Zen A - Search Results

1

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons.

Nakano K, Sorella S, Alfè D, Zen A. Nakano K, et al. Among authors: zen a. J Chem Theory Comput. 2024 Jun 11;20(11):4591-4604. doi: 10.1021/acs.jctc.4c00139. Epub 2024 May 24. J Chem Theory Comput. 2024. PMID: 38788330 Free PMC article.

2

Finite-temperature electronic simulations without the Born-Oppenheimer constraint.

Mazzola G, Zen A, Sorella S. Mazzola G, et al. Among authors: zen a. J Chem Phys. 2012 Oct 7;137(13):134112. doi: 10.1063/1.4755992. J Chem Phys. 2012. PMID: 23039590

3

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces.

Zen A, Zhelyazov D, Guidoni L. Zen A, et al. J Chem Theory Comput. 2012 Nov 13;8(11):4204-4215. doi: 10.1021/ct300576n. J Chem Theory Comput. 2012. PMID: 24093004 Free PMC article.

4

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.

Zen A, Luo Y, Sorella S, Guidoni L. Zen A, et al. J Chem Theory Comput. 2013 Oct 8;9(10):4332-4350. doi: 10.1021/ct400382m. J Chem Theory Comput. 2013. PMID: 24526929 Free PMC article.

5

Ab initio molecular dynamics with noisy forces: validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties.

Luo Y, Zen A, Sorella S. Luo Y, et al. Among authors: zen a. J Chem Phys. 2014 Nov 21;141(19):194112. doi: 10.1063/1.4901430. J Chem Phys. 2014. PMID: 25416879

6

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo.

Zen A, Luo Y, Mazzola G, Guidoni L, Sorella S. Zen A, et al. J Chem Phys. 2015 Apr 14;142(14):144111. doi: 10.1063/1.4917171. J Chem Phys. 2015. PMID: 25877566

7

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz.

Zen A, Coccia E, Luo Y, Sorella S, Guidoni L. Zen A, et al. J Chem Theory Comput. 2014 Mar 11;10(3):1048-61. doi: 10.1021/ct401008s. Epub 2014 Feb 27. J Chem Theory Comput. 2014. PMID: 26580182

8

Toward Accurate Adsorption Energetics on Clay Surfaces.

Zen A, Roch LM, Cox SJ, Hu XL, Sorella S, Alfè D, Michaelides A. Zen A, et al. J Phys Chem C Nanomater Interfaces. 2016 Nov 23;120(46):26402-26413. doi: 10.1021/acs.jpcc.6b09559. Epub 2016 Oct 31. J Phys Chem C Nanomater Interfaces. 2016. PMID: 27917256 Free PMC article.

9

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.

Al-Hamdani YS, Rossi M, Alfè D, Tsatsoulis T, Ramberger B, Brandenburg JG, Zen A, Kresse G, Grüneis A, Tkatchenko A, Michaelides A. Al-Hamdani YS, et al. Among authors: zen a. J Chem Phys. 2017 Jul 28;147(4):044710. doi: 10.1063/1.4985878. J Chem Phys. 2017. PMID: 28764374

10

Fast and accurate quantum Monte Carlo for molecular crystals.

Zen A, Brandenburg JG, Klimeš J, Tkatchenko A, Alfè D, Michaelides A. Zen A, et al. Proc Natl Acad Sci U S A. 2018 Feb 20;115(8):1724-1729. doi: 10.1073/pnas.1715434115. Epub 2018 Feb 5. Proc Natl Acad Sci U S A. 2018. PMID: 29432177 Free PMC article.

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