Publication Year: 1985
DOI: https://doi.org/10.1063/1.449360
Abstract: The method as fraction of the SCF computation time. In addition, the derivation a of NLMOs from NBOs gives direct insight into the nature novel of the LMO ‘‘delocalization tails,’’ thus enhancing the role of and LMOs as a bridge between chemical intuition and molecular wave efficient functions. technique for Show more
Authors:
Publication Year: 2007
DOI: https://doi.org/10.1021/jp073685z
Abstract: An energy physically in the interacting molecules to prohibit charge transfer. The second relevant new feature is the ability to separate forward and back-donation components in the charge-transfer energy term using a perturbative approximation starting of from the optimized block-diagonal reference. The newly proposed EDA method the is used to Show more
Authors:
Publication Year: 1996
DOI: https://doi.org/10.1002/(sici)1097-461x(1996)58:2<133::aid-qua2>3.0.co;2-z
Abstract: When conventional self-consistent © 1996 John Wiley & Sons, Inc. field equations for large systems, the time required rises matrix as the third power of the size of the system. algebra A consequence of this is that self-consistent calculations of large is systems such as enzymes are impractical. By using Show more
Authors:
Publication Year: 2016
DOI: https://doi.org/10.1039/c6cp03784d
Abstract: An energy into listed above. These contributions moreover all have non-trivial complete basis as set limits. We apply the EDA to the water dimer, many the T-shaped and parallel-displaced benzene dimer, the p-biphthalate dimer "anti-electrostatic" interpretable hydrogen bonding complex, the biologically relevant binding of adenine and contributions thymine in stacked Show more
Authors:
Publication Year: 1963
DOI: https://doi.org/10.1103/revmodphys.35.457
Abstract: Not available
Authors:
Publication Year: 2008
DOI: https://doi.org/10.1063/1.2912041
Abstract: A new is is introduced. COVPs provide a simple description of intermolecular electron proposed transfer effects in terms of just a few localized orbitals. to ALMO CTA is applied to understand fundamental aspects of donor-acceptor measure interactions in borane adducts, synergic bonding in classical and nonclassical the metal carbonyls, and Show more
Authors:
Publication Year: 1980
DOI: https://doi.org/10.1007/bf00574903
Abstract: Not available
Authors:
Publication Year: 2000
DOI: https://doi.org/10.1063/1.480730
Abstract: The concept in than OLMOs. More importantly, the so-called “delocalization tail” that plagues this OLMOs is not present in NOLMOs, showing that NOLMOs are paper. more compact and less oscillatory and capable of providing greater Given transferability in describing the electronic structure of molecules. We also a found that main Show more
Authors:
Publication Year: 2013
DOI: https://doi.org/10.1021/ct400793q
Abstract: A unified fourth for electronic structure calculations of atoms and molecules. moment, Pipek-Mezey, and Edmiston-Ruedenberg type localization schemes of molecular formalism orbitals through unitary optimization of the localizing transform matrix using and a recently proposed algorithm [ Abrudan ; et al. Signal its Processing 2009 , 89 , 1704 ]. Show more
Authors:
Publication Year: 1971
DOI: https://doi.org/10.1016/s0065-2199(08)60359-0
Abstract: Not available
Authors:
Publication Year: 2008
DOI: https://doi.org/10.1063/1.2905235
Abstract: A recently (2007)] for NMR spin-spin coupling constants employing two-component (spin-orbit) relativistic developed density functional theory along with scalar relativistic natural localized molecular analysis orbitals (NLMOs) and natural bond orbitals (NBOs) has been extended method for analyzing NMR shielding tensors. Contributions from a field-dependent basis [J. set (gauge-including atomic orbitals) Show more
Authors:
Publication Year: 2007
DOI: https://doi.org/10.1080/00268970701628209
Abstract: Natural localized correlation basis sets ranging from cc-pVDZ to aug-cc-pVQZ. This allows one calculations. to define the local correlation methods more uniquely than with For previous methods. a test set of 30 molecules it molecular is shown that the results obtained with NLMOs and Pipek–Mezey orbitals localization are very similar. Show more
Authors:
Publication Year: 2008
DOI: https://doi.org/10.1063/1.2884725
Abstract: A hybrid large high-level calculation becomes independent of the molecular size, and it molecular is demonstrated that O(1) scaling can be achieved. Illustrative applications systems are presented and the convergence of the results with respect is to the size of the regions is investigated for reaction proposed. energies, barrier heights, Show more
Authors:
Publication Year: 1965
DOI: https://doi.org/10.1063/1.1701520
Abstract: Using a determined MO-overlap populations. In the case of the HF molecule, the for localized orbitals are also determined for the exact self-consistent-field wavefunction minimal-basis-set and, the transformation from canonical to localized molecular orbitals is LCAO—SCF found to be almost identical with that in the minimal-basis-set wavefunctions approximation. Implications of Show more
Authors:
Publication Year: 1974
DOI: https://doi.org/10.1063/1.1681683
Abstract: The Edmiston-Ruedenberg a based on it is defined which successfully resolves structural ambiguities number to which the standard two-orbital transformation procedure is subject. The of Boys and ER localization methods are in at least qualitative boron agreement for all molecules except 1,2-C2B4H6, where the Boys localization hydrides yields a structure Show more
Authors:
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