10 research outputs found
Formas de AlumĂnio em Solos Ăcidos Brasileiros com Teores Excepcionalmente Altos de Al3+ ExtraĂvel com KCI
LEAF TOTAL NITROGEN CONCENTRATION AS AN INDICATOR OF NITROGEN STATUS FOR PLANTLETS AND YOUNG PLANTS OF EUCALYPTUS CLONES
General Suggestions and Applications of Quantum Molecular Similarity Measures from ab initio Fitted Electron Densities
Relationships between Chromosome 7 Gain, MET Gene Copy Number Increase and MET Protein Overexpression in Chinese Papillary Renal Cell Carcinoma Patients
Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes
A novel Cu(II) Complex of Picolinate and 1,10-Phenanthroline: Preparation, Crystal Structure Determination, Spectroscopic Characterization and Nonlinear Optical Studies
Synthesis, experimental and theoretical characterization, and antimicrobial studies of some Fe(II), Co(II), and Ni(II) complexes of 2-(4,6-dihydroxypyrimidin-2-ylamino)naphthalene-1,4-dione
The GAMESS-UK electronic structure package: algorithms, developments and applications.
NoA description of the ab initio quantum chemistry package GAMESS-UK is presented. The package offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from closed-shell molecules through to the species involved in complex reaction mechanisms. The availability of a wide variety of correlation methods provides the necessary functionality to tackle a number of chemically important tasks, ranging from geometry optimization and transition-state location to the treatment of solvation effects and the prediction of excited state spectra. With the availability of relativistic ECPs and the development of ZORA, such calculations may be performed on the entire Periodic Table, including the lanthanides. Emphasis is given to the DFT module, which has been extensively developed in recent years, and a number of other, novel features of the program. The parallelization strategy used in the program is outlined, and detailed speedup results are given. Applications of the code in the areas of enzyme and zeolite catalysis and in spectroscopy are described