A survey of theoretical studies of charge transfer involving collisions of multiply-charged ions with atomic neutrals (H and He) is presented. The calculations utilized the quantum-mechanical molecular-orbital close-coupling (MOCC) approach where the requisite potential curves and coupling matrix elements have been obtained with the spin-coupled valence bond (SCVB) method. Comparison is made am...

The relationship between structure and inhibition activity on carbonic anhydrase I of a set of forty substituted 1,3,4-thiadiazoleand 1,3,4-thiadiazoline-disulfonamides has been investigated by using the Molecular Descriptors Family method. The molecular descriptors family has been generated starting with the information obtained from the compounds structure and the descriptors were calculated....

Abstract Within this work, we report the results of nuclear inelastic scattering experiments low-spin phase iron(II) mononuclear SCO complex Fe[HBpz 3 ] 2 and density functional theory based calculations performed on a model molecule complex. We show that calculated partial vibrational states structure single center which is linked by three pyrazole rings to borat in good accordance with experi...

Phototoxicity is of increasing concern since modern lifestyle is often associated with exposure to sunlight. Therefore characterizing the phototoxic potential of a compound early in its development is of utmost interest, especially for compounds likely to undergo sunlight exposure in skin. Traditioanly the phototoxic effect is modeled by using the E HOMO -E LUMO gap (energy difference between t...

We examined the published data for the binding affinity of typical ligands to the α-subtype of the human estrogen receptor with use of an approximate molecular orbital method applicable to interacting molecular clusters. An ab initio procedure for “molecular fragments” proposed recently to deal with such macromolecules as proteins was applied to the molecular orbital calculations. The receptor ...

While the Internet of things (IoT) promises to improve areas such as energy efficiency, health care, and transportation, it is highly vulnerable to cyberattacks. In particular, distributed denial-of-service (DDoS) attacks overload the bandwidth of a server. But many IoT devices form part of cyber-physical systems (CPS). Therefore, they can be used to launch “physical” denial-of-service attacks ...

While the Internet of things (IoT) promises to improve areas such as energy efficiency, health care, and transportation, it is highly vulnerable to cyberattacks. In particular, DDoS attacks work by overflowing the bandwidth of a server. But many IoT devices form part of cyber-physical systems (CPS). Therefore, they can be used to launch a “physical” denial-ofservice attack (PDoS) in which IoT d...

In this paper we analyze a new class of pulsing denialof-service (PDoS) attacks that could seriously degrade the throughput of TCP flows. During a PDoS attack, periodic pulses of attack packets are sent to a victim. The magnitude of each pulse should be significant enough to cause packet losses. We describe two specific attack models according to the timing of the attack pulses with respect to ...