the one-third paradigm of pbe0 density functional, pbe0-1/3, has shown to be a successful method for various properties. in this paper, the applicability of pbe0-1/3 is put into broader perspective for transition metals chemistry. as a comparative study, the performance of pbe0 and pbe0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

For millennia, transition metals have been exploited to inhibit bacterial growth. We report here the potentiation of the anti-bacterial activity of transition metals by organic acids. Strong synergy between low, non-toxic concentrations of transition metals and organic acids was observed with up to ~1000-fold higher inhibitory effect on bacterial growth. We show that organic acids shuttle trans...

Metals are essential for life, playing critical roles in all aspects of the central dogma of biology (e.g., the transcription and translation of nucleic acids and synthesis of proteins). Redox-inactive alkali, alkaline earth, and transition metals such as sodium, potassium, calcium, and zinc are widely recognized as dynamic signals, whereas redox-active transition metals such as copper and iron...

BORON INDUCED SURFACE MODIFICATION OF TRANSITION METALS by Raghasudha Vangaveti Boronizing is a thermo-chemical surface treatment of metals in which boron atoms diffuse into the metal substrate and form hard metallic borides. As a result of boronizing, several properties such as hardness, wear resistance, corrosion resistance, and high temperature oxidation resistance improve which make the met...

Strain and coordination effects in the adsorption on early transition metals were studied using density functional theory. We show that, in contrast to late transition metals, early transition metal surfaces with a less than half-filled local d-band exhibit lower adsorption energies upon lattice expansion and on low-coordinated sites, in agreement with predictions based on the d-band model. Thi...

A new functional low molecular-weight gelator (LMWG) based on crown-appended quaterthiophene was synthesized and investigated as a new alkali metal cation responsive material with enhanced fluorescence emission upon gel-to-sol phase transition.