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Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 103, 2005 - Issue 11-12: A Special Issue in Honour of Professor John P. Simons-Part I

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Anharmonic vibrational frequency calculations of 5,6-dihydrouracil and its complex with water: testing improved semiempirical potentials for biological molecules

Adeyemi A. Adesokan Department of Chemistry, University of California, Irvine, California 92697, USA

Erick Fredj Department of Computer Science, Jerusalem College of Technology, Jerusalem 91160, Israel

Eric C. Brown Department of Chemistry, University of California, Irvine, California 92697, USA

R. Benny Gerber * Department of Chemistry, University of California, Irvine, California 92697, USA; Department of Physical Chemistry and The Fritz Haber Research Center, The Hebrew University of Jerusalem 91904, Israel

Pages 1505-1520 | Received 28 Jan 2005, Accepted 14 Mar 2005, Published online: 21 Feb 2007

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https://doi.org/10.1080/00268970500105201

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Carolin König & Ove Christiansen. (2016) Linear-scaling generation of potential energy surfaces using a double incremental expansion. The Journal of Chemical Physics 145:6.
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Tapta Kanchan Roy & R. Benny Gerber. (2013) Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications. Physical Chemistry Chemical Physics 15:24, pages 9468.
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Hong-bin Xie, Lin Jin, Svemir RudićJohn P. SimonsR. Benny Gerber. (2012) Computational Studies of Protonated β- d -Galactose and Its Hydrated Complex: Structures, Interactions, Proton Transfer Dynamics, and Spectroscopy . The Journal of Physical Chemistry B 116:16, pages 4851-4859.
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Madeleine Pincu, Emilio J. Cocinero, Nitzan Mayorkas, Brina Brauer, Benjamin G. DavisR. Benny Gerber & John P. Simons. (2011) Isotopic Hydration of Cellobiose: Vibrational Spectroscopy and Dynamical Simulations. The Journal of Physical Chemistry A 115:34, pages 9498-9509.
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Brina Brauer, Madeleine Pincu, Victoria Buch, Ilana Bar, John. P. SimonsR. Benny Gerber. (2011) Vibrational Spectra of α-Glucose, β-Glucose, and Sucrose: Anharmonic Calculations and Experiment. The Journal of Physical Chemistry A 115:23, pages 5859-5872.
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Jiří Šebek, Liat Pele, Eric O. Potma & R. Benny Gerber. (2011) Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes. Physical Chemistry Chemical Physics 13:28, pages 12724.
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Tabish Rasheed & Shabbir Ahmad. (2010) Approximate solution of the mode–mode coupling integral: Application to cytosine and its deuterated derivative. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 77:2, pages 446-456.
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D. Bégué, I. Baraille, P. A. Garrain, A. Dargelos & T. Tassaing. (2010) Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters. The Journal of Chemical Physics 133:3.
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Adeyemi A. Adesokan & R. B. Gerber. (2008) Anharmonic Vibrational Spectroscopy Calculations for Proton-Bound Amino Acid Dimers. The Journal of Physical Chemistry A 113:10, pages 1905-1912.
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Brina Brauer, Faina Dubnikova, Yehuda Zeiri, Ronnie Kosloff & R. Benny Gerber. (2008) Vibrational spectroscopy of triacetone triperoxide (TATP): Anharmonic fundamentals, overtones and combination bands. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 71:4, pages 1438-1445.
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Yves Bouteiller, Jean-Christophe Gillet, Gilles Grégoire & Jean Pierre Schermann. (2008) Transferable Specific Scaling Factors for Interpretation of Infrared Spectra of Biomolecules from Density Functional Theory. The Journal of Physical Chemistry A 112:46, pages 11656-11660.
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Dorit Shemesh, Jonathan Mullin, Mark S. Gordon & R. Benny Gerber. (2008) Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(100)-2×1 surface. Chemical Physics 347:1-3, pages 218-228.
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P. N. Simões, I. Reva, L. M. Pedroso, R. Fausto & A. A. Portugal. (2008) Low-Temperature FTIR Spectroscopic and Theoretical Study on an Energetic Nitroimine: Dinitroammeline (DNAM). The Journal of Physical Chemistry A 112:15, pages 3432-3443.
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Adeyemi A. Adesokan, Galina M. Chaban, Otto Dopfer & R. Benny Gerber. (2007) Vibrational Spectroscopy of Protonated Imidazole and its Complexes with Water Molecules: Ab Initio Anharmonic Calculations and Experiments. The Journal of Physical Chemistry A 111:31, pages 7374-7381.
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Alexey B. Nadykto, Hua Du & Fangqun Yu. (2007) Quantum DFT and DF–DFT study of vibrational spectra of sulfuric acid, sulfuric acid monohydrate, formic acid and its cyclic dimer. Vibrational Spectroscopy 44:2, pages 286-296.
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Adeyemi A. Adesokan, Duohai Pan, Erick Fredj, Richard A. Mathies & R. Benny Gerber. (2007) Anharmonic Vibrational Calculations Modeling the Raman Spectra of Intermediates in the Photoactive Yellow Protein (PYP) Photocycle. Journal of the American Chemical Society 129:15, pages 4584-4594.
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Kevin E. Riley, Bryan T. Op't Holt & Kenneth M. Merz. (2007) Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties. Journal of Chemical Theory and Computation 3:2, pages 407-433.
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Didier Begue, Abdessamad Benidar & Claude Pouchan. (2006) The vibrational spectra of vinylphosphine revisited: Infrared and theoretical studies from CCSD(T) and DFT anharmonic potential. Chemical Physics Letters 430:1-3, pages 215-220.
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A. Alparone. (2006) Ab initio and DFT anharmonic spectroscopic investigation of 1,3-cyclopentadiene. Chemical Physics 327:1, pages 127-136.
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Anharmonic vibrational frequency calculations of 5,6-dihydrouracil and its complex with water: testing improved semiempirical potentials for biological molecules

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Anharmonic vibrational frequency calculations of 5,6-dihydrouracil and its complex with water: testing improved semiempirical potentials for biological molecules

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