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Archive February 2020

2023
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Category: Energy
,
Working Paper
, Title:

Layered High-Entropy Oxide Structures for Reversible Energy Storage

, Authors: Junbo Wang, Yanyan Cui, Qingsong Wang, Kai Wang, Xiaohui Wang, David Stenzel, Abhishek Sarkar, Subramshu S. Bhattacharya, Robert Kruk, Horst Hahn, Torsten Brezesinski, Ben Breitung
Posted
Feb 03, 2020
10.26434/chemrxiv.11778390.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

NMR in Analysis of the Nutritional Value of Lipids from Muscles and Livers of Wild Amazonian Fishes with Different Eating Habits over Seasonal Variation

, Authors: Banny Correia, Gilberto Gaspar Duarte Ortin, Maiara da Silva Santos, Raquel Susana Torrinhas, Natalia Cristina Mor, Adalberto Luis Val, Ljubica Tasic
Posted
Feb 03, 2020
10.26434/chemrxiv.11771388.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-selective and Re-writable Labeling of DNA through Enzymatic, Reversible and Click Chemistries

, Authors: Andrew A. Wilkinson, Elodie Jagu, Krystian Ubych, Steven Coulthard, Ashleigh E. Rushton, Jack Kennefick, Qiang Su, Robert K. Neely, Paco Fernandez-Trillo
Posted
Feb 03, 2020
10.26434/chemrxiv.9939008.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory

, Authors: Jo Pi, Martina Stella, Nathalie Fernando, Aaron Lam, Anna Regoutz, Laura Ratcliff
Posted
Feb 03, 2020
10.26434/chemrxiv.11778882.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Coupled Redox and pH Processes with a Force Field-Based Approach: Applications to Five Different Systems

, Authors: Vinicius Cruzeiro, Gustavo Troiano Feliciano, Adrian Roitberg
Posted
Feb 03, 2020
10.26434/chemrxiv.11782188.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Carbon Nanotubes in Keeladi Potteries

, Authors: Manivannan Kokarneswaran, Prakash Selvaraj, Thennarasan Ashokan, Suresh Perumal, Pathikumar Sellappan, Durai Murugan Kandhasamy, Nagaboopathy Mohan, Vijayanand Chandrasekaran
Posted
Feb 03, 2020
10.26434/chemrxiv.11760216.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

, Authors: Kathryn Deeg, Daiane Damasceno Borges, Daniele Ongari, Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, Berend Smit
Posted
Feb 03, 2020
10.26434/chemrxiv.11782149.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrochemical Reduction of [Ni(Mebpy)3]2+. Elucidation of the Redox Mechanism by Cyclic Voltammetry and Steady-State Voltammetry in Low Ionic Strength Solutions.

, Authors: Koushik Barman, Martin A. Edwards, David P. Hickey, Christopher Sandford, Yinghua Qiu, rui gao, Shelley D. Minteer, Henry White
Posted
Feb 03, 2020
10.26434/chemrxiv.11782266.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nitrile-Substituted 2-(Oxazolinyl)-Phenols: Minimalistic Excited-State Intramolecular Proton Transfer (ESIPT)-Based Fluorophores

, Authors: Dominik Göbel, Daniel Duvinage, Tim Stauch, Boris Nachtsheim
Posted
Feb 03, 2020
10.26434/chemrxiv.11786196.v1
 
Category: Materials Science
,
Working Paper
, Title:

Autonomous flipping of azobenzene assemblies under light irradiation (II)

, Authors: Yoshiyuki Kageyama, Tomonori Ikegami, Shinnosuke Satonaga, Kazuma Obara, Hiroyasu Sato, Sadamu Takeda
Posted
Feb 03, 2020
10.26434/chemrxiv.11786088.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

What Can Digitization Do For Formulated Product Innovation and Development

, Authors: James McDonagh, William Swope, Richard L. Anderson, Michael Johnston, David J. Bray
Posted
Feb 03, 2020
10.26434/chemrxiv.11763864.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dethioacylation by Sirtuins 1–3: Considerations for Drug Design using Mechanism-based Sirtuin Inhibition

, Authors: Nima Rajabi, Alexander Lund Nielsen, Christian Adam Olsen
Posted
Feb 03, 2020
10.26434/chemrxiv.11339774.v2
 
Category: Materials Science
,
Working Paper
, Title:

Insights Into Defect Arrangements in Y-Doped BaZrO3 From Large-Scale First-Principles Thermodynamic Sampling: Association, Repulsion, Percolation, and Trapping

, Authors: Shusuke Kasamatsu, Osamu Sugino, Takafumi Ogawa, Akihide Kuwabara
Posted
Feb 03, 2020
10.26434/chemrxiv.11786286.v1
 
Category: Materials Science
,
Working Paper
, Title:

DNA Inspirited Rational Construction of Nonconventional Luminophores with Efficient and Color-Tunable Afterglow

, Authors: Yunzhong Wang, Saixing Tang, Yating Wen, Shuyuan Zheng, Bing Yang, Wang Zhang Yuan
Posted
Feb 03, 2020
10.26434/chemrxiv.11786448.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhanced Electrospray In-source Fragmentation for Higher Sensitivity Data Independent Acquisition and Autonomous METLIN Molecular Identification

, Authors: jingchuan xue, Xavier Domingo-Almenara, Carlos Guijas, Amelia Palermo, Markus Rinschen, H. Paul Benton, Gary Siuzdak
Posted
Feb 03, 2020
10.26434/chemrxiv.11755098.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Liquid-liquid extraction of succinate using a dicopper cryptate

, Authors: Riccardo Mobili, Sonia La Cognata, Francesca Merlo, Andrea Speltini, Massimo Boiocchi, Teresa Recca, Louis James Maher III, Valeria Amendola
Posted
Feb 04, 2020
10.26434/chemrxiv.11786784.v1
 
Category: Materials Science
,
Working Paper
, Title:

Taking Lanthanides out of Isolation: Tuning the Optical Properties of Metal-Organic Frameworks

, Authors: Samantha L. Anderson, Davide Tiana, Christopher Ireland, Gloria Capano, Maria Fumanal, Andrzej Gładysiak, Stavroula Kampouri, Aiman Rahmanudin, Néstor Guijarro, Kevin Sivula, Kyriakos Stylianou, Berend Smit
Posted
Feb 04, 2020
10.26434/chemrxiv.11787534.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Indium Hydroxide/Silver/Carbon Nanocomposite: Synthesis via Galvanic Reaction between In Nanoparticles and Silver Nitrate, Characterization and Its Photocatalytic Activity

, Authors: Pui Munn Wong, Teck Hock Lim, Joon Ching Juan, Jau Choy Lai
Posted
Feb 04, 2020
10.26434/chemrxiv.11788947.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrochemical-Based Serological Detection of Bovine Immunoglobulin G in Calves

, Authors: Caoimhe Robinson, Niamh Creedon, Riona sayers, emer kennedy, Alan O'Riordan
Posted
Feb 04, 2020
10.26434/chemrxiv.11793633.v1
 
Category: Materials Science
,
Working Paper
, Title:

The Role of Ru Passivation and Doping on the Barrier and Seed Layer Properties of Ru-Modified TaN for Copper Interconnects

, Authors: Suresh Natarajan, Cara-Lena Nies, Michael Nolan
Posted
Feb 04, 2020
10.26434/chemrxiv.11794260.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Thermally-Induced Dehydrogenative Coupling of Organosilanes and H-Terminated Silicon Quantum Dots onto Germanane Surfaces

, Authors: Haoyang Yu, Alyxandra Thiessen, Md Asjad Hossain, Marc Julian Kloberg, Bernhard Rieger, Jonathan G.C. Veinot
Posted
Feb 04, 2020
10.26434/chemrxiv.11794404.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bis(pentafluorophenyl)phenothiazylborane – A Pseudo Frustrated Radical Pair for the Catalytic Dehydrocoupling of Stannanes

, Authors: Jordan N. Bentley, Ekadashi Pradhan, Tao Zeng, Christopher B. Caputo
Posted
Feb 04, 2020
10.26434/chemrxiv.11796129.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Speeding Up Discovery of Auxetic Zeolite Frameworks by Machine Learning

, Authors: Romain Gaillac, Siwar Chibani, François-Xavier Coudert
Posted
Feb 04, 2020
10.26434/chemrxiv.11796150.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Hydroamination of Alkenes with Sulfonamides Enabled by Proton-Coupled Electron Transfer

, Authors: Casey B. Roos, Joachim Demaerel, David E. Graff, Robert Knowles
Posted
Feb 04, 2020
10.26434/chemrxiv.11796702.v1
 
Category: Catalysis
,
Working Paper
, Title:

Facile dissociation of molecular nitrogen using lanthanide surfaces: towards ambient temperature ammonia synthesis

, Authors: Jay Chan, Stephanie Lambie, Joe Trodahl, Denis Lefebvre, Maxime Le Ster, Ali Shaib, Felicia Ullstad, Simon Brown, Ben Ruck, Anna Garden, Franck Natali
Posted
Feb 04, 2020
10.26434/chemrxiv.11796513.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Homology Models of the Papain-Like Protease PLpro from Coronavirus 2019-nCoV

, Authors: Martin Stoermer
Posted
Feb 04, 2020
10.26434/chemrxiv.11799705.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Hysteresis in the Gas Sorption Isotherms of Metal-Organic Cages Accompanied by Subtle Changes in Molecular Packing

, Authors: Gavin Craig, Patrick Larpent, Hinano Urabe, alexandre legrand, Mickaele Bonneau, Shinpei Kusaka, Shuhei Furukawa
Posted
Feb 05, 2020
10.26434/chemrxiv.11798763.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Chemically Soldered Polyoxometalate Single-Molecule Transistor

, Authors: Chuanli Wu, Xiaohang Qiao, Craig M. Robertson, Simon Higgins, Chenxin Cai, Richard Nichols, Andrea Vezzoli
Posted
Feb 05, 2020
10.26434/chemrxiv.11763426.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

H–Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveil an Alternative Pathway to Dimethyl Sulfoxide.

, Authors: Zoi Salta, Jacopo Lupi, Vincenzo Barone, Oscar Ventura
Posted
Feb 05, 2020
10.26434/chemrxiv.11799096.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rapidly Forming Early Intermediate Structures Dictate the Pathway of Capsid Assembly

, Authors: Roi Asor, Christopher John Schlicksup, Zhongchao Zhao, Adam Zlotnick, Uri Raviv
Posted
Feb 05, 2020
10.26434/chemrxiv.11799573.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accessing Tunable Afterglows from Highly Twisted Organic AIEgens via Effective Through-Space Conjugation

, Authors: Shuyuan Zheng, Tianwen Zhu, Yunzhong Wang, Tianjia Yang, Wang Zhang Yuan
Posted
Feb 05, 2020
10.26434/chemrxiv.11604105.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis, Characterisation and Cytotoxic Activity Evaluation of New Metalsalen Complexes Based on the 1,2-bicyclo[2.2.2]octane Bridge

, Authors: Pierre Milbeo, François Quintin, Laure Moulat, Claude Didierjean, Jean Martinez, Xavier Bantreil, Monique Calmès, Frédéric Lamaty
Posted
Feb 05, 2020
10.26434/chemrxiv.11800257.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Homology Models of Coronavirus 2019-nCoV 3CLpro Protease

, Authors: Martin Stoermer
Posted
Feb 05, 2020
10.26434/chemrxiv.11637294.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Activation of CO2 on Copper Surfaces: The Synergy Between Electric Field, Surface Morphology and Excess Electrons

, Authors: Amin Jafarzadeh, Kristof M. Bal, Annemie Bogaerts, Erik C. Neyts
Posted
Feb 06, 2020
10.26434/chemrxiv.11806872.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Transforming Colloidal Cs4PbBr6 Nanocrystals by Poly(maleic anhydride-alt-1-octadecene) into Stable CsPbBr3 Perovskite Emitters Through Intermediate Heterostructures

, Authors: Dmitry Baranov, Gianvito Caputo, Luca Goldoni, Zhiya Dang, Riccardo Scarfiello, Luca De Trizio, Alberto Portone, Filippo Fabbri, Andrea Camposeo, Dario Pisignano, Liberato Manna
Posted
Feb 06, 2020
10.26434/chemrxiv.11808015.v1
 
Category: Catalysis
,
Working Paper
, Title:

Photoactivated Silicon–Oxygen and Silicon–Nitrogen Heterodehydrocoupling with a Commercially Available Iron Compound

, Authors: Rory Waterman, Matthew B. Reuter
Posted
Feb 06, 2020
10.26434/chemrxiv.11441625.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Variation of Favorskii Rearrangement Mechanism Under Weakly Acidic Conditions: The Case of Clobetasol Propionate Degradation in Solution

, Authors: Yun Tian, Haoran Zhang, Zach Zhu, Li Chen, Evelyn Wang, Jianyang Jin, Dan Li, Wenquan Zhu, Min Li, Lei Fu
Posted
Feb 06, 2020
10.26434/chemrxiv.11809077.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Insights on Small Molecule Binding to the Hv1 Proton Channel from Free Energy Calculations with Molecular Dynamics Simulations

, Authors: Victoria T. Lim, Andrew D. Geragotelis, Nathan M. Lim, J. Alfredo Freites, Francesco Tombola, David Mobley, Doug Tobias
Posted
Feb 06, 2020
10.26434/chemrxiv.11809128.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

, Authors: Vigneshwari Subramanian, Ekaterina Ratkova, David Palmer, Ola Engkvist, Maxim Fedorov, Antonio Llinas
Posted
Feb 06, 2020
10.26434/chemrxiv.11791245.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Divergent Adsorption-Dependent Luminescence of Amino- Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO2 Sensors

, Authors: Arturo Gamonal, Chen Sun, A. Lorenzo Mariano, Estefania Fernandez-Bartolome, Elena SanVicente, Bess Vlaisavljevich, Javier Castells-Gil, Carlos Martí-Gastaldo, Roberta Poloni, Reinhold Wannemacher, Juan Cabanillas-Gonzalez, José Sanchez Costa
Posted
Feb 06, 2020
10.26434/chemrxiv.11708364.v2
 
Category: Materials Science
,
Working Paper
, Title:

Sol-Gel Biotemplating Route with Cellulose Nanocrystals to Design Photocatalyst Boosting the Hydrogen Generation

, Authors: cong wand, jian li, Erwan Paineau, Abdelghani Laachachi, Christophe Colbeau-Justin, Hynd Remita, mohamed-nawfal ghazzal
Posted
Feb 06, 2020
10.26434/chemrxiv.11794308.v1
 
Category: Materials Science
,
Working Paper
, Title:

ZIF Polymorphs for Nucleic Acid Delivery and Targeted Knockdown of Gene Expression in Prostate Cancer

, Authors: Arpita Poddar, Suneela Pyreddy, Francesco Carraro, Sudip Dhakal, Andrea Rassell, Matthew R. Field, T. Srinivasa Reddy, paolo falcaro, Cara M. Doherty, Ravi Shukla
Posted
Feb 06, 2020
10.26434/chemrxiv.11807268.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rationalizing the diverse reactivity of [1.1.1]propellane through sigma-pi-delocalization

, Authors: Alistair Sterling, Alexander Durr, Russell C. Smith, Edward Anderson, Fernanda Duarte
Posted
Feb 07, 2020
10.26434/chemrxiv.9733628.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

, Authors: Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen
Posted
Feb 07, 2020
10.26434/chemrxiv.11811564.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A Thermal Imaging Methodology To Study Evaporation Kinetics in Mine Tailings

, Authors: Josée Maurais, Étienne Beaumont, Joanick Bourret, Emrik Dauphinais, Nicolas-Alexandre Bouchard, Patrick Ayotte
Posted
Feb 07, 2020
10.26434/chemrxiv.10039943.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations

, Authors: Maximilian Kuhn, Stuart Firth-Clark, Paolo Tosco, Antonia S. J. S. Mey, Mark Mackey, Julien Michel
Posted
Feb 07, 2020
10.26434/chemrxiv.11812053.v1
 
Category: Materials Science
,
Working Paper
, Title:

Plasma CVD of B-C-N Thin Films Using Triethylboron in Argon-Nitrogen Plasma

, Authors: Laurent Souqui, Justinas Palisaitis, Hans Högberg, Henrik Pedersen
Posted
Feb 07, 2020
10.26434/chemrxiv.11812371.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps

, Authors: Seyed Mohamad Moosavi, Henglu Xu, Linjiang Chen, Andrew I. Cooper, Berend Smit
Posted
Feb 07, 2020
10.26434/chemrxiv.11813262.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Shallow Distance Dependence for Proton-Coupled Tyrosine Oxidation in Oligoproline Peptides

, Authors: Brian Koronkiewicz, John R. Swierk, Kevin P. Regan, James Mayer
Posted
Feb 07, 2020
10.26434/chemrxiv.11813361.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Visible-Light Activated [2+2] Photocycloaddition Reaction Enabled Identification of Carbon-Carbon Double Bonds Position Isomerism in Structural Lipidomics

, Authors: Guifang Feng, Yanhong Hao, Liang Wu, Suming Chen
Posted
Feb 07, 2020
10.26434/chemrxiv.11813475.v1
 
Category: Materials Science
,
Working Paper
, Title:

Modification of Layered Double Hydroxides Using First-Row Transition Metals for Superior UV-Vis-NIR Absorption and the Influence of the Synthesis Method Used

, Authors: Bianca Gevers, Sajid Naseem, Charles Sheppard, Andreas Leuteritz, Johan Labuschagne
Posted
Feb 07, 2020
10.26434/chemrxiv.11815443.v1
 
Category: Catalysis
,
Working Paper
, Title:

A Boron-Boron Double Transborylation Strategy for the Synthesis of gem-Diborylalkanes

, Authors: Jamie Docherty, Kieran Nicholson, Andrew P Dominey, Stephen Thomas
Posted
Feb 07, 2020
10.26434/chemrxiv.11815830.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Meso-Architecture Block Copolymers with High Surface Area Styrene-Bridged Organosilica Particles as Constituent for the Stimuli-Responsive Remediation of Water

, Authors: Dennis Kollofrath, Marcel Geppert, Sebastian Polarz
Posted
Feb 07, 2020
10.26434/chemrxiv.11815935.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Targeting Productive Composition Space Through Machine-Learning Directed Inorganic Synthesis

, Authors: Sogol Lotfi, Ziyan Zhang, Gayatri Viswanathan, Kaitlyn Fortenberry, Aria Mansouri Tehrani, Jakoah Brgoch
Posted
Feb 07, 2020
10.26434/chemrxiv.11803119.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mass Spectral Similarity Mapping Applied to Fentanyl Analogs

, Authors: Arun Moorthy, Anthony J. Kearsley, W. Gary Mallard, William E. Wallace
Posted
Feb 07, 2020
10.26434/chemrxiv.11816841.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

, Authors: Christian Devereux, Justin Smith, Kate Davis, Kipton Barros, Roman Zubatyuk, Olexandr Isayev, Adrian Roitberg
Posted
Feb 07, 2020
10.26434/chemrxiv.11819268.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Three-Component Olefin Reductive Dicarbofunctionalization to Access Highly Functionalized Alkylborates

, Authors: Xiao-Xu Wang, Xi Lu, Shi-Jiang He, Yao Fu
Posted
Feb 07, 2020
10.26434/chemrxiv.11821341.v1
 
Category: Catalysis
,
Working Paper
, Title:

The Superior Hydrothermal Stability of Pd/SSZ-39 in Low Temperature Passive NOx Adsorption (PNA) and Methane Combustion

, Authors: Konstantin Khivantsev, Nicholas R. Jaegers, Libor Kovarik, Meng Wang, Jian Zhi Hu, Yong Wang, Miroslaw A. Derewinski, János Szanyi
Posted
Feb 07, 2020
10.26434/chemrxiv.11821347.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Discovery of Promising New n-type Dopable ABX Zintl Thermoelectric Materials

, Authors: Prashun Gorai, Alex Ganose, Alireza Faghaninia, Anubhav Jain, Vladan Stevanovic
Posted
Feb 07, 2020
10.26434/chemrxiv.11821497.v1
 
Category: Materials Science
,
Working Paper
, Title:

Modulation of Metal-Azolate Frameworks for the Tunable Release of Encapsulated Glycosaminoglycans

, Authors: Miriam Velasquez, Efwita Astria, Sarah Winkler, Weibin Liang, Heinz Amenitsch, Arpita Poddar, Ravi Shukla, Glenn Prestwich, John Paderi, Christian Doonan, paolo falcaro
Posted
Feb 07, 2020
10.26434/chemrxiv.11821731.v1
 
Category: Catalysis
,
Working Paper
, Title:

A Photoredox-Catalyzed Four Component Reaction for the Atom-Efficient Synthesis of Complex Secondary Amines

, Authors: Lisa Marie Kammer, Matthias Krumb, Benjamin Spitzbarth, Benjamin Lipp, Jonas Kühlborn, Jonas Busold, Olga Mulina, Alexander O. Terent’ev, Till Opatz
Posted
Feb 07, 2020
10.26434/chemrxiv.11811927.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

AT-CuAAC Synthesis of Mechanically Interlocked Oligonucleotides

, Authors: Amanda Acevedo-Jake, Andrew Ball, marzia Galli, Mikiembo Kukwikila, mathieu denis, Daniel Singleton, ali tavassoli, Stephen Goldup
Posted
Feb 07, 2020
10.26434/chemrxiv.11822289.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Chromatographic and Computational Studies on the Chiral Recognition of Sulfated β-Cyclodextrin on Enantiomeric Separation of Milnacipran

, Authors: Pranav Pathak, Evans C. Coutinho, Krishnapriya Mohanraj, Elvis Martis, Vikalp Jain
Posted
Feb 10, 2020
10.26434/chemrxiv.11726196.v2
 
Category: Energy
,
Working Paper
, Title:

Strategies for Design of Potential Singlet Fission Chromophores Utilizing a Combination of Ground State and Excited State Aromaticity Rules

, Authors: Ouissam El Bakouri, Joshua R. Smith, Henrik Ottosson
Posted
Feb 10, 2020
10.26434/chemrxiv.10318043.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Locating Conical Intersections Using the Quasidegenerate Partially and Strongly Contracted NEVPT2 Methods

, Authors: Yoshio Nishimoto
Posted
Feb 10, 2020
10.26434/chemrxiv.11618127.v2
 
Category: Catalysis
,
Working Paper
, Title:

Highly Basic Solid Catalyst Obtained by Spray Drying of a NaAlO2 and Boehmite Suspension for the Upgrading of Glycerol to Acetins

, Authors: Sreerangappa Ramesh, Makhlouf Amoura, Damien Debecker
Posted
Feb 10, 2020
10.26434/chemrxiv.11826771.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Information Entropy as a Reliable Measure of Nanoparticle Dispersity

, Authors: Niamh Mac Fhionnlaoich, Stefan Guldin
Posted
Feb 10, 2020
10.26434/chemrxiv.11826840.v1
 
Category: Materials Science
,
Working Paper
, Title:

Molecular Engineering for Boosting AIE-active Free Radical Photogenerator and Its High-performance in Hypoxia via Photodynamic Therapy

, Authors: Qing Wan, Rongyuan Zhang, Zeyan Zhuang, Yuxuan Li, Zhiming Wang, Weijie Zhang, Jianquan Hou, Ben Zhong Tang
Posted
Feb 10, 2020
10.26434/chemrxiv.11826843.v1
 
Category: Materials Science
,
Working Paper
, Title:

Multichromic Metal-Organic Framework for Multimode Photonic Sensing

, Authors: Yang Zhang, Abhijeet Chaudhari, Mario Gutierrez, Jin-Chong Tan
Posted
Feb 10, 2020
10.26434/chemrxiv.11828640.v1
 
Category: Materials Science
,
Working Paper
, Title:

Green Reconstruction of MIL-100 (Fe) in Water for High Crystallinity and Enhanced Guest Encapsulation

, Authors: Barbara Souza, Annika Moslein, Kirill Titov, James D. Taylor, Svemir Rudic, Jin-Chong Tan
Posted
Feb 10, 2020
10.26434/chemrxiv.11828673.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Kanamycin Uptake into E. Coli Is Facilitated by OmpF and OmpC Porin Channels Located in the Outer Membrane

, Authors: Jayesh Arun Bafna, Eulàlia Sans-Serramitjana, Silvia Acosta-Gutiérrez, Igor Bodrenko, Daniel Hörömpöli, Anne Berscheid, Heike Brötz-Oesterhelt, Mathias Winterhalter, Matteo Ceccarelli
Posted
Feb 10, 2020
10.26434/chemrxiv.11823552.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Preferential Control of Forward Reaction Kinetics in Hydrogels Crosslinked with Reversible Conjugate Additions

, Authors: Thomas FitzSimons, Felicia Oentoro, Tej V. Shanbhag, Eric Anslyn, Adrianne Rosales
Posted
Feb 10, 2020
10.26434/chemrxiv.11823684.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Amphiphilic Small Molecule Assemblies to Enhance the Solubility and Stability of Hydrophobic Drugs

, Authors: Yogesh Gangarde, Sajeev T K, Nihar Panigrahi, Ram Mishra, Ishu Saraogi
Posted
Feb 10, 2020
10.26434/chemrxiv.11825136.v1
 
Category: Materials Science
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Working Paper
, Title:

Low Temperature Platinum Chemical Vapor Deposition on Functionalized Self-Assembled Monolayers

, Authors: Bryan G. Salazar, Hanwen Liu, Amy V. Walker, Lisa McElwee-White
Posted
Feb 10, 2020
10.26434/chemrxiv.11825826.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Characterization of the Fe Metalloproteome of a Ubiquitous Marine Heterotroph, Pseudoalteromonas (BB2-AT2): Multiple Bacterioferritin Copies Enable Significant Fe Storage

, Authors: Michael Mazzotta, Matthew R. McIlvin, Mak A. Saito
Posted
Feb 10, 2020
10.26434/chemrxiv.11825958.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis of Structurally Controlled, Highly Branched Polymethacrylates) by Radical Polymerization Through the Design of a Monomer Having Hierarchical Reactivity

, Authors: Shigeru Yamago, Yangtian Lu
Posted
Feb 10, 2020
10.26434/chemrxiv.11826678.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

, Authors: Phani Ghanakota, Pieter Bos, Kyle Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, SATHESH BHAT
Posted
Feb 10, 2020
10.26434/chemrxiv.11825679.v1
 
Category: Materials Science
,
Working Paper
, Title:

Elimination of Ethylene from Cyclobutyl Groups Characterised by X-ray Crystallography in a Metal-Organic Framework Matrix

, Authors: Adil Alkas, Laurine E. S. Friche, Shikeale N. Harris, Shane G. Telfer
Posted
Feb 11, 2020
10.26434/chemrxiv.11828928.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Profound Effect of the Milling Assembly on Polymorphism in Mechanochemical Cocrystallization

, Authors: Luzia S. Germann, Mihails Arhangelskis, Robin Stein, Martin Etter, Robert E. Dinnebier, Tomislav Friscic
Posted
Feb 11, 2020
10.26434/chemrxiv.11829414.v1
 
Category: Catalysis
,
Working Paper
, Title:

Precise Identification and Characterization of Catalytically Active Sites on the Surface of γ-Alumina

, Authors: Konstantin Khivantsev, Nicholas R. Jaegers, Ja-Hun Kwak, János Szanyi, Libor Kovarik
Posted
Feb 11, 2020
10.26434/chemrxiv.11829576.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Breaking Beads Approach for Photocleavage from Solid Support

, Authors: yasmeen bakhatan, Israel Alshanski, Dana Grunhaus, Mattan Hurevich
Posted
Feb 11, 2020
10.26434/chemrxiv.11829642.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

D3Targets-2019-nCoV: A Web Server to Identify Potential Targets for Antivirals Against 2019-nCoV

, Authors: Yulong Shi, Xinben Zhang, Kaijie Mu, Cheng Peng, Zhengdan Zhu, Xiaoyu Wang, Yanqing Yang, Zhijian Xu, weiliang zhu
Posted
Feb 11, 2020
10.26434/chemrxiv.11831163.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Exploring Student Thinking About Addition Reactions

, Authors: Solaire Finkenstaedt-Quinn, Field M. Watts, Michael N. Petterson, Sabrina R. Archer, Emma P. Snyder-White, Ginger V. Shultz
Posted
Feb 11, 2020
10.26434/chemrxiv.11808612.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Azetidines via Visible Light-Mediated Intermolecular [2+2] Photocycloaddition

, Authors: Marc R. Becker, Emily R. Wearing, Corinna Schindler
Posted
Feb 11, 2020
10.26434/chemrxiv.11832993.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Proteins by Automated Flow Chemistry

, Authors: Nina Hartrampf, Azin Saebi, Mackenzie Poskus, Zachary P. Gates, Alexander J. Callahan, Amanda E. Cowfer, Stephanie Hanna, Sarah Antilla, Carly K. Schissel, Anthony J. Quartararo, Xiyun Ye, Alexander J. Mijalis, Mark D. Simon, Andrei Loas, Shunying Liu, Carsten Jessen, Thomas E. Nielsen, Bradley L. Pentelute
Posted
Feb 11, 2020
10.26434/chemrxiv.11833503.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Tailoring Polymer Dispersity by Controlled Radical Polymerization: A Versatile Approach

, Authors: Richard Whitfield, Kostas Parkatzidis, Nghia Truong, Tanja Junkers, Athina Anastasaki
Posted
Feb 12, 2020
10.26434/chemrxiv.11836137.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Systematic Method for Predictive in-silico Chemical Vapour Deposition

, Authors: Örjan Danielsson, Matts Karlsson, Pitsiri Sukkaew, Henrik Pedersen, Lars Ojamäe
Posted
Feb 12, 2020
10.26434/chemrxiv.9943964.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improving Molecular Design by Stochastic Iterative Target Augmentation

, Authors: Kevin Yang, Wengong Jin, Kyle Swanson, Regina Barzilay, Tommi S Jaakkola
Posted
Feb 12, 2020
10.26434/chemrxiv.11839230.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Task-Specific Ionic Liquid Enables Highly Efficient Low Temperature Desalination by Directional Solvent Extraction

, Authors: Jiaji Guo, Zachary D. Tucker, Yu Wang, Brandon L. Ashfeld, Tengfei Luo
Posted
Feb 12, 2020
10.26434/chemrxiv.11840025.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Direct Arsenic Removal from Water Using Non-Membrane, Low Temperature Directional Solvent Extraction

, Authors: Jiaji Guo, Shirui Luo, Zeyu Liu, Tengfei Luo
Posted
Feb 12, 2020
10.26434/chemrxiv.11841141.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unmasked Primary Amines as C-Nucleophiles for Catalytic C–C Bond-Formation

, Authors: Alison Ryder, William Cunningham, George Ballantyne, Tom Mules, Anna Kinsella, Jacob Turner-Dore, Catherine Alder, Lee Edwards, Blandine McKay, Matthew Grayson, Alex Cresswell
Posted
Feb 12, 2020
10.26434/chemrxiv.11841489.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Use of an Asparaginyl Endopeptidase for Chemo-enzymatic Peptide and Protein Labeling

, Authors: Simon Tang, Davide Cardella, Alexander J. Lander, Xuefei Li, Yu-Hsuan Tsai, Louis YP Luk
Posted
Feb 13, 2020
10.26434/chemrxiv.9633032.v2
 
Category: Catalysis
,
Working Paper
, Title:

Identification of Durable and Non-Durable FeNx Sites in Fe-N-C Materials for Proton Exchange Membrane Fuel Cells

, Authors: Jingkun Li, Moulay-Tahar Sougrati, andrea Zitolo, James Ablett, ismail can oguz, Tzonka Mineva, ivana matanovic, plamen atanassov, andrea di cicco, Kavita Kumar, Laetitia Dubau, frédéric maillard, Frederic Jaouen
Posted
Feb 13, 2020
10.26434/chemrxiv.11842431.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structure-Photochemical Function Relationships in Nitrogen-Containing Heterocyclic Aromatic Photobases Derived from Quinoline

, Authors: Sophya Alamudun, Kyle Tanovitz, April Fajardo, Kaitlind Johnson, Andy Pham, Tina Jamshidi Araghi, Andrew Petit
Posted
Feb 13, 2020
10.26434/chemrxiv.11312642.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrical Conductivity in a Porous, Cubic Rare-Earth Catecholate

, Authors: Grigorii Skorupskii, Mircea Dinca
Posted
Feb 13, 2020
10.26434/chemrxiv.11843922.v1
 
Category: Materials Science
,
Working Paper
, Title:

Tantalum Oxide Nanoparticles as Versatile Contrast Agents for X-ray Computed Tomography

, Authors: Shatadru Chakravarty, Jeremy Hix, Kaitlyn Wieweora, Maximilian Volk, Elizabeth Kenyon, Dorela D. Shuboni-Mulligan, Barbara Blanco-Fernandez, Matti Kiupel, Jennifer Thomas, Lorenzo F. Sempere, Erik Shapiro
Posted
Feb 13, 2020
10.26434/chemrxiv.11845572.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Virtual Screening of an FDA Approved Drugs Database on Two COVID-19 Coronavirus Proteins

, Authors: Alessandro Contini
Posted
Feb 13, 2020
10.26434/chemrxiv.11847381.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Sequence Isomerism in Uniform Polyphosphoesters Programmes Self-Assembly and Folding

, Authors: Nadeema Appukutti, Joseph Jones, Christopher Serpell
Posted
Feb 14, 2020
10.26434/chemrxiv.7666316.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light Photoswitching of G-Quadruplex Ligand Binding Mode Allows Reversible Control of G-Tetrad Structure

, Authors: Michael O'Hagan, Javier Ramos Soriano, Susanta Haldar, Juan Carlos Morales, Adrian Mulholland, M. Carmen Galan
Posted
Feb 14, 2020
10.26434/chemrxiv.11845272.v2
 
Category: Energy
,
Working Paper
, Title:

How Certain Are the Reported Ionic Conductivities of Thiophosphate-Based Solid Electrolytes? an Interlaboratory Study

, Authors: Saneyuki Ohno, Tim Bernges, Johannes Buchheim, Marc Duchardt, Anna-Katharina Hatz, Marvin Kraft, Hiram Kwak, A. L. Santhosha, Zhantao Liu, Nicolo Minafra, Fumika Tsuji, Atsushi Sakuda, Roman Schlem, Shan Xiong, Zhenggang Zhang, Philipp Adelhelm, Hailong Chen, Akitoshi Hayashi, Yoon Seok Jung, Bettina Lotsch, Bernhard Roling, Nella Vargas, Wolfgang Zeier
Posted
Feb 14, 2020
10.26434/chemrxiv.11316497.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Antiplasmodial Biodereplication Based on Highly Efficient Methods

, Authors: Pedro Vásquez-Ocmín, Jean-François Gallard, Anne-Cécile Van Baelen, Karine Leblanc, Sandrine Cojean, Elizabeth Mouray, Philippe Grellier, Carlos Amasifuén, Guillaume Bernadat, Laurent Evanno, Bruno Figadère, Alexandre Maciuk
Posted
Feb 14, 2020
10.26434/chemrxiv.11828802.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reversible Iodine Intercalation into Tungsten Ditelluride

, Authors: Patrick Schmidt, Philipp Schneiderhan, Markus Ströbele, Carl P. Romao, H.-Jürgen Meyer
Posted
Feb 14, 2020
10.26434/chemrxiv.11848968.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning of Activation Energies

, Authors: Colin Grambow, Lagnajit Pattanaik, William H. Green
Posted
Feb 14, 2020
10.26434/chemrxiv.11852166.v1
 
Category: Materials Science
,
Working Paper
, Title:

Mechanochemical Synthesis of Mixed Metal, Mixed Linker GlassForming Metal–Organic Frameworks

, Authors: Michael Thorne, Laura Rios, Alice Bumstead, Shichun Li, Thomas Bennett
Posted
Feb 14, 2020
10.26434/chemrxiv.11852232.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands

, Authors: Ya Chen, Neann Mathai, Johannes Kirchmair
Posted
Feb 14, 2020
10.26434/chemrxiv.11852241.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Concise Chemoenzymatic Total Synthesis and Identification of Cellular Targets of Cepafungin I

, Authors: Alexander Amatuni, Anton Shuster, Alexander Adibekian, Hans Renata
Posted
Feb 14, 2020
10.26434/chemrxiv.11852496.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective Binding of a Lower Lysine Methylation State: An N,N-Dimethyllysine Selective Host Molecule and Its Use in Methyl Proteomics

, Authors: Alok Shaurya, Graham A. E. Garnett, Melissa J. Starke, Mark C. Grasdal, Charlotte C. Dewar, Aman K. Dheri, Euan L.S. Thomson, Fraser Hof
Posted
Feb 14, 2020
10.26434/chemrxiv.11852529.v1
 
Category: Catalysis
,
Working Paper
, Title:

Atomically-Dispersed Iridium on Indium Tin Oxide Efficiently Catalyzes Water Splitting

, Authors: Dmitry Lebedev, Roman Ezhov Ezhov, Javier Heras-Domingo, Aleix Comas Vives, Nicolas Kaeffer, Marc Willinger, Xavier Solans-Monfort, Huang Xing, Yulia Pushkar, Christophe Copéret
Posted
Feb 14, 2020
10.26434/chemrxiv.11852643.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

, Authors: Soumi Haldar, Achintya Kumar Dutta
Posted
Feb 17, 2020
10.26434/chemrxiv.11853399.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Tuning the Properties of High Molecular Weight Chitosans to Develop Full Water Solubility Within a Wide pH Range

, Authors: Anderson Fiamingo, Sergio Paulo Campana Filho, Osvaldo Novais Oliveira Junior
Posted
Feb 17, 2020
10.26434/chemrxiv.11854293.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Basic Zinc Cubane-1,4-Dicarboxylate: A New MOF-5 Analogous with High Porosity and Robust Dynamics

, Authors: Dávid Földes, Éva Kováts, Gábor Bortel, Szilvia Klébert, Emma Jakab, Sándor Pekker
Posted
Feb 17, 2020
10.26434/chemrxiv.11854389.v1
 
Category: Materials Science
,
Working Paper
, Title:

Assessment of Acid and Thermal Oxidation Treatments for Removing Sp2 Bonded Carbon from the Surface of Boron Doped Diamond

, Authors: Sam Cobb, Fraser Laidlaw, Geoff West, Georgia Wood, Mark Newton, Richard Beanland, Julie Macpherson
Posted
Feb 17, 2020
10.26434/chemrxiv.11854629.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Unravelling the Keto-Enol Tautomer Dependent Photochemistry and Degradation Pathways of the Protonated UVA Filter Avobenzone

, Authors: Jacob A. Berenbeim, Natalie Wong, Martin C. R. Cockett, Giel Berden, Jos Oomens, Anouk Rijs, Caroline E. H. Dessent
Posted
Feb 17, 2020
10.26434/chemrxiv.11855031.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

How to Control the Rate of Heterogeneous Electron Transfer Across the Rim of M6L12 and M12L24 Nanospheres

, Authors: Riccardo Zaffaroni, Eduard.O. Bobylev, Plessius, Raoul, Jarl Ivar van der Vlugt, Joost reek
Posted
Feb 17, 2020
10.26434/chemrxiv.11855469.v1
 
Category: Nanoscience
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Working Paper
, Title:

A Tale of Seemingly “Identical” Silicon Quantum Dot Families: Structural Insight into Silicon Quantum Dot Photoluminescence

, Authors: Alyxandra Thiessen, Lijuan Zhang, Anton Oliynyk, Haoyang Yu, Kevin O'Connor, Alkiviathes Meldrum, Jonathan G.C. Veinot
Posted
Feb 17, 2020
10.26434/chemrxiv.11852040.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Cross-Coupling Polymerization at Iodophenyl Thin Films Prepared by Spontaneous Grafting of a Diazonium Salt

, Authors: Nicholas Marshall, Andres Rodriguez
Posted
Feb 17, 2020
10.26434/chemrxiv.11388678.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like Protease (3CLpro) Structure: Virtual Screening Reveals Velpatasvir, Ledipasvir, and Other Drug Repurposing Candidates

, Authors: Yu Wai Chen, Chin-Pang Yiu, Kwok-Yin Wong
Posted
Feb 17, 2020
10.26434/chemrxiv.11831103.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules

, Authors: Brian Nguyen, Guo P Chen, Matthew M. Agee, Asbjörn M. Burow, Matthew Tang, Filipp Furche
Posted
Feb 17, 2020
10.26434/chemrxiv.11124251.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Linear Viscoelasticity and Flow of Self-Assembled Vitrimers: The Case of a Polyethylene/dioxaborolane System

, Authors: RALM RICARTE, François Tournilhac, Michel Cloître, Ludwik Leibler
Posted
Feb 18, 2020
10.26434/chemrxiv.10315427.v3
 
Category: Analytical Chemistry
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Working Paper
, Title:

Evidence for Proteogenic Peptide-like Sequences in Meteorites Through an Enzyme-Catalysed Stereoselective Hydrolysis Strategy

, Authors: Justin Lange, Fabiola Djago, Balkis Eddhif, Quentin Blancart Remaury, Alexander Ruf, Nathalie Karpel Vel Leitner, Louis Le Sergeant d'Hendecourt, Grégoire Danger, Claude Geffroy Rodier, Sébastien Papot, Pauline poinot
Posted
Feb 18, 2020
10.26434/chemrxiv.11855856.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Electrochemiluminescent Detection of hNQO1 and Associated Drug Screening Enabled by Futile Redox Cycle Reaction

, Authors: Yongjun ZHENG, Zhenqiang Ning, Deng Pan, Dan Han, Yuan Xu, Songqin Liu, Yanfei Shen, Yuanjian Zhang
Posted
Feb 18, 2020
10.26434/chemrxiv.11852763.v1
 
Category: Chemical Education
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Working Paper
, Title:

Grids to Illustrate Induction and Resonance Effects: Electrophilic Aromatic Substitution

, Authors: Guy Lamoureux, Carlos Árias-Alvarez
Posted
Feb 18, 2020
10.26434/chemrxiv.11856015.v1
 
Category: Chemical Education
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Working Paper
, Title:

Grids to Illustrate Induction and Resonance Effects: Aromatic Acidity and Basicity

, Authors: Guy Lamoureux, Carlos Árias-Alvarez
Posted
Feb 18, 2020
10.26434/chemrxiv.11856036.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

, Authors: Rimsha Mehmood, Heather Kulik
Posted
Feb 18, 2020
10.26434/chemrxiv.11857668.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Ligand-Enabled γ-C(sp3)–H Olefination of Free Carboxylic Acids

, Authors: Kiron Kumar Ghosh, Alexander Uttry, Francesca Ghiringhelli, Arup Mondal, Manuel van Gemmeren
Posted
Feb 18, 2020
10.26434/chemrxiv.11857857.v1
 
Category: Catalysis
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Working Paper
, Title:

The Cyclopropane Ring as a Reporter of Radical Leaving-Group Reactivity for Ni-Catalyzed C(sp3)–O Arylation

, Authors: Reginald Mills, John. J. Monteith, Sophie Rousseaux
Posted
Feb 18, 2020
10.26434/chemrxiv.11857905.v1
 
Category: Catalysis
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Working Paper
, Title:

Oxidative Photocatalytic Homo- and Cross-Coupling of Phenols: Non-Enzymatic, Catalytic Method for Coupling Tyrosine

, Authors: Kyle Niederer, Philip H. Gilmartin, Marisa Kozlowski
Posted
Feb 18, 2020
10.26434/chemrxiv.11813403.v1
 
Category: Catalysis
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Working Paper
, Title:

Bifunctional Activation of Methane by Bioinspired Transition Metal Complexes. A Simple Methane Protease Model

, Authors: Mary E. Anderson, Michael B. Marks, Thomas Cundari
Posted
Feb 18, 2020
10.26434/chemrxiv.11858013.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

, Authors: Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák, Marcel Nooijen, Péter Szalay
Posted
Feb 18, 2020
10.26434/chemrxiv.11858010.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Ab Initio Non-Covalent Crystal Field Theory for Lanthanide Complexes: A Multiconfigurational Non-Orthogonal Group Functions Approach

, Authors: Alessandro Soncini, MATTEO PICCARDO
Posted
Feb 18, 2020
10.26434/chemrxiv.11858346.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spin-Orbit Coupling Descriptions of Magnetic Excitations in Lanthanide Complexes

, Authors: Shashank Vittal Rao, MATTEO PICCARDO, Alessandro Soncini
Posted
Feb 18, 2020
10.26434/chemrxiv.11858370.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Antimicrobial Activity of Burkholderia-Related 4-Hydroxy-3-Methyl-2-Alkenylquinolones (HMAQs) and Their N-Oxide Counterparts

, Authors: Marianne Piochon, Pauline M. L. Coulon, Armand Caulet, Marie-Christine Groleau, Eric Déziel, Charles Gauthier
Posted
Feb 19, 2020
10.26434/chemrxiv.11859144.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy

, Authors: Nanna Holmgaard List, Adrian L. Dempwolff, Andreas Dreuw, Patrick Norman, Todd J. Martínez
Posted
Feb 19, 2020
10.26434/chemrxiv.11859183.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

kGCN: A Graph-Based Deep Learning Framework for Chemical Structures

, Authors: Ryosuke Kojima, Shoichi Ishida, Masateru Ohta, Hiroaki Iwata, Teruki Honma, Yasushi Okuno
Posted
Feb 19, 2020
10.26434/chemrxiv.11859684.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Supramolecular Assembly of U(IV) Clusters and Superatoms

, Authors: Ian Colliard, Gregory Morrosin, Hans-Conrad zur Loye, May Nyman
Posted
Feb 19, 2020
10.26434/chemrxiv.11860065.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds

, Authors: Anh-Tien Ton, Francesco Gentile, Michael Hsing, Fuqiang Ban, Artem Cherkasov
Posted
Feb 19, 2020
10.26434/chemrxiv.11860077.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

A Single and Two-Stage, Closed-Tube, Molecular Test for the 2019 Novel Coronavirus (COVID-19) at Home, Clinic, and Points of Entry

, Authors: Mohamed El-Tholoth, Haim H. Bau, Jinzhao Song
Posted
Feb 19, 2020
10.26434/chemrxiv.11860137.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Cellular Uptake and Cytosolic Delivery of a Cyclic Cystine Knot Scaffold

, Authors: Huawu Yin, Yen-Hua Huang, Kirsten Deprey, Nicholas Condon, Joshua Kritzer, David Craik, Conan Wang
Posted
Feb 19, 2020
10.26434/chemrxiv.11860155.v1
 
Category: Catalysis
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Working Paper
, Title:

Organocatalyzed Birch Reduction Driven by Visible Light

, Authors: Justin P. Cole, Dian-Feng Chen, Max Kudisch, Ryan M. Pearson, Chern-Hooi Lim, Garret Miyake
Posted
Feb 19, 2020
10.26434/chemrxiv.11860221.v1
 
Category: Nanoscience
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Working Paper
, Title:

Complex Relationship Between Signal Intensity Properties in Magnetic Particle Imaging (MPI) and Iron Oxide Nanoparticle Degradation

, Authors: Julia Guzy, Shatadru Chakravarty, Foster Buchanan, Haoran Chen, Jeffrey M. Gaudet, Jeremy Hix, Christiane L. Mallett, Erik Shapiro
Posted
Feb 19, 2020
10.26434/chemrxiv.11845584.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Potential COVID-2019 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches

, Authors: Alex Zhavoronkov, Vladimir Aladinskiy, Alexander Zhebrak, Bogdan Zagribelnyy, Victor Terentiev, Dmitry S. Bezrukov, Daniil Polykovskiy, Rim Shayakhmetov, Andrey Filimonov, Philipp Orekhov, Yilin Yan, Olga Popova, Quentin Vanhaelen, Alex Aliper, Yan Ivanenkov
Posted
Feb 19, 2020
10.26434/chemrxiv.11829102.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Twofold π-Extension of Polyarenes via Double and Triple Radical Alkyne peri-Annulations: Radical Cascades Converging on the Same Aromatic Core

, Authors: Edgar Gonzalez-Rodriguez, Miguel A. Abdo, Gabriel dos Passos Gomes, Suliman Ayad, Frankie D. White, Nikolay P. Tsvetkov, Kenneth Hanson, Igor Alabugin
Posted
Feb 19, 2020
10.26434/chemrxiv.11860245.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Autonomous Intelligent Agents for Accelerated Materials Discovery

, Authors: Joseph H. Montoya, Kirsten Winther, Raul A. Flores, Thomas Bligaard, Jens Strabo Hummelshøj, Muratahan Aykol
Posted
Feb 19, 2020
10.26434/chemrxiv.11860104.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Sequence-Modification in Copoly(ester-Imide)s: A Catalytic/supramolecular Approach to Writing/reading Copolymer Sequence-Information

, Authors: Marcus Knappert, Howard Colquhoun
Posted
Feb 19, 2020
10.26434/chemrxiv.11860881.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Four Resonance Structures Elucidate Double-Bond Isomerisation of a Biological Chromophore

, Authors: Evgeniy Gromov, Tatiana Domratcheva
Posted
Feb 19, 2020
10.26434/chemrxiv.11861580.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Co-Crystallization Induced Spontaneous Deracemization: A General Innovative Thermodynamic Approach to Deracemization.

, Authors: michael guillot, josephine demeester, sarah huynen, laurent collard, koen robeyns, olivier riant, Tom Leyssens
Posted
Feb 19, 2020
10.26434/chemrxiv.11861274.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Activity Relationship Studies of Retro-1 Analogues Against Shiga Toxin

, Authors: Hajer Abdelkafi, Aurélien Michau, Valérie Pons, Flora Ngadjeua, Alexandra Clerget, Lilia Ait Ouarab, David-Alexandre Buisson, Lucie Caramelle, Daniel Gillet, Julien Barbier, Jean-Christophe Cintrat
Posted
Feb 20, 2020
10.26434/chemrxiv.11860707.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

, Authors: Ashley Hastings, Debmalya Ray, WooSeok Jeong, Laura Gagliardi, Omar K. Farha, Amy Hixon
Posted
Feb 20, 2020
10.26434/chemrxiv.11862243.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reactions of PhIX2 I(III) Oxidants with Heavy Triphenyl Pnictines

, Authors: Sathsara Egalahewa, Antonino Aprile, Jason Dutton
Posted
Feb 20, 2020
10.26434/chemrxiv.11862669.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Anion Templated Crystal Engineering of Halogen Bonding Tripodal Tris(halopyridinium) Compounds

, Authors: Emer Foyle, Nicholas White
Posted
Feb 20, 2020
10.26434/chemrxiv.11862900.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Coordinated Action of NRPS, Baeyer-Villiger Monooxygenase, and Methyltransferase Ensures the Economical Biosynthesis of Bohemamines in Streptomyces sp. CB02009

, Authors: Ling Liu, Sainan Li, Runze Sun, Xiangjing Qin, Jianhua Ju, Changsheng Zhang, Yanwen Duan, Yong Huang
Posted
Feb 20, 2020
10.26434/chemrxiv.11687139.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regioselective Mono and Homo/hetero Dihalogenation of the Benzothioxanthene Monoimide

, Authors: Clement Dalinot, Pablo Simon Marques, Jose Maria Andrés Castán, Pierre Josse, Magali Allain, Laura Abad Galan, Cyrille Monnereau, Olivier MAURY, Philippe Blanchard, Clement Cabanetos
Posted
Feb 20, 2020
10.26434/chemrxiv.11865765.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Functional Gradient Transparent Conducting Oxide Nanowire Arrays as Monophasic Schottky-Barrier Free Memristors for Bipolar Linear Switching

, Authors: Thomas Herzog, Naomi Weitzel, Sebastian Polarz
Posted
Feb 20, 2020
10.26434/chemrxiv.11866062.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Wrinkling Poly(trimethylene 2,5-Furanoate) Free-standing Films: Nanostructure Formation and Physical Properties

, Authors: Michelina Soccio, Nadia Lotti, Andrea Munari, Esther Rebollar, Daniel E Martínez-Tong
Posted
Feb 20, 2020
10.26434/chemrxiv.11867205.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multiplexed Online-Monitoring of Microfluidic Free-Flow Electrophoresis via Mass Spectrometry

, Authors: Matthias Jender, Pedro Novo, Dominic Maehler, Ute Münchberg, Dirk Janasek, Erik Freier
Posted
Feb 20, 2020
10.26434/chemrxiv.11848422.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Potential inhibitors against papain-like protease of novel coronavirus (SARS-CoV-2) from FDA approved drugs

, Authors: Rimanshee Arya, Amit Das, Vishal Prashar, Mukesh Kumar
Posted
Feb 20, 2020
10.26434/chemrxiv.11860011.v2
 
Category: Materials Science
,
Working Paper
, Title:

An Intelligent AIEgen with Nonmonotonic Multi-Responses to Multi-Stimuli

, Authors: Yujie Tu, Yeqing Yu, Diwen Xiao, Junkai Liu, zheng zhao, zhiyang liu, Jacky W. Y. Lam, Ben Zhong Tang
Posted
Feb 20, 2020
10.26434/chemrxiv.11861124.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bond-Length Distributions for Ions Bonded to Oxygen: Results for the Transition Metals and Quantification of the Factors Underlying Bond-Length Variation in Inorganic Solids

, Authors: Olivier Charles Gagné, Frank Christopher Hawthorne
Posted
Feb 20, 2020
10.26434/chemrxiv.11605698.v2
 
Category: Materials Science
,
Working Paper
, Title:

Paper-Based Low Cost Optical Filter

, Authors: Ajay Tripathi, Rajesh Rawat, Archana Tiwari
Posted
Feb 20, 2020
10.26434/chemrxiv.11535027.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-Throughput Analysis of Materials for Chemical Looping Processes

, Authors: Nicholas Singstock, Christopher Bartel, Aaron M. Holder, Charles B. Musgrave
Posted
Feb 20, 2020
10.26434/chemrxiv.11872527.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Synthesis of 8-Membered Ring Compounds via Cobalt(III)-Carbene Radicals

, Authors: M. Zhou, J.I. van der Vlugt, Bas de Bruin
Posted
Feb 20, 2020
10.26434/chemrxiv.11871501.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mass Spectrometry-Based Identification of Ortho-, Meta- and Paraisomers Using Infrared Ion Spectroscopy

, Authors: Rianne E. van Outersterp, Jonathan Martens, Giel Berden, Valerie Koppen, Filip Cuyckens, Jos Oomens
Posted
Feb 20, 2020
10.26434/chemrxiv.11871837.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Illuminating the Impact of Nanoparticle Size and Surface Chemistry on Interfacial Position

, Authors: Emma Giakoumatos, Antonio Aloi, Ilja Voets
Posted
Feb 20, 2020
10.26434/chemrxiv.11872245.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Random Forest Machine Learning Models for Interpretable X-Ray Absorption Near-Edge Structure Spectrum-Property Relationships

, Authors: Steven Torrisi, Matthew Carbone, Brian Rohr, Joseph H. Montoya, Yang Ha, Junko Yano, Santosh Suram, Linda Hung
Posted
Feb 20, 2020
10.26434/chemrxiv.11873691.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Development of an Efficient and Sustainable Synthesis of 2-(3-Methyl-1H-1,2,4-Triazol-1-Yl) Acetic Acid Under Continuous-Flow Conditions

, Authors: Simone Tortoioli, Astrid Friedli, Alice Prud’homme, Sylvia Richard-Bildstein, Philipp Kohler, Stefan Abele, Gianvito Vilé
Posted
Feb 20, 2020
10.26434/chemrxiv.11873988.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

, Authors: Klaudia Szeler, Nicholas Williams, Alvan C. Hengge, Shina Caroline Lynn Kamerlin
Posted
Feb 20, 2020
10.26434/chemrxiv.11874072.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

, Authors: Michael Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather Kulik
Posted
Feb 21, 2020
10.26434/chemrxiv.11874735.v1
 
Category: Materials Science
,
Working Paper
, Title:

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

, Authors: Ryther Anderson, Diego Gómez-Gualdrón
Posted
Feb 21, 2020
10.26434/chemrxiv.11874816.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fast Identification of Possible Drug Treatment of Coronavirus Disease -19 (COVID-19) Through Computational Drug Repurposing Study

, Authors: Junmei Wang
Posted
Feb 21, 2020
10.26434/chemrxiv.11875446.v1
 
Category: Materials Science
,
Working Paper
, Title:

Self Assembly of Arsenic Nanoparticles into Magnetic Nanotubules and Their SERS Activity

, Authors: Laden Sherpa, Ajay Tripathi, Manish K. Singh, Rajiv Mandal, Archana Tiwari
Posted
Feb 21, 2020
10.26434/chemrxiv.11876289.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reversible Energy Storage in Layered Copper-Based Coordination Polymers: Unveiling the Influence of the Ligand's Functional Group on Their Electrochemical Properties

, Authors: Marco Amores, Keisuke Wada, Ken Sakaushi, Hiroshi Nishihara
Posted
Feb 21, 2020
10.26434/chemrxiv.11877042.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Permeability Through Bacterial Porins Dictates Whole Cell Compound Accumulation

, Authors: Silvia Acosta Gutiérrez, Igor Bodrenko, Matteo Ceccarelli
Posted
Feb 21, 2020
10.26434/chemrxiv.11877834.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Is Domain Knowledge Necessary for Machine Learning Materials Properties?

, Authors: Ryan Murdock, Steven Kauwe, Anthony Wang, Taylor Sparks
Posted
Feb 21, 2020
10.26434/chemrxiv.11879193.v1
 
Category: Materials Science
,
Working Paper
, Title:

An Efficient Imine Photocyclization as an Alternative to the Pictet-Spengler Reaction for the Synthesis of AzaBenzannulated Perylenediimide Dyes

, Authors: Antoine Goujon, Lou Rocard, Thomas Cauchy, Piétrick Hudhomme
Posted
Feb 21, 2020
10.26434/chemrxiv.11878086.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Atomically Precise Crystalline Materials Based on Kinetically Inert Metal Ions via Reticular Mechanopolymerization

, Authors: Wen-Yang Gao, Aishanee Sur, Chen-Hao Wang, Gregory R. Lorzing, Alexandra M. Antonio, Andrew A. Ezazi, Nattamai Bhuvanesh, Eric D. Bloch, David Powers
Posted
Feb 21, 2020
10.26434/chemrxiv.11879304.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

, Authors: Antti Pihlajamaki, Joonas Hamalainen, Joakim Linja, Paavo Nieminen, Sami Malola, Tommi Karkkainen, Hannu Hakkinen
Posted
Feb 21, 2020
10.26434/chemrxiv.11880888.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Parameterization of Divalent Cations for Coarse-Grained Simulations

, Authors: Florencia Klein, Daniela Cáceres-Rojas, Monica Carrasco, Juan Carlos Tapia, Julio Caballero, Jans Alzate-Morales, Sergio Pantano
Posted
Feb 24, 2020
10.26434/chemrxiv.11881716.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Combining Rational Design and Continuous Evolution on Minimalist Proteins That Target DNA

, Authors: Jumi Shin, Ichiro Inamoto, Inder Sheoran, Serban Popa, Montdher Hussain
Posted
Feb 24, 2020
10.26434/chemrxiv.11882142.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Bioinspired Molybdenum-Copper Molecular Catalyst for CO2 Electroreduction

, Authors: Ahmed Mouchfiq, Tanya K. Todorova, Subal Dey, Marc Fontecave, Victor Mougel
Posted
Feb 24, 2020
10.26434/chemrxiv.11882895.v1
 
Category: Materials Science
,
Working Paper
, Title:

Transformation Between 2D and 3D Covalent Organic Frameworks via Reversible [2+2] Cycloaddition

, Authors: Thaksen Jadhav, Yuan Fang, Cheng-Hao Liu, Afshin Dadvand, Ehsan Hamzehpoor, William Patterson, Antranik Jonderian, Robin Stein, Dmitrii F. Perepichka
Posted
Feb 24, 2020
10.26434/chemrxiv.11886651.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dewar Heterocycles as Versatile Monomers for Ring-Opening Metathesis Polymerization

, Authors: Sepand Nistanaki, Hosea Nelson
Posted
Feb 24, 2020
10.26434/chemrxiv.11886792.v1
 
Category: Catalysis
,
Working Paper
, Title:

Urea-Catalyzed Functionalization of Unactivated C–H Bonds

, Authors: Alex L. Bagdasarian, Stasik Popov, Benjamin Wigman, Wenjing Wei, woojin lee, Hosea Nelson
Posted
Feb 24, 2020
10.26434/chemrxiv.11886789.v1
 
Category: Materials Science
,
Working Paper
, Title:

Tetraphenylbenzene-based AIEgens: the Horizontally Oriented Emitters for highly Efficient Non-doped Deep Blue OLEDs and Host for High-Performance Hybrid WOLEDs

, Authors: Pengbo Han, Zeng Xu, Chengwei Lin, Dongge Ma, Anjun Qin, Ben Zhong Tang
Posted
Feb 24, 2020
10.26434/chemrxiv.11887026.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Facile Preparation of WO3-x Dots with Remarkably Low Toxicity and Uncompromised Activity as Coreactants for Clinic Electrochemiluminescent Diagnosis

, Authors: Deng Pan, Zhengzou Fang, Zhenqiang Ning, Qing Zhou, Erli Yang, Kaiyang Chen, Yongjun ZHENG, Yuanjian Zhang, Yanfei Shen
Posted
Feb 24, 2020
10.26434/chemrxiv.11887971.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Uncovering Alternate Pathways to Nafion Membrane Degradation in Fuel Cells with First-Principles Modeling

, Authors: Akash Bajaj, Fang Liu, Heather Kulik
Posted
Feb 24, 2020
10.26434/chemrxiv.11888205.v1
 
Category: Chemical Education
,
Working Paper
, Title:

The Chemical Bond Across the Periodic Table: Part 1 – First Row and Simple Metals

, Authors: Gabriel Freire Sanzovo Fernandes, Leonardo dos Anjos Cunha, Francisco Bolivar Correto Machado, Luiz Ferrão
Posted
Feb 24, 2020
10.26434/chemrxiv.11860941.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structure-Based Virtual Screening of Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) as Endocrine Disruptors of Androgen Receptor Activity Using Molecular Docking and Machine Learning

, Authors: Azhagiya Singam Ettayapuram Ramaprasad, Phum Tachachartvanich, Denis Fourches, Anatoly Soshilov, Jennifer C.Y. Hsieh, Michele La merrill, Martyn T. Smith, Kathleen A. Durkin
Posted
Feb 24, 2020
10.26434/chemrxiv.11886702.v1
 
Category: Catalysis
,
Working Paper
, Title:

Fe-N-C Nanozyme with Both Accelerated and Inhibited Biocatalytic Activities Capable of Accessing Drug-Drug Interaction

, Authors: Yuan Xu, Jing Xue, Qing Zhou, Yongjun ZHENG, Xinghua Chen, Songqin Liu, Yanfei Shen, Yuanjian Zhang
Posted
Feb 24, 2020
10.26434/chemrxiv.11888022.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring the Active Compounds of Traditional Mongolian Medicine in Intervention of Novel Coronavirus (2019-nCoV) Based on Molecular Docking Method

, Authors: Jiuwang Yu, Lu Wang, Lidao Bao
Posted
Feb 25, 2020
10.26434/chemrxiv.11882838.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Molecular Boron Cluster-Based Chromophore with Dual Emission

, Authors: Kierstyn P. Anderson, Mary A. Waddington, Gary J. Balaich, Julia M. Stauber, Justin R. Caram, Peter I. Djurovich, Alexander Spokoyny
Posted
Feb 25, 2020
10.26434/chemrxiv.11888619.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeting Novel Coronavirus 2019: A Systematic Drug Repurposing Approach to Identify Promising Inhibitors Against 3C-like Proteinase and 2'-O-Ribose Methyltransferase

, Authors: Rameez Jabeer Khan, Rajat Kumar Jha, Gizachew Muluneh Amera, Monika Jain, Ekampreet Singh, Amita Pathak, Rashmi Prabha Singh, Jayaraman Muthukumaran, Amit Kumar Singh
Posted
Feb 25, 2020
10.26434/chemrxiv.11888730.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?

, Authors: Richard T Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, Jonathan W. Essex
Posted
Feb 25, 2020
10.26434/chemrxiv.11813265.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Optical Control of Ca2+-Mediated Morphological Response in Glial Cells with Visible Light Using a Photocaged Kainoid

, Authors: Zhenlin tian, Mitra Sadat Tabatabaee, Simon Edemann, Julien Gibon, Frederic Menard
Posted
Feb 25, 2020
10.26434/chemrxiv.11888925.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Rethinking the Magnetic Properties of Lepidocrocite: A Density Functional Theory and Cluster Expansion Study

, Authors: Daniel Pope, Aurora Clark, Micah Prange, Kevin Rosso
Posted
Feb 25, 2020
10.26434/chemrxiv.11889030.v1
 
Category: Materials Science
,
Working Paper
, Title:

Autonomous Mesoscale Positioning Emerging from Spatiotemporally Controlled Coupling Between Self-Assembly and Gradient-Driven Molecular Fluxes

, Authors: Arno van der Weijden, Mitch Winkens, Sandra M. C. Schoenmakers, Wilhelm T.S. Huck, Peter A. Korevaar
Posted
Feb 25, 2020
10.26434/chemrxiv.11891268.v1
 
Category: Materials Science
,
Working Paper
, Title:

Cooperative and Fully Reversible Photocatalytic Colour Switching Activation in Graphene-Copper-TiO2 Nanoparticles

, Authors: David Maria Tobaldi, Luc Lajaunie, Dana Dvoranova, Bruno Figueiredo, Maria Paula Seabra, José Calvino, Vlasta Brezova, Joao Antonio Labrincha
Posted
Feb 25, 2020
10.26434/chemrxiv.11890194.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dual Cobalt and Photoredox Catalysis Enabled Intermolecular Oxidative Hydrofunctionalization

, Authors: Han-Li Sun, Fan Yang, Wei-Ting Ye, Jun-Jie Wang, Rong Zhu
Posted
Feb 25, 2020
10.26434/chemrxiv.11891580.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Azetidinimines as a Novel Series of Non-Covalent Broad-Spectrum Inhibitors of β-Lactamases with Submicromolar Activities Against Carbapenemases of Classes A, B and D

, Authors: Eugénie Romero, Saoussen Oueslati, Mohamed Benchekroun, Agathe C. A. D’Hollander, Sandrine Ventre, Kamsana Vijayakumar, Corinne Minard, Cynthia Exilie, Linda Tlili, Pascal Retailleau, Agustin Zavala, Eddy Elisée, Edithe Selwa, Laetitia A. Nguyen, Alain Pruvost, Thierry Naas, Bogdan I. Iorga, Robert Dodd, Kevin Cariou
Posted
Feb 25, 2020
10.26434/chemrxiv.11897157.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Theoretical and Experimental Investigation on the Intersystem Crossing Kinetics in Benzothioxanthene Imide Luminophores, and Their Dependence on Substituents Effects

, Authors: Laura Abad Galan, Jose Maria Andrés Castán, Clement Dalinot, Pablo Simon Marques, Philippe Blanchard, Olivier MAURY, Clement Cabanetos, Tangui Le Bahers, Cyrille Monnereau
Posted
Feb 26, 2020
10.26434/chemrxiv.11897241.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrochemical Detection of Free-Chlorine in Water Samples Facilitated by In-Situ pH Control Using Interdigitated Microelectrodes

, Authors: Alan O'Riordan, Benjamin O'sullivan, Pierre Lovera, Ian Seymour, James Rohan
Posted
Feb 26, 2020
10.26434/chemrxiv.11898126.v1
 
Category: Materials Science
,
Working Paper
, Title:

Photo-Crosslinkable, Insulating Silk Fibroin for Bioelectronics with Enhanced Cell Affinity

, Authors: Jie Ju, Ning Hu, Dana Cairns, Haitao Liu, Brian Timko
Posted
Feb 26, 2020
10.26434/chemrxiv.11888202.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Performances of Density Functionals for Open Shell First-Row Transition Metal Compounds

, Authors: Yumiao Ma
Posted
Feb 26, 2020
10.26434/chemrxiv.11888838.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Stable Isotope-Assisted Metabolomics for Deciphering Xenobiotic Metabolism in Mammalian Cell Culture

, Authors: Mira Flasch, Christoph Bueschl, Lydia Woelflingseder, Heidi E. Schwartz-Zimmermann, Gerhard Adam, Rainer Schuhmacher, Doris Marko, Benedikt Warth
Posted
Feb 26, 2020
10.26434/chemrxiv.10293224.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detecting Trace Methane Levels with Plasma Optical Emission Spectroscopy and Supervised Machine Learning

, Authors: Jordan Vincent, Hui Wang, Omar Nibouche, PAUL MAGUIRE
Posted
Feb 26, 2020
10.26434/chemrxiv.11898363.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Reversible Decarboxylation from Stable Organic Acids in Solution

, Authors: Duanyang Kong, Patrick Moon, Erica K. J. Lui, Odey Bsharat, Rylan Lundgren
Posted
Feb 26, 2020
10.26434/chemrxiv.11899755.v1
 
Category: Materials Science
,
Working Paper
, Title:

Near-IR Absorption and Photocurrent Generation Using a First-of-Its-Kind Boron Difluoride Formazanate Non-Fullerene Acceptor

, Authors: Josh D. B. Koenig, Mahmoud E. Farahat, Jasveer S. Dhindsa, Joe Gilroy, Gregory Welch
Posted
Feb 26, 2020
10.26434/chemrxiv.11899851.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Cysteine Selenosulfide Redox Switch for Protein Chemical Synthesis

, Authors: Vincent Diemer, Nathalie Ollivier, Bérénice Leclercq, Hervé Drobecq, Jérôme Vicogne, Vangelis Agouridas, Oleg Melnyk
Posted
Feb 26, 2020
10.26434/chemrxiv.11110133.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Efficient Synthesis of Tenofovir (PMPA): A Key Intermediate Leading to Tenofovir-Based HIV Medicines

, Authors: Brenden Derstine, John W. Tomlin, Cheryl Peck, Jule-Phillip Dietz, Brenden Herrera, Flavio S. P. Cardoso, Dinesh J. Paymode, Andrew C. Yue, Anthony J. Arduengo III, Till Opatz, David R. Snead, Rodger W. Stringham, D. Tyler McQuade, B. Frank Gupton
Posted
Feb 26, 2020
10.26434/chemrxiv.11900262.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Simple Spectrophotometric Method for Determination of Glyoxylic Acid in Its Synthesis Mixture

, Authors: Mazhar Abdulwahed, Lamia Mamoly, Wael Bosnali
Posted
Feb 27, 2020
10.26434/chemrxiv.11899890.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Total Synthesis of (–)-Myrifabral A and B

, Authors: Tyler J. Fulton, Anthony Chen, Michael Bartberger, Brian Stoltz
Posted
Feb 27, 2020
10.26434/chemrxiv.11900331.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biocompatible Direct Deposition of Functionalized Nanoparticles using Shrinking Surface Plasmonic Bubble

, Authors: Seunghyun Moon, Qiushi Zhang, Dezhao Huang, Satyajyoti Senapati, Hsueh-Chia Chang, Eungkyu Lee, Tengfei Luo
Posted
Feb 27, 2020
10.26434/chemrxiv.11901513.v1
 
Category: Energy
,
Working Paper
, Title:

Dataset of Standard Tests of Nafion 112 Membrane and Membrane Electrode Assembly (MEA) Activation Tests of Proton Exchange Membrane (PEM) Fuel Cell

, Authors: Sarmin Hamidi, Sepand Haghighi, Kasra Askari
Posted
Feb 27, 2020
10.26434/chemrxiv.11902023.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Small Molecule-Inducible RNA-Targeting Systems for Temporal Control of RNA Regulation

, Authors: Simone Rauch, Krysten A. Jones, Bryan Dickinson
Posted
Feb 27, 2020
10.26434/chemrxiv.11673711.v3
 
Category: Materials Science
,
Working Paper
, Title:

Diketopyrrolopyrrole Derivatives Functionalized with N-Annulated PDI and Se-Annulated PDI by Direct (Hetero)Arylation Methods

, Authors: Maryam Nazari, Gregory Welch, Thomas A. Welsh
Posted
Feb 27, 2020
10.26434/chemrxiv.11893992.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Internal Fragments Generated by Electron Ionization Dissociation Enhances Protein Top-down Mass Spectrometry

, Authors: Muhammad Zenaidee, Carter Lantz, Taylor Perkins, Janine Fu, Wonhyuek Jung, Rachel R. Ogorzalek Loo, Joseph A. Loo
Posted
Feb 27, 2020
10.26434/chemrxiv.11573337.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design, Synthesis and Pharmacological Profile of LUF7746, a Novel Covalent Partial Agonist for the Adenosine A1 Receptor

, Authors: Xue Yang, Majlen Dilweg, Dion Osemwengie, Lindsey Burggraaff, Daan van der Es, Laura Heitman, Adriaan P. IJzerman
Posted
Feb 27, 2020
10.26434/chemrxiv.11903286.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correction Terms for Calculating Binding Free Energy Using Rates from Nonequilibrium Simulations

, Authors: Robert Hall, Tom Dixon, Alex Dickson
Posted
Feb 27, 2020
10.26434/chemrxiv.11904915.v1
 
Category: Materials Science
,
Working Paper
, Title:

Mono- Versus Bicyclic Carbene Metal Amide Photoemitters: Which Design Leads to Best Performance?

, Authors: Florian Chotard, Vasily Sivchik, Mikko Linnolahti, Manfred Bochmann, Alexander Romanov
Posted
Feb 27, 2020
10.26434/chemrxiv.11905557.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Sorption Hysteresis on Soils and Sediments: Obtaining Characteristic Free Energies Using "Single-Point Desorption Isotherms"

, Authors: Mikhail Borisover
Posted
Feb 27, 2020
10.26434/chemrxiv.11859885.v2
 
Category: Analytical Chemistry
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Working Paper
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A Simple and Cost-Effective Synthesis of Sulfated β-Cyclodextrin and Its Application as Chiral Mobile Phase Additive in the Separation of Cloperastine Enantiomers

, Authors: Krishna Deshpande, Pranav Pathak, Vishvas Joshi, Stephen barton, Krishnapriya Mohanraj
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Feb 27, 2020
10.26434/chemrxiv.11907060.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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A Collocation-Based Multi-Configuration Time-Dependent Hartree Method Using Mode Combination and Improved Relaxation

, Authors: Robert Wodraszka, Tucker Carrington
Posted
Feb 27, 2020
10.26434/chemrxiv.11907288.v1
 
Category: Organic Chemistry
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Working Paper
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A General Approach to Deboronative Radical Chain Reaction with Pinacol Alkylboronic Esters

, Authors: Emy André-Joyaux, Andrey Kuzovlev, Nicholas D. C. Tappin, Philippe Renaud
Posted
Feb 27, 2020
10.26434/chemrxiv.11907291.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Xanthine-Based Photoaffinity Probes Allow Assessment of Ligand Engagement by TRPC5 Channels

, Authors: Claudia Bauer, Aisling Minard, Isabelle Pickles, Matthew Burnham, Nikil Kapur, David Beech, Stephen Muench, Megan Wright, Stuart Warriner, Robin Bon
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Feb 28, 2020
10.26434/chemrxiv.11890128.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

, Authors: Léa El Khoury, Frédéric Célerse, Louis Lagardere, Luc-Henri Jolly, Étienne Derat, Zeina Hobaika, Richard G. Maroun, Pengyu Ren, Serge Bouaziz, Nohad Gresh, Jean-Philip Piquemal
Posted
Feb 28, 2020
10.26434/chemrxiv.11336975.v3
 
Category: Analytical Chemistry
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Working Paper
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Fast Recovery of Lead from Hydrochloric Acid via a Novel Silica-Supported Anion Exchange Resin for the Determination of 210Pb in Environmental Samples

, Authors: Lifeng Chen, Jie Zhang, Xianwen He, Manqing Liu, Qiuyang Wei, Xinpeng Wang, Yuezhou Wei
Posted
Feb 28, 2020
10.26434/chemrxiv.11907750.v1
 
Category: Polymer Science
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Working Paper
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Geminal Dimethyl Substitution Enabled Controlled Ring-Opening Polymerization and Selective Depolymerization of Penicillamine-Derived β-Thiolactones

, Authors: wei xiong, Wenying Chang, Dong Shi, Lijiang Yang, Ziyou Tian, Hao Wang, Zhengchu Zhang, Xuhao Zhou, Erqiang Chen, HUA LU
Posted
Feb 28, 2020
10.26434/chemrxiv.11907918.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

An Unprecedented Octahedral Trifluoromagnesate MgF3(Wat)– Transition State Analog Reveals The Molecular Mechanism of ATP Hydrolysis by Zika Virus Helicase

, Authors: Mengyu Ge, Robert W. Molt Jr, Huw T. Jenkins, G. Michael Blackburn, Yi Jin, Alfred A. Antson
Posted
Feb 28, 2020
10.26434/chemrxiv.11908401.v1
 
Category: Inorganic Chemistry
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Working Paper
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Gas-Phase Oxidation of Reactive Organometallic Ions

, Authors: Anuj Joshi, Sofia Donnecke, Ori Granot, Dongju Shin, Scott Collins, Irina Paci, J Scott McIndoe
Posted
Feb 28, 2020
10.26434/chemrxiv.11909397.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

N-Rich Electron Acceptor: Triplet Harvesting in Multichromophoric Pyridoquinoxaline and Pyridopyrazine-Based Organic Emitters

, Authors: BAHADUR SK, Samarth Sharma, Anto James, Subhankar Kundu, Abhijit Patra
Posted
Feb 28, 2020
10.26434/chemrxiv.11910768.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Hilbert-Curve Assisted Structure Embedding Method

, Authors: Gergely Zahoranszky-Kohalmi, Kanny K. Wan, Alexander G. Godfrey
Posted
Feb 28, 2020
10.26434/chemrxiv.11911296.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Metal-Free Photoinduced Hydroalkylation Cascade Enabled by an Electron-Donor-Acceptor Complex

, Authors: José Tiago Menezes Correia, Gustavo Piva da Silva, Camila Menezes Kisukuri, Elias André, Bruno Pires, Pablo Silva Carneiro, Marcio Weber Paixão
Posted
Feb 28, 2020
10.26434/chemrxiv.11912073.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Self-Healing Injectable Polymer Hydrogel via Dynamic Thiol-Alkynone Double Addition Crosslinks

, Authors: bowen fan, Kai Zhang, Qian Liu, Rienk Eelkema
Posted
Feb 28, 2020
10.26434/chemrxiv.11912577.v1
 
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