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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Aug 31, 2017
10.26434/chemrxiv.5356042.v1
 
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