Search results for "State specific"
showing 5 items of 5 documents
Analytic gradients for the state-specific multireference coupled cluster singles and doubles model.
2009
The general theory of analytic energy gradients is presented for the state-specific multireference coupled cluster method introduced by Mukherjee and co-workers [Mol. Phys. 94, 157 (1998)], together with an implementation within the singles and doubles approximation, restricted to two closed-shell determinants and Hartree-Fock orbitals. Expressions for the energy gradient are derived based on a Lagrangian formalism and cast in a density-matrix notation suitable for implementation in standard quantum-chemical program packages. In the present implementation, we exploit a decomposition of the multireference coupled cluster gradient expressions, i.e., lambda equations and the corresponding dens…
Hybrid Chelator-Based PSMA Radiopharmaceuticals: Translational Approach
2021
(1) Background: Prostate-specific membrane antigen (PSMA) has been extensively studied in the last decade. It became a promising biological target in the diagnosis and therapy of PSMA-expressing cancer diseases. Although there are several radiolabeled PSMA inhibitors available, the search for new compounds with improved pharmacokinetic properties and simplified synthesis is still ongoing. In this study, we developed PSMA ligands with two different hybrid chelators and a modified linker. Both compounds have displayed a promising pharmacokinetic profile. (2) Methods: DATA5m.SA.KuE and AAZTA5.SA.KuE were synthesized. DATA5m.SA.KuE was labeled with gallium-68 and radiochemical yields of various…
The role of extracellular calcium in bone metastasis
2016
AbstractThis review summarizes the role of extracellular calcium, as found present in the bone tissue, in the process of bone metastasis.
Portfolio performance and the Euro: Prospects for new potential EMU members
2008
Abstract Entering the EMU removes currency risk for assets originating in the Euro area while diversification opportunities are likely reduced. Taking the perspective of an investor in one of the 12 countries that joined the EU in 2004–2007, we contrast actual optimal composition of international equity holdings against two artificial scenarios: costless hedging against exchange rate risk and presuming the local market to be part of the EMU. State specific optimal portfolios are determined from realized covariances for the period 2000–2006. Optimized risk is found smaller under currency unification and implied Sharp ratios signal significant benefits of EMU participation.
State-specific multireference coupled-cluster theory
2012
The multireference problem is considered one of the great challenges in coupled-cluster (CC) theory. Most recent developments are based on state-specific approaches, which focus on a single state and avoid some of the numerical problems of more general approaches. We review various state-of-the-art methods, including Mukherjee's state-specific multireference coupled-cluster (Mk-MRCC) theory, multireference Brillouin–Wigner coupled-cluster (MR-BWCC) theory, the MRexpT method, and internally contracted multireference coupled-cluster (ic-MRCC) theory. Related methods such as extended single-reference schemes [e.g., the complete active space coupled-cluster (CASCC) theory] and canonical transfo…