Mella M - Search Results

1

On the convergence of diffusion Monte Carlo in non-Euclidean spaces. I. Free diffusion.

Curotto E, Mella M. Curotto E, et al. Among authors: mella m. J Chem Phys. 2015 Mar 21;142(11):114110. doi: 10.1063/1.4914515. J Chem Phys. 2015. PMID: 25796234

2

Improved diffusion Monte Carlo propagators for bosonic systems using Itô calculus.

Håkansson P, Mella M, Bressanini D, Morosi G, Patrone M. Håkansson P, et al. Among authors: mella m. J Chem Phys. 2006 Nov 14;125(18):184106. doi: 10.1063/1.2371077. J Chem Phys. 2006. PMID: 17115737

3

Improved diffusion Monte Carlo for bosonic systems using time-step extrapolation "on the fly".

Håkansson P, Mella M. Håkansson P, et al. Among authors: mella m. J Chem Phys. 2007 Mar 14;126(10):104106. doi: 10.1063/1.2647227. J Chem Phys. 2007. PMID: 17362060 Free article.

4

Structure and energetics of ammonia clusters (NH3)n (n = 3-20) investigated using a rigid-polarizable model derived from ab initio calculations.

Janeiro-Barral PE, Mella M, Curotto E. Janeiro-Barral PE, et al. Among authors: mella m. J Phys Chem A. 2008 Apr 3;112(13):2888-98. doi: 10.1021/jp7106796. Epub 2008 Feb 28. J Phys Chem A. 2008. PMID: 18303873 Free article.

5

Importance sampling for quantum Monte Carlo in manifolds: addressing the time scale problem in simulations of molecular aggregates.

Luan T, Curotto E, Mella M. Luan T, et al. Among authors: mella m. J Chem Phys. 2008 Apr 28;128(16):164102. doi: 10.1063/1.2898539. J Chem Phys. 2008. PMID: 18447416 Free article.

6

Thermodynamic properties of ammonia clusters (NH3)n n = 2-11: comparing classical and quantum simulation results for hydrogen bonded species.

Lubombo C, Curotto E, Janeiro Barral PE, Mella M. Lubombo C, et al. Among authors: mella m. J Chem Phys. 2009 Jul 21;131(3):034312. doi: 10.1063/1.3159398. J Chem Phys. 2009. PMID: 19624202 Free article.

7

Quantum Monte Carlo simulations of selected ammonia clusters (n = 2-5): isotope effects on the ground state of typical hydrogen bonded systems.

Curotto E, Mella M. Curotto E, et al. Among authors: mella m. J Chem Phys. 2010 Dec 7;133(21):214301. doi: 10.1063/1.3506027. J Chem Phys. 2010. PMID: 21142298

8

Higher order diffusion Monte Carlo propagators for linear rotors as diffusion on a sphere: development and application to O2@He(n).

Mella M. Mella M. J Chem Phys. 2011 Sep 21;135(11):114504. doi: 10.1063/1.3639190. J Chem Phys. 2011. PMID: 21950868

9

Quantum simulations of the hydrogen molecule on ammonia clusters.

Mella M, Curotto E. Mella M, et al. J Chem Phys. 2013 Sep 28;139(12):124319. doi: 10.1063/1.4821648. J Chem Phys. 2013. PMID: 24089779

10

Infinite swapping in curved spaces.

Curotto E, Mella M. Curotto E, et al. Among authors: mella m. J Chem Phys. 2014 Jan 7;140(1):014103. doi: 10.1063/1.4855675. J Chem Phys. 2014. PMID: 24410217 Free article.

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