Results 91 to 100 of about 1,178,724 (376)

Bayesian Self‐Optimization for Telescoped Continuous Flow Synthesis

Angewandte Chemie International Edition, Volume 62, Issue 3, January 16, 2023., 2023
An autonomous continuous flow platform for the rapid development of multistep synthetic pathways is reported. New multipoint sampling and Bayesian optimization techniques were combined, enabling simultaneous identification of optimum reaction conditions within a pharmaceutical process. The short optimization times achieved are promising for development
Adam D. Clayton, Edward O. Pyzer‐Knapp, Mark Purdie, Martin F. Jones, Alexandre Barthelme, John Pavey, Nikil Kapur, Thomas W. Chamberlain, A. John Blacker, Richard A. Bourne   +9 more
wiley   +1 more source

Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design [PDF]

International Journal of Quantum Chemistry, Volume 114, Issue 13, pages 823-837, 5 July 2014, 2014
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional quantum chemical approaches predict the properties of a predefined molecular structure, the goal of inverse quantum
arxiv   +1 more source

Asymmetric synthesis of highly substituted spiro[2H‐pyrrole‐2,3‐succinimide] derivatives by copper‐catalyzed post‐Ugi reactions

Advanced Synthesis &Catalysis, Accepted Article.
Herein we present a novel one‐por methodology for the synthesis of enantioenriched 2H‐pyrrolespirosuccinimides by copper‐catalyzed reactions on Ugi adducts derived from enantiopure α‐alkylbenzyl amines through a chirality transfer process. We have proposed a mechanism supported by density functional theory (DFT) calculations, where a hydrogen radical ...
Maria Garcia Valverde, Javier Gómez-Ayuso, Israel Carreira-Barral, Roberto Quesada   +3 more
wiley   +1 more source

Predicting Collagen Triple Helix Stability through Additive Effects of Terminal Residues and Caps

Angewandte Chemie International Edition, Volume 62, Issue 3, January 16, 2023., 2023
Collagen model peptides are like a construction set. The stability of collagen triple helices is critically determined by the frame, terminal residues, capping groups, and their charge state. The effects are additive and can be used to predict the melting temperatures of new collagen trimers.
Tomas Fiala, Emilia P. Barros, Rahel Heeb, Sereina Riniker, Helma Wennemers   +4 more
wiley   +1 more source

The Sustainable Management of Metals: An Analysis of Global Research [PDF]

, 2018
The objective of this study was to analyze research trends in the field of sustainable management of metals on a global level between 1993 and 2017. To do so, a bibliometric analysis was carried out on a total of 6967 articles.
Aznar Sánchez, José Ángel, García Gómez, José Joaquín, López Serrano, María J., Velasco Muñoz, Juan Francisco   +3 more
core   +1 more source

Photochemical Preparation of (Aza‐)Indolines: Diastereoselective Synthesis and Polarity Reversal Strategy

Advanced Synthesis &Catalysis, Accepted Article.
Herein, we present the first light‐mediated, diastereoselective de novo synthesis for 2,3‐substituted indolines, a privileged scaffold in pharmaceuticals. The protocol was tested with various aryl and alkyl groups, maintaining high yields up to 85% across different substituents.
Julian Melder, Maxi Heldner, Julia Svetličić, Abdinasir Adow, Frank Rominger, Matthias Rudolph, Guenter Helmchen, A. Stephen K. Hashmi   +7 more
wiley   +1 more source

Structural Influence of Lone Pairs in GeP2N4, a Germanium(II) Nitridophosphate

Angewandte Chemie International Edition, Volume 62, Issue 3, January 16, 2023., 2023
With the discovery of the first germanium(II) nitridophosphate, GeP2N4, we present a way to use the stereochemical influence of lone pairs to modify crystal structures. This approach could be applied to other literature‐known nitridophosphates by cation exchange, altering the crystal structures and thus further increasing their already widespread ...
Sebastian J. Ambach, Cody Somers, Tristan de Boer, Lucien Eisenburger, Alexander Moewes, Wolfgang Schnick   +5 more
wiley   +1 more source

Scientometric portrait of T. S. West [PDF]

, 1995
T. S. West, the internationally well known analytical chemist has been widely recognised as a very successful scientist. His research productivity and collaboration pattern were analysed by years, papers, authorships, and authorwise productivity.
Kalyane, V. L., Munnolli, S. S.
core   +1 more source

Analytical Hartree-Fock gradients for periodic systems [PDF]

arXiv, 2000
We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.
arxiv  

Theory of ionic liquids with polarizable ions on a charged electrode [PDF]

arXiv, 2021
We formulate a general mean-field theory of a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new analytical expression for electric double layer differential capacitance determining it as an absolute value of the ratio ...
arxiv