24 citations · 74 across the 14 of their papers we have counts for
12 papers · 1 filter
In Silico Investigations on the Potential Inhibitors for COVID-19 Protease
Ambrish Kumar Srivastava, Abhishek Kumar, Gargi Tiwari +2
A novel strain of coronavirus, namely, COVID-19 has been identified in Wuhan city of China in December 2019. There are no specific therapies available and investigations regarding…
Oriented External Electric Field Modulated Second-Order Nonlinear Optical Response and Visible Transparency in Hexalithiobenzene
Ambrish Kumar Srivastava
Oriented external electric fields (OEEFs) offer a unique opportunity to tune certain activity of molecules by orienting the alignment of the electric field along the specific axis.…
MC6Li6 (M = Li, Na and K): A New Series of Aromatic Superalkalis
Ambrish Kumar Srivastava
Organic superalkalis are carbon-based species possessing lower ionization energy than alkali atom. In the quest for new organic superalkalis, we study the MC6Li6 (M = Li, Na, and K…
OxH2x+1+ Clusters: A New Series of Non-Metallic Superalkali Cations by Trapping H3O+ into Water
Ambrish Kumar Srivastava
The term superalkali refers to the clusters with lower ionization energy than alkali atoms. Typical superalkali cations include a central electronegative core with excess metal lig…
Design of NnH3n+1+ Series of Non-Metallic Superalkali Cations
Ambrish Kumar Srivastava
The species with lower ionization energy than alkali atoms are referred to as superalkalis. Typical superalkalis include a central electronegative core with excess metal ligands. W…
CO2-Activation and Enhanced Capture by C6Li6: A Density Functional Approach
Ambrish Kumar Srivastava
The capture and storage of CO2, a major component of greenhouse gases, are crucial steps that can positively impact the global carbon balance. The capture of CO2 has been difficult…
Organic Superalkalis with Closed-Shell Structure and Aromaticity
Ambrish Kumar Srivastava
Benzene (C6H6) and polycyclic hydrocarbons such as naphthalene (C10H8), anthracene (C14H10) and coronene (C24H12) are well known aromatic organic compounds. We study the substituti…
Reduction of Nitrogen Oxides (NOx) by Superalkalis
Ambrish Kumar Srivastava
NOx are major air pollutants, having negative impact on environment and consequently, human health. We propose here the single-electron reduction of NOx (x = 1, 2) using superalkal…
Application of Superhalogens in the Design of Organic Superconductors
Ambrish K. Srivastava, Abhishek Kumar, Sugriva N. Tiwari +1
Bechgaard salts, (TMTSF)2X (TMTSF = tetramethyl tetraselenafulvalene and X = complex anion), form the most popular series of organic superconductors. In these salts, TMTSF molecule…
Alkalized Borazine: A Simple Recipe to Design Superalkali Species
Ambrish Kumar Srivastava, Neeraj Misra
We propose a simple yet effective route to the design of superalkalis, by successive alkali metal substitution in borazine (B3N3H6). Using Li atoms, our density functional calculat…
Superhalogens as Building Blocks of Complex Hydrides for Hydrogen Storage
Ambrish Kumar Srivastava, Neeraj Misra
Superhalogens are species whose electron affinity (EA) or vertical detachment energy (VDE) exceed to those of halogen. These species typically consist of a central electropositive…
Designing New Electrolytes for Lithium Ion Batteries Using Superhalogen Anions
Ambrish Kumar Srivastava, Neeraj Misra
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detac…