The electron-hole explicitly correlated Hartree-Fock method (eh-XCHF) is presented as a general strategy for investigation of electron-hole correlation and computation of electron-hole recombination probability. The eh-XCHF method is a variational method which uses explicitly correlated wavefunction that depends on the electron-hole inter-particle distances. It is shown that the explicitly corr...

The equation-of-motion coupled-cluster method for excited states with the singles-and-doubles model (CCSD) has been implemented for ansatz 2 of the explicitly correlated CCSD(R12) and CCSD(F12) methods as part of the program package Dalton. In this model, an orthonormal complementary auxiliary basis set is used for the resolution-of-identity approximation in order to calculate the three-electro...

Methylglyoxal (MGO) is an α-dicarbonyl compound present ubiquitously in the human body. MGO reacts with arginine residues in proteins and forms adducts such as hydroimidazolone and argpyrimidine in vivo. Previously, we showed that MGO-mediated modification of αA-crystallin increased its chaperone function. We identified MGO-modified arginine residues in αA-crystallin and found that replacing su...

9 Article history: 10 Received 18 January 2011 11 Received in revised form 5 July 2011 12 Accepted 1 November 2011 13 Available online xxxx 1456 17 JEL classification: 18 D72 19 D91 20 H31 21 R12 22

The dynamic response of polar nanoregions under an AC electric field was investigated by measuring the frequency dependence of the quadratic electro-optic (QEO) effect in a paraelectric KTa0.61Nb0.39O3 single crystal near the para-ferroelectric phase boundary (0 °C < T-Tc < 13 °C). The QEO coefficient R11 - R12 reached values as large as 5.96 × 10(-15) m(2)/V(2) at low frequency (500 Hz) and gr...

9 Article history: 10 Received 18 January 2011 11 Received in revised form 5 July 2011 12 Accepted 1 November 2011 13 Available online xxxx 1456 17 JEL classification: 18 D72 19 D91 20 H31 21 R12 22