Track topics on Twitter Track topics that are important to you
We report benchmark calculations of the correlation matrix renormalization (CMR) approach for 23 molecules in the well-established G2 molecule set. This subset represents molecules with spin-singlet ground state in a variety of chemical bonding and coordination environments. The QUAsi-atomic Minimal Basis-set Orbitals (QUAMBOs) are used as local orbitals in both CMR and full configuration interaction (FCI) calculations for comparison. The results obtained from the calculations are also compared with available experimental data. It is shown that the CMR method produces binding and dissociation energy curves in good agreement with the QUAMBO-FCI calculations as well as experimental results. The CMR benchmark calculations yield a standard deviation of 0.09 Å for the equilibrium bond length and 0.018 Hartree/atom for the formation energy, with a gain of great computational efficiency which scales like Hartree-Fock method.
This article was published in the following journal.
Name: Journal of physics. Condensed matter : an Institute of Physics journal
In this study, the third-order Møller-Plesset perturbation (MP3) theory using the resolution of the identity (RI) approximation was combined with the fragment molecular orbital (FMO) method to effici...
In this article, the cluster-in-molecule (CIM) local correlation approach for periodic systems with periodic boundary condition has been developed, which allows electron correlation calculations of va...
Most recently, theoretical calculations predicted the stability of a novel two-dimensional phosphorus honeycomb lattice named blue phosphorus. Here, we report on the growth of blue phosphorus on Au(11...
The numerical renormalization group (NRG) is tailored to describe interacting impurity models in equilibrium, but it faces limitations for steady-state nonequilibrium, arising, e.g., due to an applied...
Accounting for zero-point energy in the initial conditions of classical trajectory calculations of time correlation functions require sampling from a quantized phase space distribution, which is often...
Dosing of nutrition in PICUs is mainly based on patient weight and assumptions on clinical status. There is however poor correlation between these calculations and actual energy consumptio...
The aim of this study is to evaluate the effects of different matricing techniques either sectional matrix or circumferential matrix on reproduction of optimum proximal contacts and contou...
Subepithelial connective tissue grafts (SCTG) are accepted as the gold standard in covering denuded root surfaces. Combining enamel matrix derivatives (EMD) with periodontoplasic surgical ...
Insulin is normally not bioavailable when taken through the oral route, as degradation of the molecule may occur both in the ventricle and in the intestine. Oral administration with uptak...
The purpose of this study is to evaluate the usefulness of fentanyl matrix by assessing patients' satisfaction when administrating fentanyl matrix, a background pain treatment, and a break...
Math calculations done for preparing appropriate doses of medicines, taking into account conversions of WEIGHTS AND MEASURES. Mistakes are one of the sources of MEDICATION ERRORS.
A serine endopeptidase found primarily in the EXTRACELLULAR MATRIX. It has specificity for cleavage of a variety of substrates including PRORENIN, pro-membrane type-1 matrix metalloproteinase, and NEURAL CELL ADHESION MOLECULE L1.
A mass spectrometric technique that is used for the analysis of large biomolecules. Analyte molecules are embedded in an excess matrix of small organic molecules that show a high resonant absorption at the laser wavelength used. The matrix absorbs the laser energy, thus inducing a soft disintegration of the sample-matrix mixture into free (gas phase) matrix and analyte molecules and molecular ions. In general, only molecular ions of the analyte molecules are produced, and almost no fragmentation occurs. This makes the method well suited for molecular weight determinations and mixture analysis.
The method of measuring the dispersion of an optically active molecule to determine the relative magnitude of right- or left-handed components and sometimes structural features of the molecule.
A method of detection of the number of cells in a sample secreting a specific molecule. Wtih this method a population of cells are plated over top of the immunosorbent substrate that captures the secreted molecules.
Collaborations in biotechnology
Commercial and academic collaborations are used throughout the biotechnology and pharmaceutical sector to enhance research and product development. Collaborations can take the form of research and evaluation agreements, licensing, partnerships etc. ...