Mendolicchio M - Search Results

1

Structures and Rotational Constants of Monocyclic Monoterpenes at DFT Cost by Pisa Composite Schemes and Vibrational Perturbation Theory.

Lazzari F, Uribe L, Di Grande S, Crisci L, Mendolicchio M, Barone V. Lazzari F, et al. Among authors: mendolicchio m. J Phys Chem A. 2025 Jan 6. doi: 10.1021/acs.jpca.4c07181. Online ahead of print. J Phys Chem A. 2025. PMID: 39760297

2

Accurate Structure and Spectroscopic Properties of Azulene and Its Derivatives by Means of Pisa Composite Schemes and Vibrational Perturbation Theory to Second Order.

Uribe L, Di Grande S, Mendolicchio M, Tasinato N, Barone V. Uribe L, et al. Among authors: mendolicchio m. J Phys Chem A. 2024 Dec 12;128(49):10474-10488. doi: 10.1021/acs.jpca.4c05138. Epub 2024 Nov 26. J Phys Chem A. 2024. PMID: 39588903

3

Reduced Cost Computation and Exploitation of Accurate Radial Interaction Potentials for Barrier-Less Processes.

Crisci L, Ballotta B, Mendolicchio M, Barone V. Crisci L, et al. Among authors: mendolicchio m. J Chem Theory Comput. 2024 Nov 12;20(21):9435-9445. doi: 10.1021/acs.jctc.4c01076. Epub 2024 Nov 1. J Chem Theory Comput. 2024. PMID: 39486082

4

Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second Order.

Mendolicchio M, Barone V. Mendolicchio M, et al. J Chem Theory Comput. 2024 Aug 31. doi: 10.1021/acs.jctc.4c00857. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39215708

5

Structural and Electronic Evolution of Ethanolamine upon Microhydration: Insights from Hyperfine Resolved Rotational Spectroscopy.

Xie F, Mendolicchio M, Omarouayache W, Murugachandran SI, Lei J, Gou Q, Sanz ME, Barone V, Schnell M. Xie F, et al. Among authors: mendolicchio m. Angew Chem Int Ed Engl. 2024 Oct 1;63(40):e202408622. doi: 10.1002/anie.202408622. Epub 2024 Sep 2. Angew Chem Int Ed Engl. 2024. PMID: 38982982

6

Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS).

Uribe L, Lazzari F, Di Grande S, Crisci L, Mendolicchio M, Barone V. Uribe L, et al. Among authors: mendolicchio m. J Chem Phys. 2024 Jul 7;161(1):014307. doi: 10.1063/5.0216384. J Chem Phys. 2024. PMID: 38958160

7

Unbiased Comparison between Theoretical and Experimental Molecular Structures and Properties: Toward an Accurate Reduced-Cost Evaluation of Vibrational Contributions.

Mendolicchio M, Barone V. Mendolicchio M, et al. J Chem Theory Comput. 2024 Apr 9;20(7):2842-2857. doi: 10.1021/acs.jctc.4c00023. Epub 2024 Mar 31. J Chem Theory Comput. 2024. PMID: 38556752

8

Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol.

Uribe L, Di Grande S, Crisci L, Lazzari F, Mendolicchio M, Barone V. Uribe L, et al. Among authors: mendolicchio m. J Phys Chem A. 2024 Apr 4;128(13):2629-2642. doi: 10.1021/acs.jpca.4c00573. Epub 2024 Mar 26. J Phys Chem A. 2024. PMID: 38530336

9

Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach.

Lazzari F, Mendolicchio M, Barone V. Lazzari F, et al. Among authors: mendolicchio m. J Phys Chem A. 2024 Feb 22;128(7):1385-1395. doi: 10.1021/acs.jpca.3c08382. Epub 2024 Feb 12. J Phys Chem A. 2024. PMID: 38347709

10

DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline.

Barone V, Uribe Grajales LM, Di Grande S, Lazzari F, Mendolicchio M. Barone V, et al. Among authors: mendolicchio m. J Phys Chem A. 2023 Sep 14;127(36):7534-7543. doi: 10.1021/acs.jpca.3c04227. Epub 2023 Sep 4. J Phys Chem A. 2023. PMID: 37665117 Free PMC article.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

19 results

Search Page

Filters