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Items: 1 to 20 of 310

1.

Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code.

Carrillo-Parramon O, Del Galdo S, Aschi M, Mancini G, Amadei A, Barone V.

J Chem Theory Comput. 2017 Sep 21. doi: 10.1021/acs.jctc.7b00341. [Epub ahead of print]

PMID:
28933839
2.

On the competition between weak O-H···F and C-H···F hydrogen bonds, in cooperation with C-H···O contacts, in the difluoromethane - tert-butyl alcohol cluster.

Spada L, Tasinato N, Bosi G, Vazart F, Barone V, Puzzarini C.

J Mol Spectrosc. 2017 Jul;337:90-95. doi: 10.1016/j.jms.2017.04.001. Epub 2017 Apr 4.

PMID:
28919646
3.

Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.

Penocchio E, Mendolicchio M, Tasinato N, Barone V.

Can J Chem. 2016 Dec;94(12):1065-1076. doi: 10.1139/cjc-2016-0282. Epub 2016 Jul 28.

PMID:
28912608
4.

Correct Modeling of Cisplatin: a Paradigmatic Case.

Tasinato N, Puzzarini C, Barone V.

Angew Chem Int Ed Engl. 2017 Aug 30. doi: 10.1002/anie.201707683. [Epub ahead of print]

PMID:
28857397
5.

VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra.

Licari D, Tasinato N, Spada L, Puzzarini C, Barone V.

J Chem Theory Comput. 2017 Sep 12;13(9):4382-4396. doi: 10.1021/acs.jctc.7b00533. Epub 2017 Aug 11.

PMID:
28742339
6.

Vibrational Density Matrix Renormalization Group.

Baiardi A, Stein CJ, Barone V, Reiher M.

J Chem Theory Comput. 2017 Aug 8;13(8):3764-3777. doi: 10.1021/acs.jctc.7b00329. Epub 2017 Jul 25.

PMID:
28679054
7.

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

Baiardi A, Bloino J, Barone V.

J Chem Theory Comput. 2017 Jun 13;13(6):2804-2822. doi: 10.1021/acs.jctc.7b00236. Epub 2017 Jun 2.

PMID:
28467703
8.

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

Egidi F, Williams-Young DB, Baiardi A, Bloino J, Scalmani G, Frisch MJ, Li X, Barone V.

J Chem Theory Comput. 2017 Jun 13;13(6):2789-2803. doi: 10.1021/acs.jctc.7b00218. Epub 2017 May 24.

PMID:
28453287
9.

Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures.

Mendolicchio M, Penocchio E, Licari D, Tasinato N, Barone V.

J Chem Theory Comput. 2017 Jun 13;13(6):3060-3075. doi: 10.1021/acs.jctc.7b00279. Epub 2017 May 3.

PMID:
28437115
10.

A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface.

Presti D, Pedone A, Licari D, Barone V.

J Chem Theory Comput. 2017 May 9;13(5):2215-2229. doi: 10.1021/acs.jctc.7b00154. Epub 2017 Apr 20.

PMID:
28402672
11.

Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.

Barone V, Cacelli I, Ferretti A, Prampolini G.

Phys Chem Chem Phys. 2017 Mar 29;19(13):9039-9044. doi: 10.1039/c7cp00186j.

PMID:
28304042
12.

On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes.

Fusè M, Rimoldi I, Cesarotti E, Rampino S, Barone V.

Phys Chem Chem Phys. 2017 Mar 29;19(13):9028-9038. doi: 10.1039/c7cp00982h.

13.

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.

Barone V, Cacelli I, Ferretti A, Prampolini G.

J Chem Phys. 2017 Mar 14;146(10):104103. doi: 10.1063/1.4977598.

PMID:
28298126
14.

The Borderline between Reactivity and Pre-reactivity of Binary Mixtures of Gaseous Carboxylic Acids and Alcohols.

Evangelisti L, Spada L, Li W, Vazart F, Barone V, Caminati W.

Angew Chem Int Ed Engl. 2017 Mar 27;56(14):3872-3875. doi: 10.1002/anie.201612231. Epub 2017 Mar 2.

PMID:
28252840
15.

Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study.

Spada L, Tasinato N, Vazart F, Barone V, Caminati W, Puzzarini C.

Chemistry. 2017 Apr 6;23(20):4876-4883. doi: 10.1002/chem.201606014. Epub 2017 Mar 21.

PMID:
28186344
16.

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.

Pagliai M, Mancini G, Carnimeo I, De Mitri N, Barone V.

J Comput Chem. 2017 Mar 5;38(6):319-335. doi: 10.1002/jcc.24683. Epub 2016 Dec 2.

PMID:
27910109
17.

Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data.

Salvadori A, Del Frate G, Pagliai M, Mancini G, Barone V.

Int J Quantum Chem. 2016 Nov 15;116(22):1731-1746. Epub 2016 Jul 13.

18.

Photoexcitation and relaxation kinetics of molecular systems in solution: towards a complete in silico model.

Aschi M, Barone V, Carlotti B, Daidone I, Elisei F, Amadei A.

Phys Chem Chem Phys. 2016 Oct 19;18(41):28919-28931.

PMID:
27725986
19.

Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies.

Macchiagodena M, Mancini G, Pagliai M, Barone V.

Phys Chem Chem Phys. 2016 Sep 14;18(36):25342-25354.

PMID:
27711662
20.

State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study.

Vazart F, Calderini D, Puzzarini C, Skouteris D, Barone V.

J Chem Theory Comput. 2016 Nov 8;12(11):5385-5397. Epub 2016 Oct 14.

PMID:
27689448

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