Zobrazeno 1 - 10
of 642
pro vyhledávání: '"Leszczynski"'
Publikováno v:
The Journal of Physical Chemistry A. 127:2688-2696
Autor:
Juganta K. Roy, Ravinder Kaur, Andrew Daniel, Alexandra Baumann, Qing Li, Jared H. Delcamp, Jerzy Leszczynski
Publikováno v:
The Journal of Physical Chemistry C. 126:11875-11888
Publikováno v:
Structural Chemistry. 33:1741-1753
The worldwide burden of coronavirus disease 2019 (COVID-19) is still unremittingly prevailing, with more than 440 million infections and over 5.9 million deaths documented so far since the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2)
Publikováno v:
Structural Chemistry. 34:23-31
Publikováno v:
The Journal of Physical Chemistry A. 125:8159-8167
The CO/CO2 conversion mechanism on the calcium ferrite (CFO) surface in chemical looping was explored by a computational study using the density functional theory approach. The CFO catalytic reaction pathway of 2CO + O2 → 2CO2 conversion has been e
Publikováno v:
Journal of Structural Chemistry. 62:938-946
A combined experimental and theoretical study on a new complex [NiL(NCS)], derived from the Schiff base ligand HL, (E)-2-methoxy-6-(((pyridin-2-ylmethyl)imino)methyl)phenol is described herein. X-ray structure reveals that metal center of the complex
Publikováno v:
The journal of physical chemistry. B. 126(32)
NTO (5-nitro-1,2,4-triazol-3-one), an energetic material used in military applications, may be released to the environment during manufacturing, transportation, storage, training, and disposal. A detailed investigation of the possible mechanism for a
Publikováno v:
Molecular Physics. 120
Publikováno v:
Structural Chemistry. 32:655-665
Quantum chemical computations using both density functional theory and coupled-cluster theory methods, in conjunction with a polarizable continuum model for treatment of structures in solution, were carried out on a series of small water anions [(H2O
Autor:
Danuta Leszczynska, Jerzy Leszczynski, Sergiy I. Okovytyy, Manoj K. Shukla, Leonid Gorb, Liudmyla K. Sviatenko
Publikováno v:
Structural Chemistry. 32:521-527
The DNAN (2,4-dinitroanisole), NTO (3-nitro-1,2,4-triazol-5-one), and NQ (nitroguanidine) are important insensitive energetic materials used in military applications. They may find their way to the environment during manufacturing, transportation, st