Archive August 2017

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Physical Chemistry

Working Paper

Excitonics: A universal set of binary gates for molecular exciton processing and signaling

Nicolas Sawaya, Dmitrij Rappoport, Daniel Tabor, Alan Aspuru-Guzik

Version undefined posted 15 August 2017

Posted

Aug 15, 2017

10.26434/chemrxiv.5309617.v1

Theoretical and Computational Chemistry

Working Paper

Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory

Andrey B. Sharapov, Geoffrey Hutchison

Version undefined posted 16 August 2017

Posted

Aug 16, 2017

10.26434/chemrxiv.5313478.v1

Theoretical and Computational Chemistry

Working Paper

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Benjamin Sanchez-Lengeling, Carlos Outeiral, Gabriel L. Guimaraes, Alan Aspuru-Guzik

Version undefined posted 17 August 2017

Posted

Aug 17, 2017

10.26434/chemrxiv.5309668.v3

Organic Chemistry

Working Paper

10-step Synthesis of 20-nor-Salvinorin A by Dynamic Strategic Bond Analysis

Jeremy Roach, Yusuke Sasano, Cullen Schmid, Saheem Zaidi, Vsevolod Katritch, Raymond Stevens, Laura Bohn, Ryan Shenvi

Version undefined posted 19 August 2017

Posted

Aug 19, 2017

10.26434/chemrxiv.5318188.v2

Materials Science

Working Paper

Facile fabrication of marshmallow-like gels as flexible thermal insulators and liquid nitrogen retention materials: Application to a cryopreserved embryo container

Gen Hayase, Yasutaka Ohya

Version undefined posted 24 August 2017

Posted

Aug 24, 2017

10.26434/chemrxiv.5336200.v1

Materials Science

Working Paper

Liquid Marble Interaction Gate for Collision-Based Computing

Thomas C. Draper, Claire Fullarton, Neil Phillips, Ben P. J. De Lacy Costello, Andrew Adamatzky

Version undefined posted 24 August 2017

Posted

Aug 24, 2017

10.26434/chemrxiv.5336401.v1

Inorganic Chemistry

Working Paper

Exploration of Bis(Arylimidazole) Iridium Picolinate Complexes

Aron Huckaba, sadig aghazada, iwan zimmermann, giulia grancini, natalia gasilova, pascal schouwink, mohammad khaja nazeeruddin

Version undefined posted 25 August 2017

Posted

Aug 25, 2017

10.26434/chemrxiv.5331460.v1

Biological and Medicinal Chemistry

Working Paper

Anacyclamide D8P, a prenylated cyanobactin from a Sphaerospermopsis sp. cyanobacterium

Joana Martins, Niina Leikoski, Matti Wahlsten, Joana Azevedo, Jorge Antunes, Jouni Jokela, Kaarina Sivonen, Vitor Vasconcelos, David P. Fewer, Pedro Leao

Version undefined posted 28 August 2017

Posted

Aug 28, 2017

10.26434/chemrxiv.5346739.v1

Theoretical and Computational Chemistry

Working Paper

Excitonic Coupled-cluster Theory: Part II, Electronic Hamiltonian

Anthony Dutoi, Yuhong Liu

Version undefined posted 28 August 2017

Posted

Aug 28, 2017

10.26434/chemrxiv.5330794.v2

Theoretical and Computational Chemistry

Working Paper

Excitonic Coupled-cluster Theory: Part I, General Formalism

Yuhong Liu, Anthony Dutoi

Version undefined posted 28 August 2017

Posted

Aug 28, 2017

10.26434/chemrxiv.5330773.v2

Theoretical and Computational Chemistry

Working Paper

Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning

Jack D. Evans, François-Xavier Coudert

Version undefined posted 29 August 2017

Posted

Aug 29, 2017

10.26434/chemrxiv.5349151.v1

Biological and Medicinal Chemistry

Working Paper

Development and application of a highly α2,6-selective pseudosialidase

Peter Both, Michel Riese, Christopher J. Gray, Kun Huang, Edward G. Pallister, Iaroslav Kosov, Louis P. Conway, Josef Voglmeir, Sabine L. Flitsch

Version undefined posted 31 August 2017

Posted

Aug 31, 2017

10.26434/chemrxiv.5336125.v1

Theoretical and Computational Chemistry

Working Paper

How toxicity of nanomaterials towards different species could be simultaneously evaluated: Novel multi-nano-read-across approach

Natalia Sizochenko, Alicja Mikolajczyk, Karolina Jagiello, Tomasz Puzyn, Jerzy Leszczynski, Bakhtiyor Rasulev

Version undefined posted 31 August 2017

Posted

Aug 31, 2017

10.26434/chemrxiv.5327677.v1

Theoretical and Computational Chemistry

Working Paper

Technique for generation of mixed frequency laser: A model study using LiAlH4 in FSMRCCSD linear response approach

Arijit Bag, Unmesh Dutta Chowdhury

Version undefined posted 31 August 2017

Posted

Aug 31, 2017

10.26434/chemrxiv.5356237.v1

Materials Science

Working Paper

Improving the Mechanical Durability of Superhydrophobic Coating by Deposition on to a Mesh Structure

Weihua Hu, De-Quan Yang, Edward Sacher

Version undefined posted 31 August 2017

Posted

Aug 31, 2017

10.26434/chemrxiv.5356327.v1

Polymer Science

Working Paper

Degradation of high molar mass poly(ethylene glycol), poly(2-ethyl-2-oxazoline) and poly(vinyl pyrrolidone) by reactive oxygen species

Robert Luxenhofer, Juliane Ulbricht, Moritz Faust

Version undefined posted 31 August 2017

Posted

Aug 31, 2017

10.26434/chemrxiv.5358079.v1

Theoretical and Computational Chemistry

Working Paper

Dynamical Electron Correlation Within Hartree-Fock Limitation

Arijit Bag

Version undefined posted 31 August 2017

Posted

Aug 31, 2017

10.26434/chemrxiv.5357404.v1

Materials Science

Working Paper

Influence of inversion on Mg mobility and electrochemistry in spinels

Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Alexander Urban, Shou-Hang Bo, Gerbrand Ceder

Version undefined posted 31 August 2017

Posted

Aug 31, 2017

10.26434/chemrxiv.5356042.v1

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