Quadrupole interaction in the solid halogens—a new (not final) look
H Haas - Hyperfine Interactions, 2010 - Springer
The nuclear quadrupole interaction in the molecular solids Cl 2, Br 2 and I 2 is reanalyzed
with the help of density functional calculations. Though the present formalism overestimates …
with the help of density functional calculations. Though the present formalism overestimates …
Theoretical investigation of nuclear quadrupole interactions in DNA at first-principles level
DN Mahato, A Dubey, RH Pink, RH Scheicher… - HFI/NQI 2007 …, 2008 - Springer
We have studied the nuclear quadrupole interactions (NQI) of the 14 N, 17 O and 2 H nuclei
in the nucleobases cytosine, adenine, guanine and thymine in the free state as well as when …
in the nucleobases cytosine, adenine, guanine and thymine in the free state as well as when …
Nuclear quadrupole interactions and electronic structure of BF3 ∙H2O complex
A Dubey, HP Saha, RH Pink, SR Badu, DN Mahato… - Hyperfine …, 2007 - Springer
This work deals with first-principles investigation of the electronic structure of the BF 3∙ H 2 O
complex which is important in catalysis of organic reactions and polymerization. The …
complex which is important in catalysis of organic reactions and polymerization. The …
Nuclear Quadrupole Interactions in Nuclear Quadrupole Resonance Detection of Energetic and Controlled Materials: Theoretical Study
R Pati, RH Pink, RH Scheicher, N Sahoo… - Applied Magnetic …, 2012 - Springer
There has been a growing interest in nuclear quadrupole resonance (NQR) techniques
useful for the detection of explosives and drugs in solid state systems. This paper uses the …
useful for the detection of explosives and drugs in solid state systems. This paper uses the …
First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules
DN Mahato, RH Pink, SR Badu, RH Scheicher… - HFI/NQI 2007 …, 2008 - Springer
The electronic structures and nuclear quadrupole interactions (NQI) of the 19 F*(I= 5/2) state
of 19 p nucleus in solid BP 3 are studied using the first-principles Hartree-Fock-Roothaan …
of 19 p nucleus in solid BP 3 are studied using the first-principles Hartree-Fock-Roothaan …
Applications of the Cluster Method for Biological Systems
RH Scheicher, M Pujari, KR Lata, N Sahoo… - Science and Technology …, 2010 - Elsevier
This Chapter deals with ab initio studies of Biological Systems treated as large clusters of
molecular and atomic entities. After a brief review of the theoretical background, with special …
molecular and atomic entities. After a brief review of the theoretical background, with special …