ACS Editors’ Choice: Quantum Monte Carlo Calculations

This week: improved formalism for quantum Monte Carlo calculations of energy derivatives and properties, toxicokinetic and toxicodynamic modeling, pulsating polymer micelles — and more!

Each and every day, ACS grants free access to a new peer-reviewed research article from one of the Society’s journals. These articles are specially chosen by a team of scientific editors of ACS journals from around the world to highlight the transformative power of chemistry. Access to these articles will remain open to all as a public service.

Check out this week’s picks!
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Triquinanes and Related Sesquiterpenes Revisited Computationally: Structure Corrections of Hirsutanols B and D, Hirsutenol E, Cucumin B, Antrodins C–E, Chondroterpenes A and H, Chondrosterins C and E, Dichrocephone A, and Pethybrene

J. Org. Chem., Article ASAP
DOI: 10.1021/acs.joc.7b02018
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Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow–Slater Expansions

J. Chem. Theory Comput., Article ASAP
DOI: 10.1021/acs.jctc.7b00648
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Pulsating Polymer Micelles via ATP-Fueled Dissipative Self-Assembly

ACS Macro Lett., 2017, 6, pp 1151–1155
DOI: 10.1021/acsmacrolett.7b00649
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50th Anniversary Perspective: Polymers and Mixed Matrix Membranes for Gas and Vapor Separation: A Review and Prospective Opportunities

Macromolecules, Article ASAP
DOI: 10.1021/acs.macromol.7b01718
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PtRu Alloy Nanoparticles I. Physicochemical Characterizations of Structures Formed as a Function of the Type of Deposition and Their Evolutions on Annealing

J. Phys. Chem. C, Article ASAP
DOI: 10.1021/acs.jpcc.7b04434
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Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design

J. Med. Chem., Article ASAP
DOI: 10.1021/acs.jmedchem.7b00845
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Can Toxicokinetic and Toxicodynamic Modeling Be Used to Understand and Predict Synergistic Interactions between Chemicals?

Environ. Sci. Technol., Article ASAP
DOI: 10.1021/acs.est.7b02723
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If you have comments or questions for the author of this post, please e-mail: Axial@acs.org.