Search Results

Pro-organic radical contrast agents (“pro-ORCAs”) for real-time MRI of pro-drug activation in biological systems

by Nguyen, Hung V.-T., Detappe, Alexandre, Harvey, Peter, Gallagher, Nolan, Mathieu, Clelia, Agius, Michael P., Zavidij, Oksana, Wang, Wencong, Jiang, Yivan, Rajca, Andrzej, Jasanoff, Alan, Ghobrial, Irene M., Ghoroghchian, P. Peter, Johnson, Jeremiah A.
Published in Polymer Chemistry (2020)

Molecular Modelling Based on TD-DFT Applied to UV Spectra of Coumarin Derivatives

by Ariefin, Mokhamat, Alfanaar, Rokiy
Published in Walisongo Journal of Chemistry (2023)

Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5"

by Felix Plasser
Published 2022

Prediction of Severity of Drug-Drug Interactions Caused by Enzyme Inhibition and Activation

by Alexander Dmitriev, Dmitry Filimonov, Alexey Lagunin, Dmitry Karasev, Pavel Pogodin, Anastasiya Rudik, Vladimir Poroikov
Published in Molecules (2019)

Synthesis of Novel Spirocyclohexyl Nitroxide for Use as Organic Radical Contrast Agent (ORCA) in MRI

by Ackerman, Elise
Published 2022

In Silico Molecular Docking Analysis of Karanjin against Alzheimer’s and Parkinson’s Diseases as a Potential Natural Lead Molecule for New Drug Design, Development and Therapy

by Charles Gnanaraj, Mahendran Sekar, Shivkanya Fuloria, Shasank S. Swain, Siew Hua Gan, Kumarappan Chidambaram, Nur Najihah Izzati Mat Rani, Tavamani Balan, Sarah Stephenie, Pei Teng Lum, Srikanth Jeyabalan, M. Yasmin Begum, Vivek Chandramohan, Lakshmi Thangavelu, Vetriselvan Subramaniyan, Neeraj Kumar Fuloria
Published in Molecules (2022)

A procedure for obtaining IR, Raman and NMR spectra of organic compounds by means of quantum mechanical calculations with the ORCA-5.0.3 software

by Parra Figueredo, José Gregorio, González, José, Perozo, Elizabeth, Iza, Peter
Published in Educación Química (2023)

Search for Novel Lead Inhibitors of Yeast Cytochrome bc1, from Drugbank and COCONUT

by Ozren Jović, Tomislav Šmuc
Published in Molecules (2021)

Análisis de buenas prácticas en la implementación de dos herramientas computacionales para el abordaje del tema Geometría Molecular en un curso de Química Orgánica a nivel universi...

by Rojas Salas, Otto
Published 2023

Enantioselective Synthesis of Succinimides by Michael Addition of 1,3-Dicarbonyl Compounds to Maleimides Catalyzed by a Chiral Bis(2-aminobenzimidazole) Organocatalyst

by Gómez Torres, Eduardo, Alonso, Diego A., Gómez Bengoa, Enrique, Nájera, Carmen
Published in European Journal of Organic Chemistry (2013)

Structural Assignment of Fluorocyclobutenes by 19 F NMR Spectroscopy – Comparison of Calculated 19 F NMR Shielding Constants with Experimental 19 F NMR Shifts

by Kučnirová, Kateřina, Šimůnek, Ondřej, Rybáčková, Markéta, Kvíčala, Jaroslav
Published in European Journal of Organic Chemistry (2018)

Partially Hydrogenated 7‐Oxa[5]helicenes and [5]Helicenes: Synthesis, Structures, and Dynamics

by Goel, Atul, Verma, Deepti, Pratap, Ramendra, Taneja, Gaurav, Hemberger, Yasmin, Knauer, Michael, Raghunandan, Resmi, Maulik, Prakas Ranjan, Ram, Vishnu Ji, Bringmann, Gerhard
Published in European Journal of Organic Chemistry (2011)

Solvent-Free Enantioselective Friedländer Condensation with Wet 1,1′-Binaphthalene-2,2′-diamine-Derived Prolinamides as Organocatalysts

by Bañón Caballero, Abraham, Guillena, Gabriela, Nájera, Carmen
Published in The Journal of Organic Chemistry (2013)

Solvent-Free Enantioselective Organocatalyzed Aldol Reactions

by Bañón Caballero, Abraham, Guillena, Gabriela, Nájera, Carmen
Published 2014

Data and Code for "A Machine Learning Approach for Bridging the Gap between Density Functional Theory and Coupled Cluster Energies"

by Ruth, Marcel
Published 2023

Möbius-Hückel topology switching in an expanded porphyrin cation radical as studied by EPR and ENDOR spectroscopy

by Möbius, Klaus, Plato, Martin, Klihm, Gudrun, Laurich, Christoph, Savitsky, Anton, Lubitz, Wolfgang, Szyszko, Bartosz, Stępień, Marcin, Latos-Grażyński, Lechosław
Published 2015

Data and Code for "Machine Learning for Bridging the Gap between Density Functional Theory and Coupled Cluster Energies"

by Ruth, Marcel
Published 2023

Möbius-Hückel topology switching in an expanded porphyrin cation radical as studied by EPR and ENDOR spectroscopy

by Möbius, Klaus, Plato, Martin, Klihm, Gudrun, Laurich, Christoph, Savitsky, Anton, Lubitz, Wolfgang, Szyszko, Bartosz, Stępień, Marcin, Latos-Grażyński, Lechosław
Published 2015

Uso de software de química cuántica para estudiar los conceptos en los mecanismos de reacción

by Álvarez Valencia, Lucia, Hernández Pérez, Isaías, Domínguez Soria, Víctor, González Torres, Julio
Published 2019

DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy

by Pushkarchuk, A. L., Bezyazychnaya, T. V., Potkin, V. I., Dikusar, E. A., Soldatov, A. G., Kilin, S. Ya, Nizovtsev, A. P., Kutsen, S. A., Pushkarchuk, V. A., Michels, Dominik L., Lyakhov, Dmitry, Kulchitsky, V. A.
Published in Nonlinear Phenomena in Complex Systems (2022)