We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction theory for electron attachment (EA) ionization (IP) energies spectra (EA/IP-ADC(n), n = 2, 3). Our new EA/IP-ADC program features spin adaptation closed-shell systems, density fitting handling two-electron integral tensors, as well vectorized parallel tensor contractions. d...

Poly(ethylene oxide) (PEO) bonded stationary phase has been synthesized by a single and simple step reaction. glycol monomethyl ether p-toluene sulfonate) (tosylated-PEO, molecular weight 900, n ≈ 18) was chemically to 3-aminopropyl silica (TSKgel NH2-60, 5 µm particle size, 60 Å mean pore diameter). The prepared able separate polar compounds such as phenolics nucleobases in capillary liquid ch...

The wobble hypothesis does not discriminate between uracil and thymine. Methylation could favor further stabilization of uracil in the keto form. Thymine is present in keto form only and can pair up but with adenine. Uracil can easily construct the enol form; that is why it forms the U-G pair. In previous E-print I proposed an alternative to the wobble hypothesis [1]. According to my reviewers ...

We present a study of excited-state behavior of reduced flavin cofactors using femtosecond optical transient absorption spectroscopy. The reduced flavin cofactors studied were in two protonation states: flavin-adenine dinucleotide (FADH2 and FADH-) and flavin-mononucleotide (FMNH2 and FMNH-). We find that FMNH- exhibits multiexponential decay dynamics due to the presence of two bent conformers ...

While investigating the effects of structural analogues of thymine on the thymine-requiring strain of E&cherichia coli 15 T we noticed the presence in the bacterial deoxyribonucleic acid of a new base which we have identified as 6-methylaminopurine. Although 6-methylaminopurine is usually present in small amounts (2% of the adenine) in the deoxyribonucleic acid of E. coli 15 Tits relative propo...

CD spectroscopy and PAGE were used to cooperatively analyze melting conformers of DNA strands containing GA and TA dinucleotide repeats. The 20mer (GA)10 formed a homoduplex in neutral solutions containing physiological concentrations of salts and this homoduplex was not destabilized even in the terminal (GA)3 hexamers of (GA)3(TA)4(GA)3, although the central (TA)4 portion of this oligonucleoti...

Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark computations o...

The energies of the canonical (standard, amino-keto) and tautomeric (non-standard, imino-enol) charge-neutral forms of the adenine-thymine base pair (A-T and A*-T*, respectively) are calculated using density functional theory. The reaction pathway is then computed using a transition state search to provide the asymmetric double-well potential minima along with the barrier height and shape, whic...

Base sequence information can be stored in the local structure of right-handed double-helical DNA (B-DNA). The question arises as to whether a set of rules for the three-dimensional readout of the B-DNA helix can be developed. This would allow the design of synthetic molecules that bind DNA of any specific sequence and site size. There are four stages of development for each new synthetic seque...