in this study, we present the work on the physicochemical interaction between the anti-cancer alkaloidberberine (brb) and dna with the purpose of designing drugs that interact more with dna. molecularmodeling on the complex formed between berberine and dna presented that this complex was undeniablyfully able of participating in the formation of a stable intercalation site. besides, the molecula...

in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...

the quantum transport computations have been carried on four different width of zigzag graphene using a nonequilibrium green’s function method combined with density functional theory. the computed properties are included transmittance spectrum, electrical current and quantum conductance at the 0.3v as bias voltage.  the considered systems were composed from one-layer graphene sheets differing w...

Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, algorithms designed to solve the Schr\"odinger equation with wavefunction formalism. It is yet limited small systems, their size by number of qubits available. Computations on large systems rely mainly mean-field-type approaches such density functional theory, which no advantage has envisioned so fa...

In this paper we present development work carried out on Quantum ESPRESSO [1] software package within PRACE-1IP. We describe the different activities performed to enable the Quantum ESPRESSO user community to challenge frontiers of science running extreme computing simulation on European Tier-0 system of current and next generation. There main sections are described: 1) the improvement of paral...