Applying machine learning techniques to predict the properties of energetic materials
We present a proof of concept that machine learning techniques can be used to predict the
properties of CNOHF energetic molecules from their molecular structures. We focus on a …
properties of CNOHF energetic molecules from their molecular structures. We focus on a …
The combination of multi-approach studies to explore the potential therapeutic mechanisms of imidazole derivatives as an MCF-7 inhibitor in therapeutic strategies
Breast cancer covers a large area of research because of its prevalence and high frequency
all over the world. This study is based on drug discovery against breast cancer from a series …
all over the world. This study is based on drug discovery against breast cancer from a series …
Critical benchmarking of popular composite thermochemistry models and density functional approximations on a probabilistically pruned benchmark dataset of …
SK Das, S Chakraborty… - The Journal of Chemical …, 2021 - pubs.aip.org
First-principles calculation of the standard formation enthalpy, ΔH f (298 K), in such a large
scale as required by chemical space explorations, is amenable only with density functional …
scale as required by chemical space explorations, is amenable only with density functional …
Exploring the potential of FDA approved anti-diabetic drugs for repurposing against COVID-19: a core combination of multiple computational strategies and integrated …
The latest variant of coronavirus is omicron. The World Health Organization (WHO)
designated variation 'B. 1.1. 529'named omicron as a variant of concern (VOC) on 26 …
designated variation 'B. 1.1. 529'named omicron as a variant of concern (VOC) on 26 …
Crystal growth, spectroscopic, DFT computational and third harmonic generation studies of nicotinic acid
CRT Kumari, M Nageshwari, RG Raman… - Journal of Molecular …, 2018 - Elsevier
An organic centrosymmetric nicotinic acid (NA) single crystal has been grown employing
slow evaporation method in water. NA crystallizes in monoclinic system with centric space …
slow evaporation method in water. NA crystallizes in monoclinic system with centric space …
C–H bond strengths and acidities in aromatic systems: Effects of nitrogen incorporation in mono-, di-, and triazines
SW Wren, KM Vogelhuber, JM Garver… - Journal of the …, 2012 - ACS Publications
The negative ion chemistry of five azine molecules has been investigated using the
combined experimental techniques of negative ion photoelectron spectroscopy to obtain …
combined experimental techniques of negative ion photoelectron spectroscopy to obtain …
Comprehensive understanding of methyl 2-naphthyl ether molecule by Ab Initio calculation method
A Gokila - International Research Journal of Multidisciplinary …, 2023 - asianrepo.org
The development of the geometrical structure and vibrational wave numbers of Methyl 2-
Naphthyl Ether molecule (M2NE) are done with the help of ab initio HF-and Density …
Naphthyl Ether molecule (M2NE) are done with the help of ab initio HF-and Density …
Theoretical study on a novel high-energy density material 4, 6, 10, 12-tetranitro-5, 11-bis (nitroimino)-2, 8-dioxa-4, 6, 10, 12-tetraaza-tricyclo [7, 3, 0, 0 3, 7] dodecane
X Jin, B Hu, W Lu, S Gao, Z Liu, C Lv - RSC Advances, 2014 - pubs.rsc.org
A novel high-energy density material (HEDM) 4, 6, 10, 12-tetranitro-5, 11-bis (nitroimino)-2,
8-dioxa-4, 6, 10, 12-tetraaza-tricyclo [7, 3, 0, 03, 7] dodecane was designed and studied by a …
8-dioxa-4, 6, 10, 12-tetraaza-tricyclo [7, 3, 0, 03, 7] dodecane was designed and studied by a …
Theoretical studies of -NH2 and -NO2 substituted dipyridines
H Liu, F Wang, GX Wang, XD Gong - Journal of molecular modeling, 2012 - Springer
In this work, the experimental synthesized bipyridines 3, 3′-Dinitro-2, 2′-bipyridine
(DNBPy), 3, 3′-Dinitro-2, 2′-bipyridine-1, 1′-dioxide (DNBPyO), and (3-Nitro-2-pyridyl)(5 …
(DNBPy), 3, 3′-Dinitro-2, 2′-bipyridine-1, 1′-dioxide (DNBPyO), and (3-Nitro-2-pyridyl)(5 …
The study of a new pyran compound in two distinct environments: 0.5 M H2SO4 and 1.0 M HCl as inhibitor and combines experimental evaluations with computational …
The effects of 1.0 M hydrochloric acid (HCl) and 0.5 M sulphuric acid (H2SO4) were
evaluated for a new pyran derivative known as (E)-4-hydroxy-3-(3-hydroxy-4 …
evaluated for a new pyran derivative known as (E)-4-hydroxy-3-(3-hydroxy-4 …