Results 301 to 310 of about 7,132,675 (320)
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Acta Crystallographica Section A Foundations of Crystallography, 1991
Map interpretation remains a critical step in solving the structure of a macromolecule. Errors introduced at this early stage may persist throughout crystallographic refinement and result in an incorrect structure.
T. Jones +4 more
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Map interpretation remains a critical step in solving the structure of a macromolecule. Errors introduced at this early stage may persist throughout crystallographic refinement and result in an incorrect structure.
T. Jones +4 more
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
, 1999We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange.
C. Adamo, V. Barone
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, 1994
: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio.
P. Stephens +3 more
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: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio.
P. Stephens +3 more
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Effect of the damping function in dispersion corrected density functional theory
Journal of Computational Chemistry, 2011It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results.
S. Grimme, S. Ehrlich, L. Goerigk
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A New Mixing of Hartree-Fock and Local Density-Functional Theories
, 1993Previous attempts to combine Hartree–Fock theory with local density‐functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency,
A. Becke
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas.
Physical Review B (Condensed Matter), 1986Langreth and Mehl (LM) and co-workers have developed a useful spin-density functional for the correlation energy of an electronic system. Here the LM functional is improved in two ways: (1) The natural separation between exchange and correlation is made,
J. Perdew
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Multivariate Density Estimation, Theory, Practice and Visualization
, 1992Representation and Geometry of Multivariate Data. Nonparametric Estimation Criteria. Histograms: Theory and Practice. Frequency Polygons. Averaged Shifted Histograms. Kernel Density Estimators.
D. W. Scott
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Model-Based Clustering, Discriminant Analysis, and Density Estimation
, 2002Cluster analysis is the automated search for groups of related observations in a dataset. Most clustering done in practice is based largely on heuristic but intuitively reasonable procedures, and most clustering methods available in commercial software ...
C. Fraley, A. Raftery
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Design of capacity-approaching irregular low-density parity-check codes
IEEE Transactions on Information Theory, 2001We design low-density parity-check (LDPC) codes that perform at rates extremely close to the Shannon capacity. The codes are built from highly irregular bipartite graphs with carefully chosen degree patterns on both sides. Our theoretical analysis of the
T. Richardson +2 more
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Type, Density, and Location of Immune Cells Within Human Colorectal Tumors Predict Clinical Outcome
Science, 2006The role of the adaptive immune response in controlling the growth and recurrence of human tumors has been controversial. We characterized the tumor-infiltrating immune cells in large cohorts of human colorectal cancers by gene expression profiling and ...
J. Galon +15 more
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