An economic prediction of refinement coefficients in wavelet-based adaptive methods for electron structure calculations

János Pipek; Szilvia Nagy

doi:10.1002/jcc.23154

An economic prediction of refinement coefficients in wavelet-based adaptive methods for electron structure calculations

Journal of Computational Chemistry ◽

10.1002/jcc.23154 ◽

2012 ◽

Vol 34 (6) ◽

pp. 460-465 ◽

Cited By ~ 11

Author(s):

János Pipek ◽

Szilvia Nagy

Keyword(s):

Adaptive Methods ◽

Electron Structure ◽

Structure Calculations

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Electron structure calculations for heavy atoms: A local density approach

Density Functional Theory - Lecture Notes in Physics ◽

10.1007/3-540-12721-6_8 ◽

2008 ◽

pp. 259-268 ◽

Cited By ~ 1

Author(s):

M. P. Das

Keyword(s):

Local Density ◽

Electron Structure ◽

Heavy Atoms ◽

Structure Calculations

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Structural and Vibrational Characterization of [KrF][AuF6] and α-[O2][AuF6] Using Single Crystal X-Ray Diffraction, Raman Spectroscopy and Electron Structure Calculations.

ChemInform ◽

10.1002/chin.200316006 ◽

2003 ◽

Vol 34 (16) ◽

Author(s):

John F. Lehmann ◽

Gary J. Schrobilgen

Keyword(s):

Raman Spectroscopy ◽

Single Crystal ◽

Electron Structure ◽

X Ray Diffraction ◽

X Ray ◽

Structure Calculations ◽

Vibrational Characterization

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Structural and vibrational characterization of [KrF][AuF6] and α-[O2][AuF6] using single crystal X-ray diffraction, Raman spectroscopy and electron structure calculations

Journal of Fluorine Chemistry ◽

10.1016/s0022-1139(02)00220-8 ◽

2003 ◽

Vol 119 (2) ◽

pp. 109-124 ◽

Cited By ~ 24

Author(s):

John F. Lehmann ◽

Gary J. Schrobilgen

Keyword(s):

Raman Spectroscopy ◽

Single Crystal ◽

Electron Structure ◽

X Ray Diffraction ◽

X Ray ◽

Structure Calculations ◽

Vibrational Characterization

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The OsO3F+and μ-F(OsO3F)2+Cations: Their Syntheses and Study by Raman and19F NMR Spectroscopy and Electron Structure Calculations and X-ray Crystal Structures of [OsO3F][PnF6] (Pn = As, Sb), [OsO3F][HF]2[AsF6], [OsO3F][HF][SbF6], and [OsO3F][Sb3F16]†

Inorganic Chemistry ◽

10.1021/ic0107680 ◽

2002 ◽

Vol 41 (2) ◽

pp. 259-277 ◽

Cited By ~ 14

Author(s):

Michael Gerken ◽

David A. Dixon ◽

Gary J. Schrobilgen

Keyword(s):

Nmr Spectroscopy ◽

Crystal Structures ◽

Electron Structure ◽

X Ray ◽

Structure Calculations

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ChemInform Abstract: The OsO3F+ and μ-F(OsO3F)+2 Cations: Their Syntheses and Study by Raman and 19F NMR Spectroscopy and Electron Structure Calculations and X-Ray Crystal Structures of [OsO3F][PnF6] (Pn: As, Sb), [OsO3F][HF]2[AsF6], [OsO3F][HF][SbF6], an

ChemInform ◽

10.1002/chin.200214030 ◽

2010 ◽

Vol 33 (14) ◽

pp. no-no

Author(s):

Michael Gerken ◽

David A. Dixon ◽

Gary J. Schrobilgen

Keyword(s):

Nmr Spectroscopy ◽

Crystal Structures ◽

Electron Structure ◽

19F Nmr ◽

19F Nmr Spectroscopy ◽

X Ray ◽

Structure Calculations

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Erratum: Electron structure calculations including CI for ten low lying states of Pb2 and Sn2. Partition function and dissociation energy of Sn2 [J. Chem. Phys. 78, 321 (1983)]

The Journal of Chemical Physics ◽

10.1063/1.447295 ◽

1984 ◽

Vol 80 (1) ◽

pp. 592-592 ◽

Cited By ~ 2

Author(s):

K. Balasubramanian ◽

Kenneth S. Pitzer

Keyword(s):

Partition Function ◽

Dissociation Energy ◽

Chem Phys ◽

Electron Structure ◽

Structure Calculations

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Electron structure calculations including CI for ten low lying states of Pb2 and Sn2. Partition function and dissociation energy of Sn2

The Journal of Chemical Physics ◽

10.1063/1.444504 ◽

1983 ◽

Vol 78 (1) ◽

pp. 321-327 ◽

Cited By ~ 88

Author(s):

K. Balasubramanian ◽

Kenneth S. Pitzer

Keyword(s):

Partition Function ◽

Dissociation Energy ◽

Electron Structure ◽

Structure Calculations

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Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions

Chemical Physics Letters ◽

10.1016/j.cplett.2013.01.060 ◽

2013 ◽

Vol 563 ◽

pp. 80-87 ◽

Cited By ~ 2

Author(s):

Imre Jákli ◽

Imre G. Csizmadia ◽

Szilard N. Fejer ◽

Ödön Farkas ◽

Bela Viskolcz ◽

...

Keyword(s):

Thermodynamic Functions ◽

Electron Structure ◽

Structure Calculations

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Artifacts of grid-based electron structure calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2008.08.091 ◽

2008 ◽

Vol 464 (1-3) ◽

pp. 103-106 ◽

Cited By ~ 1

Author(s):

János Pipek ◽

Szilvia Nagy

Keyword(s):

Electron Structure ◽

Structure Calculations ◽

Grid Based

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A detailed derivation of Gaussian orbital-based matrix elements in electron structure calculations

European Journal of Physics ◽

10.1088/0143-0807/31/1/004 ◽

2009 ◽

Vol 31 (1) ◽

pp. 37-46 ◽

Cited By ~ 4

Author(s):

T Petersson ◽

B Hellsing

Keyword(s):

Electron Structure ◽

Matrix Elements ◽

Detailed Derivation ◽

Structure Calculations ◽

Gaussian Orbital

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