Theory of relaxed density matrices: Application to second-order response properties

The evaluation of second derivatives of the electronic energy for nonvariational wave functions using an energy functional is discussed. It is shown that, in certain cases, the formation of the first-order relaxed density matrix leads to an efficient algorithm for the calculation of second-order response properties. Detailed formulas are given for second-order Møller–Plesset perturbation theory. © 1994 John Wiley & Sons, Inc.     

Sequencing of antisense DNA analogues by capillary gel electrophoresis with laser-induced fluorescence detection

A method using capillary gel electrophoresis with laser-induced fluorescence detection is described which permits complete sequence determination of antisense DNA analogues of unknown sequence. This method, originally created as a tool to confirm the sequence of antisense oligonucleotides being developed as therapeutic drugs, utilizes data collected under a range of experimental conditions described by the Ogston model as applied to gel electrophoresis. A linear relationship independent of experimental conditions between the relative electrophoretic migration time and the oligonucleotide base number was observed and is shown to be consistent with a simplified version of this model and can be used to facilitate the sequence determination.     

Synthesis and Reactions of Some New Pyrrolylfuro[2,3‐d]Pyrimidines and Pyrrolopyrazinofuropyrimidines

5‐Amino‐4‐methyl‐2‐phenyl‐6‐substitutedfuro[2,3‐d]pyrimidines ( 2a‐c ) were reacted with 2,5‐dimethoxytetrahydrfuran to afford the pyrrolyl derivatives 3a‐c . Compound 3a was chosen as intermediate for the synthesis of poly fused heterocycles incorporated furopyrimidines moiety 4–11 . Some of the synthesized compounds were screened for their antibacterial and antifungal activities.     

Sufficiency in Quantum Statistical Inference

This paper attempts to develop a theory of sufficiency in the setting of non-commutative algebras parallel to the ideas in classical mathematical statistics. Sufficiency of a coarse-graining means that all information is extracted about the mutual relation of a given family of states. In the paper sufficient coarse-grainings are characterized in several equivalent ways and the non-commutative analogue of the factorization theorem is obtained. As an application we discuss exponential families. Our factorization theorem also implies two further important results, previously known only in finite Hilbert space dimension, but proved here in generality: the Koashi-Imoto theorem on maps leaving a family of states invariant, and the characterization of the general form of states in the equality case of strong subadditivity. Supported by the EU Research Training Network Quantum Probability with Applications to Physics, Information Theory and Biology and Center of Excellence SAS Physics of Information I/2/2005. Supported by the Hungarian grant OTKA T032662