233 related articles for article (PubMed ID: 27704812)
1. Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution.
Giovannini T; Olszòwka M; Cappelli C
J Chem Theory Comput; 2016 Nov; 12(11):5483-5492. PubMed ID: 27704812
[TBL] [Abstract][Full Text] [Related]
2. Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems.
Giovannini T; Olszówka M; Egidi F; Cheeseman JR; Scalmani G; Cappelli C
J Chem Theory Comput; 2017 Sep; 13(9):4421-4435. PubMed ID: 28767240
[TBL] [Abstract][Full Text] [Related]
3. The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches.
Egidi F; Russo R; Carnimeo I; D'Urso A; Mancini G; Cappelli C
J Phys Chem A; 2015 May; 119(21):5396-404. PubMed ID: 25568940
[TBL] [Abstract][Full Text] [Related]
4. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
Manzoni V; Lyra ML; Coutinho K; Canuto S
J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
[TBL] [Abstract][Full Text] [Related]
5. Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution.
Giovannini T; Del Frate G; Lafiosca P; Cappelli C
Phys Chem Chem Phys; 2018 Apr; 20(14):9181-9197. PubMed ID: 29561004
[TBL] [Abstract][Full Text] [Related]
6. Direct Calculations of Mid- and Near-IR Absorption and Circular Dichroism Spectra of Chiral Molecules Using QM/MM Molecular Dynamics Simulation Method.
Choi JH; Cho M
J Chem Theory Comput; 2011 Dec; 7(12):4097-103. PubMed ID: 26598355
[TBL] [Abstract][Full Text] [Related]
7. Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: comparisons with IR and vibrational circular dichroism spectra.
Kwac K; Lee KK; Han JB; Oh KI; Cho M
J Chem Phys; 2008 Mar; 128(10):105106. PubMed ID: 18345930
[TBL] [Abstract][Full Text] [Related]
8. Vibrational optical activity of cysteine in aqueous solution: a comparison of theoretical and experimental spectra.
Kamiński M; Kudelski A; Pecul M
J Phys Chem B; 2012 Apr; 116(16):4976-90. PubMed ID: 22452552
[TBL] [Abstract][Full Text] [Related]
9. Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study.
Skoko S; Ambrosetti M; Giovannini T; Cappelli C
Molecules; 2020 Dec; 25(24):. PubMed ID: 33322361
[TBL] [Abstract][Full Text] [Related]
10. Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles.
Giovannini T; Grazioli L; Ambrosetti M; Cappelli C
J Chem Theory Comput; 2019 Oct; 15(10):5495-5507. PubMed ID: 31436976
[TBL] [Abstract][Full Text] [Related]
11. Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions.
Di Remigio R; Giovannini T; Ambrosetti M; Cappelli C; Frediani L
J Chem Theory Comput; 2019 Jul; 15(7):4056-4068. PubMed ID: 31244130
[TBL] [Abstract][Full Text] [Related]
12. Infrared optical activity: electric field approaches in time domain.
Rhee H; Choi JH; Cho M
Acc Chem Res; 2010 Dec; 43(12):1527-36. PubMed ID: 20931956
[TBL] [Abstract][Full Text] [Related]
13. Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study.
Puglisi A; Giovannini T; Antonov L; Cappelli C
Phys Chem Chem Phys; 2019 Jul; 21(28):15504-15514. PubMed ID: 31259324
[TBL] [Abstract][Full Text] [Related]
14. Computational vibrational spectroscopy of peptides and proteins in one and two dimensions.
Jeon J; Yang S; Choi JH; Cho M
Acc Chem Res; 2009 Sep; 42(9):1280-9. PubMed ID: 19456096
[TBL] [Abstract][Full Text] [Related]
15. Excitation energies in solution: the fully polarizable QM/MM/PCM method.
Steindal AH; Ruud K; Frediani L; Aidas K; Kongsted J
J Phys Chem B; 2011 Mar; 115(12):3027-37. PubMed ID: 21391548
[TBL] [Abstract][Full Text] [Related]
16. Chirality of Alanine Molecules in Water Solvent: A Theoretical Perspective.
Valverde D; Modesto-Costa L; Ludwig V; da Costa Ludwig ZM
J Phys Chem A; 2023 Apr; 127(14):3096-3103. PubMed ID: 37017103
[TBL] [Abstract][Full Text] [Related]
17. Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models.
De Vetta M; Menger MFSJ; Nogueira JJ; González L
J Phys Chem B; 2018 Mar; 122(11):2975-2984. PubMed ID: 29481750
[TBL] [Abstract][Full Text] [Related]
18. Simulations of solid-state vibrational circular dichroism spectroscopy of (S)-alternarlactam by using fragmentation quantum chemical calculations.
Jiang N; Tan RX; Ma J
J Phys Chem B; 2011 Mar; 115(12):2801-13. PubMed ID: 21391541
[TBL] [Abstract][Full Text] [Related]
19. 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; 38(6):319-335. PubMed ID: 27910109
[TBL] [Abstract][Full Text] [Related]
20. Including thermal disorder of hydrogen bonding to describe the vibrational circular dichroism spectrum of zwitterionic L-alanine in water.
Orestes E; Bistafa C; Rivelino R; Canuto S
J Phys Chem A; 2015 May; 119(21):5099-106. PubMed ID: 25424499
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
