Results 161 to 170 of about 11,792 (181)

Studies on New Imidazo[2,1-b][1,3,4]thiadiazole Derivatives: Molecular Structure, Quantum Chemical Computational, and In silico Study of Inhibitory Activity Against Pim-1 Protein by using Molecular Modelling Methods and ADMET Profiling

Journal of Molecular Structure, 2023
Hussien Ahmed Khamees, Mahesh Sankanahalli Srinivas, Omantheswara Nagaraja, Mahendra Madegowda, Vindu Vahini M, Kumara Chaluvaiah, Jagadeesh Prasad Dasappa, Ismail Warad   +7 more
openaire   +1 more source

Synthesis, Single Crystal (XRD), Spectral Characterization (FT-IR, FT-Raman, 1HNMR, 13CNMR, 119Sn NMR), Computational (DFT), Quantum Chemical Modeling and Anticancer Activity Studies of Di(p-Bromobenzyl) (Dibromo) (1, 10-Phenanthroline) Tin (IV) Complex

SSRN Electronic Journal, 2021
A Latha, V Maheswari, K.P Manoj, N Elangovan, S Chandrasekar   +4 more
openaire   +1 more source

Quantum chemical perspective of coal molecular modeling: A review

Fuel, 2020
Kaushik Sen
exaly  

Degradation of di(2-ethyl hexyl) phthalate by Fusarium culmorum: Kinetics, enzymatic activities and biodegradation pathway based on quantum chemical modelingpathway based on quantum chemical modeling

Science of the Total Environment, 2016
Jorge García-Dávila, Maria Concepción Gutiérrez-Ruiz, Carmen Sanchez   +2 more
exaly  

Quantum chemical calculations and molecular modeling for methylene blue removal from water by a lignin-chitosan blend

International Journal of Biological Macromolecules, 2018
Mashallah Rezakazemi, Ahmad B Albadarin, Gavin M Walker   +2 more
exaly  

Glyphosate binding in soil as revealed by sorption experiments and quantum-chemical modeling

Science of the Total Environment, 2017
Ashour A Ahmed, Oliver Kuhn
exaly  

Hybrid HPC and quantum computing framework for multiscale modelling of chemical systems

Joseph C R Thacker, Mateusz Meller, Alberto Popescu, Andrew Patterson, Róbert Izsák, Vendel Szeremi, Thomas W Keal   +6 more
openaire   +1 more source

Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations

Computational Chemistry, 2014
Todor Dudev
exaly  

Modeling quantum optics of metasurfaces on the IBM quantum computer: the photon-transmon analogy (Conference Presentation)

2022
Cesare Soci, Nikolay I Zheludev
exaly  

Demonstration of a small programmable quantum computer with atomic qubits

Nature, 2016
S Debnath, Norbert M Linke, C Figgatt
exaly