These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
113 related articles for article (PubMed ID: 38330757)
1. Scaling-up VPT2: A feasible route to include anharmonic correction on large molecules. Fusè M; Mazzeo G; Longhi G; Abbate S; Yang Q; Bloino J Spectrochim Acta A Mol Biomol Spectrosc; 2024 Apr; 311():123969. PubMed ID: 38330757 [TBL] [Abstract][Full Text] [Related]
2. Toward feasible and comprehensive computational protocol for simulation of the spectroscopic properties of large molecular systems: the anharmonic infrared spectrum of uracil in the solid state by the reduced dimensionality/hybrid VPT2 approach. Fornaro T; Carnimeo I; Biczysko M J Phys Chem A; 2015 May; 119(21):5313-26. PubMed ID: 25474755 [TBL] [Abstract][Full Text] [Related]
3. Matrix-isolation and cryosolution-VCD spectra of α-pinene as benchmark for anharmonic vibrational spectra calculations. Kreienborg NM; Yang Q; Pollok CH; Bloino J; Merten C Phys Chem Chem Phys; 2023 Jan; 25(4):3343-3353. PubMed ID: 36633064 [TBL] [Abstract][Full Text] [Related]
4. Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase. Cappelli C; Bloino J; Lipparini F; Barone V J Phys Chem Lett; 2012 Jul; 3(13):1766-73. PubMed ID: 26291857 [TBL] [Abstract][Full Text] [Related]
5. An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy. Yang Q; Bloino J J Phys Chem A; 2022 Dec; 126(49):9276-9302. PubMed ID: 36450042 [TBL] [Abstract][Full Text] [Related]
6. Mid-IR and CH stretching vibrational circular dichroism spectroscopy to distinguish various sources of chirality: The case of quinophaneoxazoline based ruthenium(II) complexes. Fusè M; Mazzeo G; Abbate S; Ruzziconi R; Bloino J; Longhi G Chirality; 2024 Mar; 36(3):e23649. PubMed ID: 38409881 [TBL] [Abstract][Full Text] [Related]
7. The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters. Temelso B; Shields GC J Chem Theory Comput; 2011 Sep; 7(9):2804-17. PubMed ID: 26605472 [TBL] [Abstract][Full Text] [Related]
8. Numerical-analytic implementation of the higher-order canonical Van Vleck perturbation theory for the interpretation of medium-sized molecule vibrational spectra. Krasnoshchekov SV; Isayeva EV; Stepanov NF J Phys Chem A; 2012 Apr; 116(14):3691-709. PubMed ID: 22369280 [TBL] [Abstract][Full Text] [Related]
9. Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2'-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States. Kvapilová H; Vlček A; Barone V; Biczysko M; Záliš S J Phys Chem A; 2015 Oct; 119(40):10137-46. PubMed ID: 26367031 [TBL] [Abstract][Full Text] [Related]
10. Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm Fusè M; Longhi G; Mazzeo G; Stranges S; Leonelli F; Aquila G; Bodo E; Brunetti B; Bicchi C; Cagliero C; Bloino J; Abbate S J Phys Chem A; 2022 Sep; 126(38):6719-6733. PubMed ID: 36126273 [TBL] [Abstract][Full Text] [Related]
11. How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments. Franke PR; Stanton JF; Douberly GE J Phys Chem A; 2021 Feb; 125(6):1301-1324. PubMed ID: 33506678 [TBL] [Abstract][Full Text] [Related]
12. 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(6):2789-2803. PubMed ID: 28453287 [TBL] [Abstract][Full Text] [Related]
13. Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations? Pfeiffer F; Rauhut G; Feller D; Peterson KA J Chem Phys; 2013 Jan; 138(4):044311. PubMed ID: 23387588 [TBL] [Abstract][Full Text] [Related]
14. Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol. Beć KB; Grabska J; Czarnecki MA Spectrochim Acta A Mol Biomol Spectrosc; 2018 May; 197():176-184. PubMed ID: 29402559 [TBL] [Abstract][Full Text] [Related]
15. Anharmonic vibrational spectra and mode-mode couplings analysis of 2-aminopyridine. Faizan M; Alam MJ; Afroz Z; Bhat SA; Ahmad S Spectrochim Acta A Mol Biomol Spectrosc; 2018 Jan; 188():26-31. PubMed ID: 28689075 [TBL] [Abstract][Full Text] [Related]
16. Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity. Bloino J; Biczysko M; Barone V J Phys Chem A; 2015 Dec; 119(49):11862-74. PubMed ID: 26580121 [TBL] [Abstract][Full Text] [Related]
17. Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable. Fusè M; Egidi F; Bloino J Phys Chem Chem Phys; 2019 Feb; 21(8):4224-4239. PubMed ID: 30747175 [TBL] [Abstract][Full Text] [Related]
18. Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and Paoloni L; Mazzeo G; Longhi G; Abbate S; Fusè M; Bloino J; Barone V J Phys Chem A; 2020 Feb; 124(5):1011-1024. PubMed ID: 31922423 [TBL] [Abstract][Full Text] [Related]
19. Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations. Howard JC; Gray JL; Hardwick AJ; Nguyen LT; Tschumper GS J Chem Theory Comput; 2014 Dec; 10(12):5426-35. PubMed ID: 26583226 [TBL] [Abstract][Full Text] [Related]
20. Pushing measurements and interpretation of VCD spectra in the IR, NIR and visible ranges to the detectability and computational complexity limits. Fusè M; Mazzeo G; Bloino J; Longhi G; Abbate S Spectrochim Acta A Mol Biomol Spectrosc; 2024 Jan; 305():123496. PubMed ID: 37832448 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]