Results 21 to 30 of about 24,900 (287)

Molecular quantum similarity using conceptual DFT descriptors

Journal of Chemical Sciences, 2005
This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ(r), shape function σ(r), the Fukui functions f+(r) and f−(r) and local softness s+(r) and s−(r).
Patrick Bultinck, Ramon Carbó-Dorca
openaire   +2 more sources

The corrosion inhibition of (2Z,2′Z)-4,4′-(1,2-phenylene bis(azanediyl))bis(4-oxobut-2-enoic acid) for carbon steel in acidic media using DFT

Egyptian Journal of Petroleum, 2019
A new synthesized sodium salt of [2Z,2′Z)-4,4′-(1,2-phenylene bis(azanediyl))bis(4-oxobut-2-enoic acid] (CI) is tested as corrosion inhibitor for carbon steel (CS) in 0.5 M H2SO4 solutions via electrochemical techniques.
K.M. Zohdy, A.M. El-Shamy, Atef Kalmouch, Elshafie A.M. Gad   +3 more
doaj   +1 more source

Halogen Bonds in Clathrate Cages: A Real Space Perspective [PDF]

, 2018
We thank the Spanish MINECO, grant CTQ2015-65790-P, and theFICYT ...
Costales Castro, María Aurora, Guevara Vela, José Manuel, Hernández Lamoneda, R., Martín Pendás, Ángel, Ochoa Resendiz, D.   +4 more
core   +2 more sources

Quantitative Structure and Activity Relationship Modeling Study of Corrosion Inhibitors: Genetic Function Approximation and Molecular Dynamics Simulation Methods

International Journal of Electrochemical Science, 2011
QSAR studies on the inhibition corrosion efficiencies of twenty three organic compounds on steel surface in hydrochloric acid solutions using several physicochemical descriptors and investigation of the adsorption of these compounds on the steel surface ...
K.F. Khaled, N.S. Abdel-Shafi
doaj   +1 more source

Big-Data-Driven Materials Science and its FAIR Data Infrastructure [PDF]

, 2019
This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chances are discussed.
A Agrawal, A Gulans, A Jain, A Jain, A Rahman, A Seko, A Siebes, A Ziletti, AH Larsen, AK Singh, AP Bartók, AP Bartók, BJ Alder, BJ Alder, BJ Alder, BR Goldsmith, C Draxl, C Draxl, CE Calderon, Claudia Draxl, D Lazer, DL Donoho, EJ Candro, EJ Candès, EJ Candès, ER Scerri, F Faber, F Herrera, G Kresse, GE Hinton, GE Hinton, IJ Nelson, IY Zhang, J Enkovaara, J Pearl, J Pizzi, J Saal, JC Slater, JC Slater, JC Slater, JC Slater, JC Slater, JH Friedman, K Hansen, K Hansen, K Lejaeghere, K Reuter, KF Garrity, KT Schütt, L Hedin, LM Ghiringhelli, LM Ghiringhelli, LM Ghiringhelli, M Atzmueller, M Rupp, MD Wilkinson, MJ Setten van, MT Yin, N Metropolis, Nature editorial, NV Chawla, P Blaha, P Hohenberg, P Pyykkö, R Ouyang, R Tibshirani, S Curtarolo, S Lorenz, S Lorenz, TB Blank, V Blum, VL Moruzzi, W Duivesteijn, W Kohn, Y Zhang   +74 more
core   +3 more sources

Quantum Molecular Descriptors of 6-Thioguanine Adsorbed PPy-PNVK Conducting Polymer: A DFT Analysis

Asian Journal of Chemistry, 2023
6-Thioguanine (6-TG) is an important drug to cure cancer with fierce adverse effects on human being, necessitating its frequent monitoring. Present work reports the computational analysis of a copolymer (PPy-PNVK), synthesized using polypyrrole (PPy) and poly(9-vinyl carbazole) (PNVK) host polymers.
Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, Anurag Srivastava   +4 more
openaire   +1 more source

Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning

, 2021
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry and materials science, but limited by the cost of accurate and precise simulations.
Goeßmann, A., Langer, M., Rupp, M.
core   +2 more sources

QSAR study for carcinogenicity in a large set of organic compounds [PDF]

, 2012
In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto, Comelli, Nieves Carolina, Duchowicz, Pablo Román, Ortiz, Erlinda del Valle   +3 more
core   +2 more sources

QSAR modeling of antimalarial activity of urea derivatives using genetic algorithm–multiple linear regressions

Journal of Saudi Chemical Society, 2016
A quantitative structure–activity relationship (QSAR) was performed to analyze antimalarial activities of 68 urea derivatives using multiple linear regressions (MLR).
Abolghasem Beheshti, Eslam Pourbasheer, Mehdi Nekoei, Saadat Vahdani   +3 more
doaj   +1 more source

A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2) [PDF]

, 2018
Indexación: Scopus.A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the ...
Candia, L.G., Ghamami, S., Govindarajan, M., Lashgari, A., Romero, P.M., Salgado-Morán, G.   +5 more
core   +2 more sources