curotto, E., Barral, P. E. J. and Mella, Massimo 2009. Thermodynamic properties of ammonia clusters (NH3)(n) n=2-11: Comparing classical and quantum simulation results for hydrogen bonded species. Journal of Chemical Physics 131 (3) 10.1063/1.3159398 |
|
|
| Mella, Massimo 2008. Discretization error-free estimate of low temperature statistical dissociation rates in gas phase: Applications to Lennard-Jones clusters X13-nYn (n=0-3). Journal of Chemical Physics 128 (24) 10.1063/1.2937914 |
|
|
| Luan, T., Curotto, E. and Mella, Massimo 2008. Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates. Journal of Chemical Physics 128 (16) 10.1063/1.2898539 |
|
|
| Janeiro-Barral, P. E., Mella, Massimo and Curotto, E. 2008. Structure and energetics of ammonia clusters (NH3)n (n=3-20) investigated using a rigid-polarizable model derived from ab initio calculations. Journal of Physical Chemistry A 112 (13) , pp. 2888-2898. 10.1021/jp7106796 |
|
|
| Hakansson, P. and Mella, Massimo 2008. Efficient and robust quantum Monte Carlo estimate of the total and spin electron densities at nuclei. Journal of Chemical Physics 129 (12) 10.1063/1.2982930 |
|
|
| Cargnoni, F., Kus, T., Mella, Massimo and Bartlett, R. J. 2008. Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation. Journal of Chemical Physics 129 (20) 10.1063/1.3020706 |
|
|
| Mella, Massimo 2005. Improved importance sampling distribution for rate constant calculation. The Journal of Chemical Physics 122 (20) , 204106. 10.1063/1.1903903 |
|
|
| Mella, Massimo and Clary, David C. 2003. Zero temperature quantum properties of small protonated water clusters (H2O)nH+ (n = 1–5). The Journal of Chemical Physics 119 (19) , pp. 10048-10062. 10.1063/1.1618222 |
|
|
| Mella, Massimo and Anderson, James B. 2003. Intermolecular forces and fixed-node diffusion Monte Carlo: A brute force test of accuracies for He2 and He-LiH. The Journal of Chemical Physics 119 (16) , pp. 8225-8228. 10.1063/1.1612479 |
|
|
| Casalegno, Mose, Mella, Massimo and Rappe, Andrew M. 2003. Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization. The Journal of Chemical Physics 118 (16) , pp. 7193-7201. 10.1063/1.1562605 |
|
|
Cardiff University Information Services