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Analytical Chemistry

Working Paper

Small-Molecule (Micro)arrays for Sensitive Multiplex Metabolites Detection by Surface Plasmon Resonance Imaging

Yong Cao, Mark T. McDermott

Version undefined posted 01 March 2018

Posted

Mar 01, 2018

10.26434/chemrxiv.5930644.v1

Inorganic Chemistry

Working Paper

Guest-Dependent Stabilization of the Low Spin State in Spin-Crossover Metal-Organic Frameworks

C. Huy Pham, Paesani Lab

Version undefined posted 02 March 2018

Posted

Mar 02, 2018

10.26434/chemrxiv.5938228.v1

Analytical Chemistry

Working Paper

Synthesis of Mesoscale, Crumpled, Reduced Graphene Oxide Roses by Water-in-Oil Emulsion Approach

Shruti Sharma, Viet Hung Pham, Jorge A. Boscoboinik, Fernando Camino, James H. Dickerson, Rina Tannenbaum

Version undefined posted 02 March 2018

Posted

Mar 02, 2018

10.26434/chemrxiv.5940799.v1

Analytical Chemistry

Working Paper

Size and Concentration Determination of Colloidal Nanocrystals by Small-Angle X-Ray Scattering

Jorick Maes, Nicolo Castro, Kim De Nolf, Willem Walravens, Benjamin Abécassis, Zeger Hens

Version undefined posted 02 March 2018

Posted

Mar 02, 2018

10.26434/chemrxiv.5942920.v1

Inorganic Chemistry

Working Paper

Understanding the Capacity Loss in LNMO-LTO Lithium-Ion Cells at Ambient and Elevated Temperatures

Burak Aktekin, Matthew J. Lacey, Tim Nordh, Reza Younesi, Carl Tengstedt, Wolfgang Zipprich, Daniel Brandell, Kristina Edström

Version undefined posted 05 March 2018

Posted

Mar 05, 2018

10.26434/chemrxiv.5944228.v1

Nanoscience

Working Paper

Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots

Oscar A. Douglas-Gallardo, Cristián Gabriel Sánchez, Esteban Vöhringer-Martinez

Version undefined posted 05 March 2018

Posted

Mar 05, 2018

10.26434/chemrxiv.5944273.v1

Analytical Chemistry

Working Paper

A Surface Plasmon Resonance Based Inhibition Immunoassay for Sensitive and Selective Detection of 17β-Estradiol

Yong Cao, Mark T. McDermott

Version undefined posted 05 March 2018

Posted

Mar 05, 2018

10.26434/chemrxiv.5945005.v1

Physical Chemistry

Working Paper

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

Daniel R. Moberg, Shelby C. Straight, Paesani Lab

Version undefined posted 06 March 2018

Posted

Mar 06, 2018

10.26434/chemrxiv.5938177.v2

Nanoscience

Working Paper

A Blueprint for the Synthesis and Characterisation of Thin Graphene Oxide with Controlled Lateral Dimensions for Biomedicine

Artur Rodrigues, Leon Newman, Neus Lozano, Sourav Prasanna Mukherjee, Bengt Fadeel, Cyrill Bussy, Kostas Kostarelos

Version undefined posted 06 March 2018

Posted

Mar 06, 2018

10.26434/chemrxiv.5909824.v2

Inorganic Chemistry

Working Paper

Remarkable Sensing Behavior of Pyrazole-based Chemosensor Towards Cu(II) Ion Detection: Synthesis, Characterization and Theoretical Investigations

Nagaraj Nayak, Shiva Prasad Kollur, Renjith Raveendran Pillai, Stevan Armaković, Sanja J. Armaković

Version undefined posted 06 March 2018

Posted

Mar 06, 2018

10.26434/chemrxiv.5950327.v1

Theoretical and Computational Chemistry

Working Paper

ChemOS: An Orchestration Software to Democratize Autonomous Discovery

Loı̈c M. Roch, Florian Häse, Christoph Kreisbeck, Teresa Tamayo-Mendoza, Lars P. E. Yunker, Jason E. Hein, Alan Aspuru-Guzik

Version undefined posted 07 March 2018

Posted

Mar 07, 2018

10.26434/chemrxiv.5953606.v1

Analytical Chemistry

Working Paper

Networking Chemical Robots Using Twitter for #RealTimeChem

Dario Caramelli, Daniel Salley, Alon Henson, Gerardo Aragon Camarasa, Salah Sharabi, Graham Keenan, Leroy Cronin

Version undefined posted 07 March 2018

Posted

Mar 07, 2018

10.26434/chemrxiv.5952655.v1

Chemical Education

Working Paper

A Unifying Principle for a Researcher Learning Safety: Reduce Uncertainty!

Camilla Kao, Russell Furr

Version undefined posted 07 March 2018

Posted

Mar 07, 2018

10.26434/chemrxiv.5917162.v5

Materials Science

Working Paper

Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal-Organic Frameworks

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, Sebastian Ehrling, Ulrich Stoeck, Pascal Yot, Paul Iacomi, Philip Llewellyn, Guillaume Maurin, François-Xavier Coudert, Stefan Kaskel

Version undefined posted 08 March 2018

Posted

Mar 08, 2018

10.26434/chemrxiv.5962240.v1

Polymer Science

Working Paper

Endgroup and Sidechain Functionalization of Surface-Initiated ROMP Thin Films: Progress Towards ROMP-Based Molecular Wires

Nicholas Marshall

Version undefined posted 08 March 2018

Posted

Mar 08, 2018

10.26434/chemrxiv.5954518.v2

Materials Science

Working Paper

Screening and characterization of ternary oxides for high temperature carbon capture

Michael Gaultois, Matthew T Dunstan, Adam W Bateson, Martin Chan, Clare P Grey

Version undefined posted 13 March 2018

Posted

Mar 13, 2018

10.26434/chemrxiv.5563204.v2

Earth, Space, and Environmental Chemistry

Working Paper

Radiocarbon (14C) Concentration of Local Pollution in Street Trees Located at Intersections

Daisuke Ogawa

Version undefined posted 13 March 2018

Posted

Mar 13, 2018

10.26434/chemrxiv.5970868.v1

Organometallic Chemistry

Working Paper

Designing Stability into Thermally Reactive Plumbylenes

Goran Bacic, David Zanders, Anjana Devi, Sean Barry

Version undefined posted 13 March 2018

Posted

Mar 13, 2018

10.26434/chemrxiv.5972863.v1

Biological and Medicinal Chemistry

Working Paper

Protein-Protein Interaction Network Analysis and Identification of Key Players in nor-NOHA and NOHA Mediated Pathways for Treatment of Cancer through Arginase Inhibition: Insights from Systems Biology

Ishtiaque Ahammad

Version undefined posted 19 March 2018

Posted

Mar 19, 2018

10.26434/chemrxiv.5993326.v1

Physical Chemistry

Working Paper

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

Qi Li, Adam J. Zaczek, Timothy M. Korter, J. Axel Zeitler, Michael T. Ruggiero

Version undefined posted 19 March 2018

Posted

Mar 19, 2018

10.26434/chemrxiv.5995078.v1

Analytical Chemistry

Working Paper

mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets

Andrew Dalke, Jerome Hert, Christian Kramer

Version undefined posted 19 March 2018

Posted

Mar 19, 2018

10.26434/chemrxiv.5999375.v1

Catalysis

Working Paper

Mesoporous SiO2–TiO2 Epoxidation Catalysts: Tuning Surface Polarity to Improve Performance in the Presence of Water

Valentin Smeets, Lilia Ben Mustapha, Josefine Schnee, Eric M. Gaigneaux, Damien Debecker

Version undefined posted 20 March 2018

Posted

Mar 20, 2018

10.26434/chemrxiv.6002354.v1

Physical Chemistry

Working Paper

Surface confinement induces the formation of solid - like insulating ionic liquid nanostructures

Massimiliano Galluzzi, Simone Bovio, Paolo Milani, Alessandro Podestà

Version undefined posted 20 March 2018

Posted

Mar 20, 2018

10.26434/chemrxiv.5573287.v2

Physical Chemistry

Working Paper

A New Kinetic Model for Multicomponent Adsorption in Batch Systems

yongson hong, Kye-Ryong Sin, Yong-U Ri, Jong-Su Pak, Yung Jon, Chol-Sik Kim, Chol-Su Jang, Hye-Ryon Ju, Sung-Hwan Ri

Version undefined posted 21 March 2018

Posted

Mar 21, 2018

10.26434/chemrxiv.5899393.v2

Chemical Education

Working Paper

Who Makes the Call --- and How?

Camilla Kao, Che-I Kao

Version undefined posted 21 March 2018

Posted

Mar 21, 2018

10.26434/chemrxiv.5990998.v2

Nanoscience

Working Paper

Direct Assembly of Large Area Nanoparticle Arrays

Paul Mulvaney, HEYOU ZHANG, CALUM KINNEAR, Jasper Cadusch, TIMOTHY JAMES, ANN ROBERTS

Version undefined posted 21 March 2018

Posted

Mar 21, 2018

10.26434/chemrxiv.6008222.v1

Catalysis

Working Paper

Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions

Katharina J. Hock, Anja Knorrscheidt, Renè Hommelsheim, Junming Ho, Martin J. Weissenborn, Rene M. Koenigs

Version undefined posted 21 March 2018

Posted

Mar 21, 2018

10.26434/chemrxiv.6011096.v1

Theoretical and Computational Chemistry

Working Paper

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

Maximiliano Riquelme, Alejandro Lara, David L. Mobley, Toon Vestraelen, Adelio R Matamala, Esteban Vöhringer-Martinez

Version undefined posted 22 March 2018

Posted

Mar 22, 2018

10.26434/chemrxiv.6015611.v1

Physical Chemistry

Working Paper

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Carlos Outeiral, Mark Vincent, Ángel Martín Pendás, Paul L. A. Popelier

Version undefined posted 22 March 2018

Posted

Mar 22, 2018

10.26434/chemrxiv.6015848.v1

Theoretical and Computational Chemistry

Working Paper

Random Versus Systematic Errors in Reaction Enthalpies Computed Using Semi-empirical and Minimal Basis Set Methods

Jimmy Kromann, Alexander Welford, Anders Steen Christensen, Jan H. Jensen

Version undefined posted 23 March 2018

Posted

Mar 23, 2018

10.26434/chemrxiv.5809380.v3

Materials Science

Working Paper

High Aspect Ratio Nanotubes Assembled from Macrocyclic Iminium Salts

Chao Sun, Meng Shen, Anton Davidovich Chavez, Austin Evans, Xiaolong Liu, Boris Harutyunyan, Nathan Flanders, Mark Hersam, Michael J Bedzyk, Monica Olvera de la Cruz, William Dichtel

Version undefined posted 23 March 2018

Posted

Mar 23, 2018

10.26434/chemrxiv.6016355.v1

Inorganic Chemistry

Working Paper

Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal-Organic Framework Zn2(dobpdc)

Alexander C. Forse, Stephen A. Altobelli, Stefan Benders, Mark S. Conradi, Jeffrey A. Reimer

Version undefined posted 23 March 2018

Posted

Mar 23, 2018

10.26434/chemrxiv.6020006.v1

Biological and Medicinal Chemistry

Working Paper

Anti-proliferative Activity of N-Heterocyclic Carbenes Derived from Guanosine

Maria Inês Leitão, Federico Herrera, Ana Petronilho

Version undefined posted 26 March 2018

Posted

Mar 26, 2018

10.26434/chemrxiv.6022919.v1

Physical Chemistry

Working Paper

Stability of Adsorbed Water on TiO2-TiN Interfaces. A First Principles and Ab Initio Thermodynamics Investigation.

Michael Nolan, Jose Julio Gutierrez Moreno, Pierre Loverra, Marco Fronzi, Alan O'Riordan

Version undefined posted 26 March 2018

Posted

Mar 26, 2018

10.26434/chemrxiv.6022241.v1

Physical Chemistry

Working Paper

Synthesis, PtS-Type Structure, and Anomalous Mechanics of the Cd(CN)2 Precursor Cd(NH3)2[Cd(CN)4]

Andrew Goodwin, Chloe Coates, Joshua Makepeace, Andrew Seel, Mia Baise, Ben Slater

Version undefined posted 26 March 2018

Posted

Mar 26, 2018

10.26434/chemrxiv.6024893.v1

Catalysis

Working Paper

Activation of CO2 at Chromia-Nanocluster-Modified Rutile and Anatase TiO2

Michael Nolan, Marco Fronzi

Version undefined posted 26 March 2018

Posted

Mar 26, 2018

10.26434/chemrxiv.6025658.v1

Biological and Medicinal Chemistry

Working Paper

Artificial Intelligence Recognizes β-Lapachone as an Allosteric 5- Lipoxygenase Inhibitor

Gonçalo Bernardes, Tiago Rodrigues, Markus Werner, Jakob Roth, Eduardo H. G. da Cruz, Marta C. Marques, Susana A. Lobo, Andreas Koeberle, Francisco Corzana, Eufrânio N. da Silva Júnior, Oliver Werz

Version undefined posted 27 March 2018

Posted

Mar 27, 2018

10.26434/chemrxiv.6026795.v1

Biological and Medicinal Chemistry

Working Paper

Statistical Force-Field for Structural Modeling Using Chemical Cross-Linking/mass Spectrometry Distance Constraints

Allan J. R. Ferrari, Fabio C. Gozzo, Leandro Martinez

Version undefined posted 27 March 2018

Posted

Mar 27, 2018

10.26434/chemrxiv.6030563.v1

Catalysis

Working Paper

Three-Component [1+1+1] Cyclopropanation with Ruthenium(II)

Tanner C. Jankins, Robert R. Fayzullin, Eugene Khaskin

Version undefined posted 28 March 2018

Posted

Mar 28, 2018

10.26434/chemrxiv.6025772.v2

Physical Chemistry

Working Paper

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

Yasemin Basdogan, John Keith

Version undefined posted 28 March 2018

Posted

Mar 28, 2018

10.26434/chemrxiv.6045422.v1

Catalysis

Working Paper

Size Tunable Synthesis and Surface Chemistry of Metastable TiO2-Bronze Nanocrystals

Jonas Billet, Wouter Dujardin, Katrien De Keukeleere, Klaartje De Buysser, Jonathan De Roo, Isabel Van Driessche

Version undefined posted 29 March 2018

Posted

Mar 29, 2018

10.26434/chemrxiv.6057431.v1

Archive March 2018

Small-Molecule (Micro)arrays for Sensitive Multiplex Metabolites Detection by Surface Plasmon Resonance Imaging

Guest-Dependent Stabilization of the Low Spin State in Spin-Crossover Metal-Organic Frameworks

Synthesis of Mesoscale, Crumpled, Reduced Graphene Oxide Roses by Water-in-Oil Emulsion Approach

Size and Concentration Determination of Colloidal Nanocrystals by Small-Angle X-Ray Scattering

Understanding the Capacity Loss in LNMO-LTO Lithium-Ion Cells at Ambient and Elevated Temperatures

Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots

A Surface Plasmon Resonance Based Inhibition Immunoassay for Sensitive and Selective Detection of 17β-Estradiol

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

A Blueprint for the Synthesis and Characterisation of Thin Graphene Oxide with Controlled Lateral Dimensions for Biomedicine

Remarkable Sensing Behavior of Pyrazole-based Chemosensor Towards Cu(II) Ion Detection: Synthesis, Characterization and Theoretical Investigations

ChemOS: An Orchestration Software to Democratize Autonomous Discovery

Networking Chemical Robots Using Twitter for #RealTimeChem

A Unifying Principle for a Researcher Learning Safety: Reduce Uncertainty!

Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal-Organic Frameworks

Endgroup and Sidechain Functionalization of Surface-Initiated ROMP Thin Films: Progress Towards ROMP-Based Molecular Wires

Screening and characterization of ternary oxides for high temperature carbon capture

Radiocarbon (14C) Concentration of Local Pollution in Street Trees Located at Intersections

Designing Stability into Thermally Reactive Plumbylenes

Protein-Protein Interaction Network Analysis and Identification of Key Players in nor-NOHA and NOHA Mediated Pathways for Treatment of Cancer through Arginase Inhibition: Insights from Systems Biology

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets

Mesoporous SiO2–TiO2 Epoxidation Catalysts: Tuning Surface Polarity to Improve Performance in the Presence of Water

Surface confinement induces the formation of solid - like insulating ionic liquid nanostructures

A New Kinetic Model for Multicomponent Adsorption in Batch Systems

Who Makes the Call --- and How?

Direct Assembly of Large Area Nanoparticle Arrays

Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Random Versus Systematic Errors in Reaction Enthalpies Computed Using Semi-empirical and Minimal Basis Set Methods

High Aspect Ratio Nanotubes Assembled from Macrocyclic Iminium Salts

Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal-Organic Framework Zn2(dobpdc)

Anti-proliferative Activity of N-Heterocyclic Carbenes Derived from Guanosine

Stability of Adsorbed Water on TiO2-TiN Interfaces. A First Principles and Ab Initio Thermodynamics Investigation.

Synthesis, PtS-Type Structure, and Anomalous Mechanics of the Cd(CN)2 Precursor Cd(NH3)2[Cd(CN)4]

Activation of CO2 at Chromia-Nanocluster-Modified Rutile and Anatase TiO2

Artificial Intelligence Recognizes β-Lapachone as an Allosteric 5- Lipoxygenase Inhibitor

Statistical Force-Field for Structural Modeling Using Chemical Cross-Linking/mass Spectrometry Distance Constraints

Three-Component [1+1+1] Cyclopropanation with Ruthenium(II)

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

Size Tunable Synthesis and Surface Chemistry of Metastable TiO2-Bronze Nanocrystals