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Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Nicolas Sawaya, Dmitrij Rappoport, Daniel Tabor, Alan Aspuru-Guzik
Version undefined posted 15 August 2017
Posted
Aug 15, 2017
10.26434/chemrxiv.5309617.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Andrey B. Sharapov, Geoffrey Hutchison
Version undefined posted 16 August 2017
Posted
Aug 16, 2017
10.26434/chemrxiv.5313478.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Gen Hayase, Yasutaka Ohya
Version undefined posted 24 August 2017
Posted
Aug 24, 2017
10.26434/chemrxiv.5336200.v1
 
Category: Materials Science
,
Working Paper
, Title:

Liquid Marble Interaction Gate for Collision-Based Computing

, Authors: 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
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exploration of Bis(Arylimidazole) Iridium Picolinate Complexes

, Authors: 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
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excitonic Coupled-cluster Theory: Part II, Electronic Hamiltonian

, Authors: Anthony Dutoi, Yuhong Liu
Version undefined posted 28 August 2017
Posted
Aug 28, 2017
10.26434/chemrxiv.5330794.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excitonic Coupled-cluster Theory: Part I, General Formalism

, Authors: Yuhong Liu, Anthony Dutoi
Version undefined posted 28 August 2017
Posted
Aug 28, 2017
10.26434/chemrxiv.5330773.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning

, Authors: Jack D. Evans, François-Xavier Coudert
Version undefined posted 29 August 2017
Posted
Aug 29, 2017
10.26434/chemrxiv.5349151.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: 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
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Arijit Bag, Unmesh Dutta Chowdhury
Version undefined posted 31 August 2017
Posted
Aug 31, 2017
10.26434/chemrxiv.5356237.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Weihua Hu, De-Quan Yang, Edward Sacher
Version undefined posted 31 August 2017
Posted
Aug 31, 2017
10.26434/chemrxiv.5356327.v1
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Robert Luxenhofer, Juliane Ulbricht, Moritz Faust
Version undefined posted 31 August 2017
Posted
Aug 31, 2017
10.26434/chemrxiv.5358079.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dynamical Electron Correlation Within Hartree-Fock Limitation

, Authors: Arijit Bag
Version undefined posted 31 August 2017
Posted
Aug 31, 2017
10.26434/chemrxiv.5357404.v1
 
Category: Materials Science
,
Working Paper
, Title:

Influence of inversion on Mg mobility and electrochemistry in spinels

, Authors: 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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