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Localized molecular orbitals
Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, for example a specific bond or…
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Related topics
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Ab initio quantum chemistry methods
Molecular orbital
Paul G. Mezey
Periodic boundary conditions
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Broader (1)
Computational chemistry
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
1997
Highly Cited
1997
Electronic Interactions in Photosynthetic Light-Harvesting Complexes: The Role of Carotenoids
G. Scholes
,
R. D. Harcourt
,
G. Fleming
1997
Corpus ID: 13741701
The origin and distance dependence of the electronic interactions which promote energy transfer within photosynthetic light…
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Review
1996
Review
1996
Localized orbitals for molecular calculations
A. Ramírez‐Solís
,
Ramón Hernández Lamoneda
1996
Corpus ID: 44663755
We present an overview of the existing localization algorithms which have been or are being used to perform quantum chemical…
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1994
1994
Study of localized molecular orbitals using group theory methods and its approach to the many‐electron correlation problem. IV. The symmetry‐adaptation of many‐center integrals and hamiltonian matrix…
Taihin Zhou
,
Aimin Liu
Journal of Computational Chemistry
1994
Corpus ID: 3216042
Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in…
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1993
1993
Study of localized molecular orbitals using group theory methods and its approach to the many‐electron correlation problem. III. Orthogonal bonded functions
T. Zhou
Journal of Computational Chemistry
1993
Corpus ID: 21177357
By using the group symmetrical localized molecular orbitals (SLMOs) as configuration‐generating orbitals (CGOs) of many‐electron…
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1993
1993
Separation of σ-π Bonds in Localized Molecular Orbitals
Liang Guo
1993
Corpus ID: 101770276
A procedure for separating σ and π bonds in the localized molecular orbitals was presented. Combined with ab initio and Boys…
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1991
1991
FORMALISM FOR THE CALCULATION OF ATOMIC POLAR AND AXIAL TENSORS USING LOCALIZED MOLECULAR ORBITALS
T. D. Bouman
,
A. Hansen
,
P. Stephens
1991
Corpus ID: 92731104
Author Institution: Department of Chemistry, Southern Illinois University; Department of Chemistry, University of Southern…
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1991
1991
LOCALIZED MOLECULAR ORBITAL STUDIES OF A SERIES OF PLANAR MONOCYCLOPOLYENES——A PRELIMINARY INVESTIGATION ON THE USE OF LOCALIZED MOLECULAR ORBITALS AS A THEORETICAL METHOD IN THE ANALYSIS OF THE…
Q. Hang
1991
Corpus ID: 102254018
A preliminary investigation of the nature of quasi-aromaticity of the puckered[Mo_3S_3]ring in certain [Mo_3S_4]~(4+) clusters…
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1991
1991
Localized molecular orbitals of interacting molecular systems
E. Kapuy
,
F. Bartha
,
F. Bogár
,
C. Kozmutza
1991
Corpus ID: 116154639
We have studied the transferability of the localized molecular orbitals (LMOs) of interacting water molecules for distances…
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1975
1975
Localized orbitals in hydrogen bonded systems
J. Koller
,
A. Ažman
1975
Corpus ID: 97549753
1971
1971
An iterative extended Hückel calculation for some amino acids containing sulphur and selenium
G. Colombetti
,
C. Petrongolo
1971
Corpus ID: 85555798
Semiempirical iterative extended Hückel calculations are performed for the dipolar ions of cystine, cysteine, methionine and…
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