Publications de Brijesh Kumar Mishra

Computational Chemistry Investigation Of The Bromide-Catalyzed Formation Of Ndma From N,N-Dimethylsulfamide During Ozonation

Jeremy Samuel Arey, Urs von Gunten, Daniela Trogolo, Brijesh Kumar Mishra, Michèle Bernadette Heeb

Royal Soc Chemistry2016

Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: Quantum chemical insights into a bromide-catalyzed pathway

Urs von Gunten, Jeremy Samuel Arey, Daniela Trogolo, Michèle Bernadette Heeb, Brijesh Kumar Mishra

During ozonation of drinking water, the fungicide metabolite NN-dimethyIsulfamide (DMS) can be transformed into a highly toxic product, N-nitrosodimethylamine (NDMA). We used quantum chemical computations and stopped-flow experiments to evaluate a chemical ...

Amer Chemical Soc2015

"Gold standard" coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach

Brijesh Kumar Mishra

Due to high scaling order of MP2 and CCSD(T) methods, it is either difficult or at times even impossible to treat even moderately sized molecular systems with elaborate basis sets such as aug-cc-pVXZ (X = D, T, Q). In the present work, several structures o ...

2011

Stacking and spreading interaction in N-heteroaromatic systems

Jeremy Samuel Arey, Brijesh Kumar Mishra

π−π interactions in heteroaromatic systems are ubiquitous in biological systems. In the present study, stabilization energies of stacked and hydrogen-bonded dimers of N-heteroaromatic systems (pyridine, pyrazine, sym-triazine, and sym-tetrazine) have been ...

American Chemical Society2010