124 related articles for article (PubMed ID: 21452868)
1. Structural and vibrational properties of arsenic sulfides: alacranite (As8S9).
Pagliai M; Bonazzi P; Bindi L; Muniz-Miranda M; Cardini G
J Phys Chem A; 2011 May; 115(17):4558-62. PubMed ID: 21452868
[TBL] [Abstract][Full Text] [Related]
2. Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods.
Cyrański MK; Jezierska A; Klimentowska P; Panek JJ; Zukowska GZ; Sporzyński A
J Chem Phys; 2008 Mar; 128(12):124512. PubMed ID: 18376948
[TBL] [Abstract][Full Text] [Related]
3. Oxygen versus sulfur: Structure and reactivity of substituted arsine oxides and arsine sulfides.
Orthaber A; Sax AF; Francesconi KA
J Comput Chem; 2012 Jan; 33(1):112-7. PubMed ID: 21960430
[TBL] [Abstract][Full Text] [Related]
4. A theoretical study of properties and reactions involving arsenic and selenium compounds present in coal combustion flue gases.
Urban DR; Wilcox J
J Phys Chem A; 2006 May; 110(17):5847-52. PubMed ID: 16640380
[TBL] [Abstract][Full Text] [Related]
5. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
[TBL] [Abstract][Full Text] [Related]
6. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.
Sumner I; Iyengar SS
J Phys Chem A; 2007 Oct; 111(41):10313-24. PubMed ID: 17894476
[TBL] [Abstract][Full Text] [Related]
7. Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics.
Kaczmarek A; Shiga M; Marx D
J Phys Chem A; 2009 Mar; 113(10):1985-94. PubMed ID: 19199678
[TBL] [Abstract][Full Text] [Related]
8. Experimental and quantum chemical study on the vibrational spectroscopy of N-methylphenothiazines: part 1.
Endrédi H; Billes F; Toşa M; Majdik C; Irimie FD
Spectrochim Acta A Mol Biomol Spectrosc; 2006 Feb; 63(2):349-60. PubMed ID: 15970462
[TBL] [Abstract][Full Text] [Related]
9. Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.
Karthikeyan S; Singh JN; Park M; Kumar R; Kim KS
J Chem Phys; 2008 Jun; 128(24):244304. PubMed ID: 18601329
[TBL] [Abstract][Full Text] [Related]
10. Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory.
Arjunan V; Balamourougane PS; Saravanan I; Mohan S
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct; 74(3):798-807. PubMed ID: 19716338
[TBL] [Abstract][Full Text] [Related]
11. Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde.
Wong SY; Benoit DM; Lewerenz M; Brown A; Roy PN
J Chem Phys; 2011 Mar; 134(9):094110. PubMed ID: 21384953
[TBL] [Abstract][Full Text] [Related]
12. Precipitation of alacranite (As8S9) by a novel As(V)-respiring anaerobe strain MPA-C3.
Mumford AC; Yee N; Young LY
Environ Microbiol; 2013 Oct; 15(10):2748-60. PubMed ID: 23735175
[TBL] [Abstract][Full Text] [Related]
13. Computationally-assisted approach to the vibrational spectra of molecular crystals: study of hydrogen-bonding and pseudo-polymorphism.
Nolasco MM; Amado AM; Ribeiro-Claro PJ
Chemphyschem; 2006 Oct; 7(10):2150-61. PubMed ID: 16983716
[TBL] [Abstract][Full Text] [Related]
14. Anharmonic infrared and Raman spectra in Car-Parrinello molecular dynamics simulations.
Pagliai M; Cavazzoni C; Cardini G; Erbacci G; Parrinello M; Schettino V
J Chem Phys; 2008 Jun; 128(22):224514. PubMed ID: 18554036
[TBL] [Abstract][Full Text] [Related]
15. Structures of molecules in ground and excited vibrational states from quasiclassical direct ab initio molecular dynamics.
Yamada T; Aida M
J Phys Chem A; 2010 Jun; 114(21):6273-83. PubMed ID: 20455585
[TBL] [Abstract][Full Text] [Related]
16. Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations.
Prabhu T; Periandy S; Mohan S
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):566-74. PubMed ID: 21185771
[TBL] [Abstract][Full Text] [Related]
17. Arsenic(II) sulfide quantum dots prepared by a wet process from its bulk.
Wang J; Lin M; Zhang T; Yan Y; Ho PC; Xu QH; Loh KP
J Am Chem Soc; 2008 Sep; 130(35):11596-7. PubMed ID: 18693730
[TBL] [Abstract][Full Text] [Related]
18. Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study.
Sebastian S; Sundaraganesan N; Manoharan S
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct; 74(2):312-23. PubMed ID: 19581124
[TBL] [Abstract][Full Text] [Related]
19. Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics.
Sun J; Bousquet D; Forbert H; Marx D
J Chem Phys; 2010 Sep; 133(11):114508. PubMed ID: 20866146
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]