Zen A - Search Results

1

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model.

Zen A, Coccia E, Gozem S, Olivucci M, Guidoni L. Zen A, et al. J Chem Theory Comput. 2015 Mar 10;11(3):992-1005. doi: 10.1021/ct501122z. J Chem Theory Comput. 2015. PMID: 25821414 Free PMC article.

2

Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules.

Tyagi R, Zen A, Voora VK. Tyagi R, et al. Among authors: zen a. J Phys Chem A. 2023 Jul 20;127(28):5823-5832. doi: 10.1021/acs.jpca.3c02291. Epub 2023 Jul 5. J Phys Chem A. 2023. PMID: 37406194

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

Properties of reactive oxygen species by quantum Monte Carlo.

Zen A, Trout BL, Guidoni L. Zen A, et al. J Chem Phys. 2014 Jul 7;141(1):014305. doi: 10.1063/1.4885144. J Chem Phys. 2014. PMID: 25005287

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

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo.

Nakano K, Attaccalite C, Barborini M, Capriotti L, Casula M, Coccia E, Dagrada M, Genovese C, Luo Y, Mazzola G, Zen A, Sorella S. Nakano K, et al. Among authors: zen a. J Chem Phys. 2020 May 29;152(20):204121. doi: 10.1063/5.0005037. J Chem Phys. 2020. PMID: 32486669

9

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

10

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.

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