Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces
Evenhuis CR, Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 129(2): 24104.
Zeitschriftenaufsatz
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Autor*in
Evenhuis, Christian R.;
Manthe, UweUniBi
Einrichtung
Erscheinungsjahr
2008
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
129
Ausgabe
2
Art.-Nr.
24104
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/1897007
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Evenhuis CR, Manthe U. Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 2008;129(2): 24104.
Evenhuis, C. R., & Manthe, U. (2008). Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 129(2), 24104. https://doi.org/10.1063/1.2951988
Evenhuis, Christian R., and Manthe, Uwe. 2008. “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 129 (2): 24104.
Evenhuis, C. R., and Manthe, U. (2008). Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 129:24104.
Evenhuis, C.R., & Manthe, U., 2008. Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 129(2): 24104.
C.R. Evenhuis and U. Manthe, “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, vol. 129, 2008, : 24104.
Evenhuis, C.R., Manthe, U.: Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 129, : 24104 (2008).
Evenhuis, Christian R., and Manthe, Uwe. “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 129.2 (2008): 24104.
4 Zitationen in Europe PMC
Daten bereitgestellt von Europe PubMed Central.
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Sibaev M, Crittenden DL., J Chem Phys 144(21), 2016
PMID: 27276945
Sibaev M, Crittenden DL., J Chem Phys 144(21), 2016
PMID: 27276945
Generating accurate dipole moment surfaces using modified Shepard interpolation.
Morris M, Jordan MJ., J Chem Phys 140(20), 2014
PMID: 24880266
Morris M, Jordan MJ., J Chem Phys 140(20), 2014
PMID: 24880266
Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations.
Christiansen O., Phys Chem Chem Phys 14(19), 2012
PMID: 22491444
Christiansen O., Phys Chem Chem Phys 14(19), 2012
PMID: 22491444
A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids.
Matito E, Toffoli D, Christiansen O., J Chem Phys 130(13), 2009
PMID: 19355714
Matito E, Toffoli D, Christiansen O., J Chem Phys 130(13), 2009
PMID: 19355714
63 References
Daten bereitgestellt von Europe PubMed Central.
Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane.
Wang XG, Carrington T Jr., J Chem Phys 121(7), 2004
PMID: 15291604
Wang XG, Carrington T Jr., J Chem Phys 121(7), 2004
PMID: 15291604
Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction.
Chakraborty A, Truhlar DG, Bowman JM, Carter S., J Chem Phys 121(5), 2004
PMID: 15260761
Chakraborty A, Truhlar DG, Bowman JM, Carter S., J Chem Phys 121(5), 2004
PMID: 15260761
Converged quantum dynamics calculations of vibrational energies of CH4 and CH3D using an ab initio potential.
Yu HG., J Chem Phys 121(13), 2004
PMID: 15446929
Yu HG., J Chem Phys 121(13), 2004
PMID: 15446929
Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface.
McCoy AB, Huang X, Carter S, Landeweer MY, Bowman JM., J Chem Phys 122(6), 2005
PMID: 15740358
McCoy AB, Huang X, Carter S, Landeweer MY, Bowman JM., J Chem Phys 122(6), 2005
PMID: 15740358
Ab initio potential energy and dipole moment surfaces for H5O2 +.
Huang X, Braams BJ, Bowman JM., J Chem Phys 122(4), 2005
PMID: 15740249
Huang X, Braams BJ, Bowman JM., J Chem Phys 122(4), 2005
PMID: 15740249
Ab initio potential energy and dipole moment surfaces of (H2O)2.
Huang X, Braams BJ, Bowman JM., J Phys Chem A 110(2), 2006
PMID: 16405316
Huang X, Braams BJ, Bowman JM., J Phys Chem A 110(2), 2006
PMID: 16405316
Sharma, J Chem Phys 125(), 2007
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Interpolating moving least-squares methods for fitting potential energy surfaces: an application to the H2CN unimolecular reaction.
Guo Y, Harding LB, Wagner AF, Minkoff M, Thompson DL., J Chem Phys 126(10), 2007
PMID: 17362059
Guo Y, Harding LB, Wagner AF, Minkoff M, Thompson DL., J Chem Phys 126(10), 2007
PMID: 17362059
Interpolating moving least-squares methods for fitting potential energy surfaces: computing high-density potential energy surface data from low-density ab initio data points.
Dawes R, Thompson DL, Guo Y, Wagner AF, Minkoff M., J Chem Phys 126(18), 2007
PMID: 17508793
Dawes R, Thompson DL, Guo Y, Wagner AF, Minkoff M., J Chem Phys 126(18), 2007
PMID: 17508793
Interpolating moving least-squares methods for fitting potential energy surfaces: Analysis of an application to a six-dimensional system.
Maisuradze GG, Kawano A, Thompson DL, Wagner AF, Minkoff M., J Chem Phys 121(21), 2004
PMID: 15549910
Maisuradze GG, Kawano A, Thompson DL, Wagner AF, Minkoff M., J Chem Phys 121(21), 2004
PMID: 15549910
AUTHOR UNKNOWN, 0
Using neural networks to represent potential surfaces as sums of products.
Manzhos S, Carrington T Jr., J Chem Phys 125(19), 2006
PMID: 17129087
Manzhos S, Carrington T Jr., J Chem Phys 125(19), 2006
PMID: 17129087
Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feedforward neural networks. II. Numerical application of the method.
Malshe M, Raff LM, Rockley MG, Hagan M, Agrawal PM, Komanduri R., J Chem Phys 127(13), 2007
PMID: 17919009
Malshe M, Raff LM, Rockley MG, Hagan M, Agrawal PM, Komanduri R., J Chem Phys 127(13), 2007
PMID: 17919009
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex.
van der Avoird A, Bondo Pedersen T, Dhont GS, Fernandez B, Koch H., J Chem Phys 124(20), 2006
PMID: 16774340
van der Avoird A, Bondo Pedersen T, Dhont GS, Fernandez B, Koch H., J Chem Phys 124(20), 2006
PMID: 16774340
Ab initio computed diabatic potential energy surfaces of OH-HCl.
Wormer PE, Klos JA, Groenenboom GC, van der Avoird A., J Chem Phys 122(24), 2005
PMID: 16035775
Wormer PE, Klos JA, Groenenboom GC, van der Avoird A., J Chem Phys 122(24), 2005
PMID: 16035775
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H2 + Pt(111).
Crespos C, Collins MA, Pijper E, Kroes GJ., J Chem Phys 120(5), 2004
PMID: 15268379
Crespos C, Collins MA, Pijper E, Kroes GJ., J Chem Phys 120(5), 2004
PMID: 15268379
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4-->H2+CH3 reaction.
Wu T, Werner HJ, Manthe U., J Chem Phys 124(16), 2006
PMID: 16674135
Wu T, Werner HJ, Manthe U., J Chem Phys 124(16), 2006
PMID: 16674135
Bound state potential energy surface construction: ab initio zero-point energies and vibrationally averaged rotational constants.
Bettens RP., J. Am. Chem. Soc. 125(2), 2003
PMID: 12517175
Bettens RP., J. Am. Chem. Soc. 125(2), 2003
PMID: 12517175
On the extent of intramolecular hydrogen bonding in gas-phase and hydrated 1,2-ethanediol.
Crittenden DL, Thompson KC, Jordan MJ., J Phys Chem A 109(12), 2005
PMID: 16833617
Crittenden DL, Thompson KC, Jordan MJ., J Phys Chem A 109(12), 2005
PMID: 16833617
CH5+: chemistry's chameleon unmasked.
Thompson KC, Crittenden DL, Jordan MJ., J. Am. Chem. Soc. 127(13), 2005
PMID: 15796561
Thompson KC, Crittenden DL, Jordan MJ., J. Am. Chem. Soc. 127(13), 2005
PMID: 15796561
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane.
Oyanagi C, Yagi K, Taketsugu T, Hirao K., J Chem Phys 124(6), 2006
PMID: 16483211
Oyanagi C, Yagi K, Taketsugu T, Hirao K., J Chem Phys 124(6), 2006
PMID: 16483211
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Press, 1989
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Interpolation of multidimensional diabatic potential energy matrices.
Godsi O, Evenhuis CR, Collins MA., J Chem Phys 125(10), 2006
PMID: 16999513
Godsi O, Evenhuis CR, Collins MA., J Chem Phys 125(10), 2006
PMID: 16999513
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
Murrell, 1984
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
AUTHOR UNKNOWN, 0
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