Archive | ChemRxiv | Cambridge Open Engage

Louis Martini, Bettina Keller

Extended Peptide Basis Set for Variational Markov Models: Secondary Structure, Orthonormality, and Undersampled Transitions

Posted

Nov 02, 2018

10.26434/chemrxiv.7276859.v1

Angel Martín Pendás, Evelio Francisco

Quantum Chemical Topology as a Theory of Open Quantum Systems

Posted

Nov 02, 2018

10.26434/chemrxiv.7278935.v1

Matias Berdakin, José Eduardo Barrios Vargas, Luis E. F. Foa Torres

Directional Control of Charge and Valley Currents in a Graphene-Based Device

Posted

Nov 02, 2018

10.26434/chemrxiv.7283177.v1

Chemical Engineering and Industrial Chemistry

10.26434/chemrxiv.7284932.v1

Model Reduction in Large Chemical Systems- an Alternative Method Applying Discrete Approximation

Magne Fjeld

Posted

Nov 02, 2018

Energy

Adam Rieth, Ashley M. Wright, Sameer Rao, Hyunho Kim, Alina LaPotin, Evelyn N. Wang, Mircea Dinca

Tunable Metal-Organic Frameworks Enable High Efficiency Cascaded Adsorption Heat Pumps

Posted

Nov 02, 2018

10.26434/chemrxiv.7289732.v1

Mohammad Albayer, Jason Dutton

Synthesis of Cationic Gold(Iii) Complexes Using Iodine(Iii)

Posted

Nov 02, 2018

10.26434/chemrxiv.7291079.v1

Joe Sweeney, Julien Doulcet, Bimod Thapa

Synthesis of 3-Substituted Pyrrolidines via Palladium-Catalysed Hydroarylation

Posted

Nov 02, 2018

10.26434/chemrxiv.7285016.v2

Mark Chilenski, Cara Murphy, Gil Raz

A Fast Approximation for Adaptive Wavelength Selection for Infrared Chemical Sensors

Posted

Nov 02, 2018

10.26434/chemrxiv.7286243.v1

Daniel Reker, Gonçalo Bernardes, Tiago Rodrigues

Evolving and Nano Data Enabled Machine Intelligence for Chemical Reaction Optimization

Posted

Nov 02, 2018

10.26434/chemrxiv.7291205.v1

Daniel Claudino, Nicholas Mayhall

Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories

Posted

Nov 05, 2018

10.26434/chemrxiv.7277045.v2

Ranjan Sasmal, Nilanjana Das Saha, Florian Schueder, Divyesh Joshi, Vasu Sheeba, Ralf Jungmann, Sarit Agasti

Dynamic Supramolecular Interaction in Cucurbit[7]uril Host-Guest Complex Enables Autonomous Single Molecule Blinking and Super-Resolution Imaging in Cells and Tissues

Posted

Nov 05, 2018

10.26434/chemrxiv.7291274.v1

Oscar Méndez-Lucio, Benoit Baillif, Djork-Arné Clevert, David Rouquié, Joerg Wichard

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Posted

Nov 05, 2018

10.26434/chemrxiv.7294388.v1

Rangana Wijayapala, Satish Mishra, Bill Elmore, Charles Freeman Jr, Santanu Kundu

Synthesis and Characterization of Crosslinked Polymers from Cottonseed Oil

Posted

Nov 05, 2018

10.26434/chemrxiv.7295654.v1

Nicolas Dubouis, Alessandra Serva, Elodie Salager, Michael Deschamps, Mathieu Salanne, Alexis Grimaud

The Fate of Water at the Electrochemical Interfaces: Electrochemical Behavior of Free Water vs. Coordinating Water

Posted

Nov 05, 2018

10.26434/chemrxiv.7140782.v2

Attabey Rodríguez Benítez, Sara Tweedy, Summer A. Baker Dockrey, April L. Lukowski, Troy Wymore, Dheeraj Khare, Charles L. Brooks III, Janet L. Smith, Alison Narayan

Structural Basis for Selectivity in Flavin-Dependent Monooxygenase-Catalyzed Oxidative Dearomatization

Posted

Nov 06, 2018

10.26434/chemrxiv.7297766.v1

Vincent van der Puyl, Joseph Derosa, Keary Engle

Directed, Nickel-Catalyzed Umpolung 1,2-Carboamination of Alkenyl Carbonyl Compounds

Posted

Nov 06, 2018

10.26434/chemrxiv.7301453.v1

Francesca Firth, Matthew Cliffe, Diana Vulpe, Peyman Moghadam, David Fairen-jimenez, ben slater, Clare P. Grey

Engineering New Defective Phases of UiO Family Metal-Organic Frameworks with Water

Posted

Nov 07, 2018

10.26434/chemrxiv.7301951.v1

Joseph Derosa, Roman Kleinmans, Van Tran, Malkanthi Karunananda, Steven Wisniewski, Martin Eastgate, Keary Engle

Nickel-Catalyzed 1,2-Diarylation of Simple Alkenyl Amides

Posted

Nov 07, 2018

10.26434/chemrxiv.7300058.v1

Luling Wu, Liyuan Liu, Hai-Hao Han, Xue Tian, Maria Odyniec, Adam Sedgwick, Xiao-Peng He, Steven Bull, Tony James

ESIPT-Based Fluorescence Probe for the Ratiometric Detection of Superoxide

Posted

Nov 07, 2018

10.26434/chemrxiv.7302266.v1

Jacob Boes, Osman Mamun, Kirstin Winther, Thomas Bligaard

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

Posted

Nov 08, 2018

10.26434/chemrxiv.7303460.v1

Rebecca Beveridge, Lukasz Migas, Rahul Das, Rohit Pappu, Richard Kriwacki, Perdita E. Barran

Ion Mobility Mass Spectrometry Uncovers the Impact of the Patterning of Oppositely Charged Residues on the Conformational Distributions of Intrinsically Disordered Proteins

Posted

Nov 08, 2018

10.26434/chemrxiv.7312277.v1

Sri Nimmagadda, Mingyu Liu, Malkanthi Karunananda, De-Wei Gao, Omar Apolinar, Jason Chen, Peng Liu, Keary Engle

Catalytic, Enantioselective α-Alkylation of Azlactones with Non-Conjugated Alkenes via Directed Nucleopalladation

Posted

Nov 08, 2018

10.26434/chemrxiv.7313615.v1

Vincent Grenier, Brittany Daws, Pei Liu, Evan Miller

Spying on Neuronal Membrane Potential with Genetically Targetable Voltage Indicators

Posted

Nov 08, 2018

10.26434/chemrxiv.7313657.v1

Energy

Paul Kitz, Matthew Lacey, Petr Novák, Erik Berg

Operando EQCM-D with Simultaneous in Situ EIS: New Insights into Interphase Formation in Li-Ion Batteries

Posted

Nov 08, 2018

10.26434/chemrxiv.7314746.v1

Alex James, Matthew Derry, Jennifer Train, Robert Dawson

Luminescent Water Dispersible Microporous Polymeric Nanospheres

Posted

Nov 08, 2018

10.26434/chemrxiv.7314779.v1

Cian Kingston, Michael Wallace, Alban J. Allentoff, Justine deGruyter, Jason Chen, Sharon Gong, Samuel Bonacorsi, Jr., Phil Baran

Direct Carbon Isotope Exchange Through Decarboxylative Carboxylation

Posted

Nov 09, 2018

10.26434/chemrxiv.7318871.v1

Earth, Space, and Environmental Chemistry

Igor Huskić, Novendra Novendra, Dae-Woo Lim, Filip Topic, Hatem M. Titi, Igor Pekov, Sergey Krivovichev, Alexandra Navrotsky, Hiroshi Kitagawa, Tomislav Friscic

Proton Conductivity, Stability and Potential for Polymorphism in Metal-Organic Framework Minerals

Posted

Nov 09, 2018

10.26434/chemrxiv.7315043.v1

Suzanne Wallace, Jarvist Frost, Aron Walsh

Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

Posted

Nov 12, 2018

10.26434/chemrxiv.6326021.v2

Johannes P. Dürholt, Guillaume Fraux, François-Xavier Coudert, Rochus Schmid

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Posted

Nov 12, 2018

10.26434/chemrxiv.7322183.v1

Yuxuan Ye, Seoung-Tae Kim, Jinhoon Jeong, Mu-Hyun Baik, Stephen L. Buchwald

CuH-Catalyzed Enantioselective Alkylation of Indole Derivatives with Ligand-Controlled Regiodivergence

Posted

Nov 12, 2018

10.26434/chemrxiv.7323995.v1

Nanoscience

Mina R. Narouz, Kimberly M. Osten, Phillip J. Unsworth, Renee W. Y. Man, Kirsi Salorinne, Shinjiro Takano, Ryohei Tomihara, Sami Kaappa, Sami Malola, Cao Thang Dinh, J. Daniel Padmos, Kennedy Ayoo, Garrett J. Patrick, Masakazu Nambo, J. Hugh Horton, Edward H. Sargent, Hannu Häkkinen, Tatsuya Tsukuda, Cathleen Crudden

N-Heterocyclic carbene-functionalized magic number gold nanoclusters

Posted

Nov 12, 2018

10.26434/chemrxiv.7323989.v1

Timothy Newhouse, Daria E. Kim, Joshua E. Zweig

Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB

Posted

Nov 13, 2018

10.26434/chemrxiv.7322330.v1

Michael Daugherty, Edon Vitaku, Rebecca Li, Austin Evans, Anton Chavez, William Dichtel

Improved Synthesis of β-Ketoenamine-Linked Covalent Organic Frameworks via Monomer Exchange Reactions

Posted

Nov 13, 2018

10.26434/chemrxiv.7325126.v1

Elizabeth Larocque, Nimmashetti Naganna, Herman Sintim

Nicotinamide-Ponatinib, HSN748, a Potent Anti-CML and Anti-AML Compound with Better Kinase Selectivity than Ponatinib

Posted

Nov 13, 2018

10.26434/chemrxiv.7325162.v1

Richard Y. Liu, Yujing Zhou, Yang Yang, Stephen L. Buchwald

Enantioselective Allylation from Allene, a Petroleum Cracking Byproduct

Posted

Nov 13, 2018

10.26434/chemrxiv.7325210.v1

Thorsten Teuteberg, Marco Eckhoff, Ricardo A. Mata

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

Posted

Nov 13, 2018

10.26434/chemrxiv.7326491.v1

Earth, Space, and Environmental Chemistry

Jana Johansson, Matthew Salter, Juan Acosta Navarro, Caroline Leck, E. Douglas Nilsson, Ian T. Cousins

Global Transport of Perfluoroalkyl Acids via Sea Spray Aerosol

Posted

Nov 13, 2018

10.26434/chemrxiv.7326716.v1

Niamh Creedon, Riona sayers, Benjamin O'sullivan, emer kennedy, Pierre Lovera, Alan O'Riordan

Label-Free Impedimetric Nanoband Sensor for Detection of Both Bovine Viral Diarrhoea Virus (BVDV) and Antibody (BVDAb) in Serum

Posted

Nov 13, 2018

10.26434/chemrxiv.7326719.v1

Benjamin Stenton, Bruno Oliveira, João Conde, Magda Negrão, Miguel Godinho Ferreira, Rita Fior, Gonçalo Bernardes

Cisplatin-Triggered Bioorthogonal Decaging of Amide Bonds for Targeted-Drug Activation in vivo

Posted

Nov 13, 2018

10.26434/chemrxiv.7327904.v1

Stacy Malaker, Kayvon Pedram, Michael J. Ferracane, Elliot C. Woods, Jessica Kramer, Oliver Dorigo, Carolyn Bertozzi

A Mucin-Specific Protease Enables Molecular and Functional Analysis of Human Cancer-Associated Mucins

Posted

Nov 13, 2018

10.26434/chemrxiv.7330676.v1

Arni Sturluson, Melanie T. Huynh, Arthur H. P. York, Cory Simon

Eigencages: Learning a Latent Space of Porous Cage Molecules

Posted

Nov 14, 2018

10.26434/chemrxiv.6991112.v3

Shuangjia Zheng, Xin Yan, Yuedong Yang, Jun Xu

Identifying Structure-Property Relationships through SMILES Syntax Analysis With Self-Attention Mechanism

Posted

Nov 14, 2018

10.26434/chemrxiv.7295903.v2

Michael A. Luzuriaga, Raymond P. Welch, Madushani Dharmawardana, Candace Benjamin, Shaobo Li, Sarah Popal, Lana H. Tuong, Chayton Creswell, Jeremiah J. Gassensmith

Enhanced Stability and Controlled Delivery of MOF Encapsulated Vaccines and Their Immunogenic Response In Vivo

Posted

Nov 14, 2018

10.26434/chemrxiv.7335122.v1

Steven Boggess, Shivaani Gandhi, Brian Siemons, Nathaniel Huebsch, Kevin Healy, Evan Miller

New Molecular Scaffolds for Fluorescent Voltage Indicators

Posted

Nov 14, 2018

10.26434/chemrxiv.7338683.v1

Devon Jakob, Le Wang, Haomin Wang, Xiaoji Xu

Spectro-mechanical Characterization of Aromaticity and Maturity of Kerogens in Oil Shale at 6 nm Spatial Resolution

Posted

Nov 14, 2018

10.26434/chemrxiv.7336160.v1

Sebastián N. Jäger, Exequiel O. J. Porta, Guillermo Labadie

Convenient Synthesis of the Immunogenic Glycolipid BbGL1

Posted

Nov 14, 2018

10.26434/chemrxiv.7335935.v1

Juan P. Mora-Fuentes, Alberto Riaño-Carnerero, Diego Cortizo-Lacalle, Akinori Saeki, Manuel Melle-Franco, Aurelio Mateo-Alonso

Giant Star-Shaped Nitrogen-Doped Nanographenes

Posted

Nov 15, 2018

10.26434/chemrxiv.7342943.v1

Kyle Blakeney, Philip Martin, Charles Winter

A Volatile Dialane Complex from Ring-Expansion of an N-Heterocyclic Carbene and its Use in Atomic Layer Deposition of Aluminum Metal Films

Posted

Nov 15, 2018

10.26434/chemrxiv.7343861.v1

Anastasiya Bavykina, Irina Yarulina, Lieven Gevers, Mohamed Nejib Hedhili, Xiaohe Miao, Adrian Ramirez, Oleksii Pustovarenko, Alla Dikhtiarenko, Amandine Cadiau, Samy Ould-Chikh, Jorge Gascon

Turning a Methanation Catalyst into a Methanol Producer: In-Co Catalysts for the Direct Hydrogenation of CO2 to Methanol

Posted

Nov 16, 2018

10.26434/chemrxiv.7346693.v1

Thomas Siemon, Simon Steinhauer, Mathias Christmann

Synthesis of (+)-Darwinolide, a Biofilm-Penetrating Anti-MRSA Agent

Posted

Nov 16, 2018

10.26434/chemrxiv.7352459.v1

Chemical Education

Antoine Taly, Francesco Nitti, Marc Baaden, samuela pasquali

Molecular Modeling as the Spark for Active Learning Approaches for Interdisciplinary Biology Teaching

Posted

Nov 16, 2018

10.26434/chemrxiv.7352120.v1

Kirsten Winther, Max J. Hoffmann, Osman Mamun, Jacob R. Boes, Jens K. Nørskov, Michal Bajdich, Thomas Bligaard

Catalysis-hub.org: An Open Electronic Structure Database for Surface Reactions

Posted

Nov 19, 2018

10.26434/chemrxiv.7336094.v2

Rob Barringer, Thomas Meier

Illuminating the Secrets of Crystals - Microcrystal Electron Diffraction in Structural Biology

Posted

Nov 19, 2018

10.26434/chemrxiv.6894605.v2

Christoph Bannwarth, Sebastian Ehlert, Stefan Grimme

GFN2-xTB - an Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Posted

Nov 19, 2018

10.26434/chemrxiv.7246238.v2

Etienne Rochette, Frédéric-Georges Fontaine

Isodesmic C-H Borylation: Perspectives and Proof of Concept of Transfer Borylation Catalysis

Posted

Nov 19, 2018

10.26434/chemrxiv.7354331.v1

10.26434/chemrxiv.7354670.v1

Model Reduction in Chemical Systems- an Alternative Method Applying Discrete Approximation

Magne Fjeld

Posted

Nov 19, 2018

Sandepan Maity, Robert Flowers

Mechanistic Study and Development of Catalytic Reactions of Sm(II)

Posted

Nov 19, 2018

10.26434/chemrxiv.7355069.v1

Nanoscience

Shin Hum Cho, Sandeep Ghosh, Zachariah J. Berkson, Jordan A. Hachtel, Jianjian Shi, Xunhua Zhao, Lauren C. Reimnitz, Clayton J. Dahlman, Yujing Ho, Anni Yang, Yuanyue Liu, Juan-Carlos Idrobo, Bradley F. Chmelka, Delia Milliron

Syntheses of Colloidal F:In2O3 Cubes: Fluorine-Induced Faceting and Infrared Plasmonic Response

Posted

Nov 19, 2018

10.26434/chemrxiv.7355042.v1

Hanna Boström, Ines E. Collings, Andrew Cairns, Carl P. Romao, Andrew Goodwin

High-Pressure Behaviour of Prussian Blue Analogues: Interplay of Hydration, Jahn-Teller Distortions and Vacancies

Posted

Nov 19, 2018

10.26434/chemrxiv.7358375.v1

Chloe Coates, Harry Gray, Johnathan Bulled, Hanna Boström, Arkadiy Simonov, Andrew Goodwin

Ferroic Multipolar Order and Disorder in Cyanoelpasolite Molecular Perovskites

Posted

Nov 19, 2018

10.26434/chemrxiv.7358363.v1

Namini Paranawithana, Andre F. Martins, Veronica Clavijo-Jordan, Piyu Zhao, Sara Chirayil, Gabriele Meloni, Dean Sherry

A Responsive MRI Contrast Agent for Detection of Excess copper(II) in the Liver in Vivo

Posted

Nov 20, 2018

10.26434/chemrxiv.7359095.v1

Anil Tipirneni, Hasan Zerze, Ece Tukenmez, Niyazi Bicak, Anthony J. McHugh

Acid Catalyzed Polymerization of Phenyl Ethane 1,2-diol for One-Pot Synthesis of Organosoluble Poly(phenylene Vinylene)

Posted

Nov 20, 2018

10.26434/chemrxiv.7359998.v1

Andrew Carrier, Collins Nganou, David Oakley, Yongli Chen, Ken Oakes, Stephanie MacQuarrie, Xu Zhang

Selective Generation of Singlet Oxygen in Chloride Accelerated Copper Fenton Chemistry

Posted

Nov 20, 2018

10.26434/chemrxiv.7364225.v1

Jean-Michel Guay, Antonio Calà Lesina, Graham Killaire, Peter Gordon, Choloong Hahn, Sean Barry, Lora Ramunno, Pierre Berini, Arnaud Weck

Tunable Plasmonic Colours by Atomic Layer Deposition of Alumina

Posted

Nov 21, 2018

10.26434/chemrxiv.7364696.v1

Miguel Rivera, Michael Dommett, Rachel Crespo Otero

ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals

Posted

Nov 21, 2018

10.26434/chemrxiv.7364768.v1

Ryan-Rhys Griffiths, Philippe Schwaller, Alpha Lee

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

Posted

Nov 21, 2018

10.26434/chemrxiv.7366973.v1

Laura Marvin, Wynter Paiva, Nicole Gill, Marissa A. Morales, Jeffrey Mark Halpern, James Vesenka, Eva Rose Balog

Flow Imaging Microscopy as a Novel Tool for High-Throughput Evaluation of Elastin-like Polymer Coacervates

Posted

Nov 21, 2018

10.26434/chemrxiv.7367708.v1

Sahil Gulania, Thomas-C. Jagau, Anna I. Krylov

EOM-CC Guide for Fock-Space Travel: The C2 Edition

Posted

Nov 23, 2018

10.26434/chemrxiv.7368299.v1

Yanna Liu, Evan S. Richardson, Andrew E. Derocher, Nicholas J. Lunn, Hans-Joachim Lehmler, Xueshu Li, Yifeng Zhang, Julia Yue Cui, Lihua Cheng, Jonathan W. Martin

Hundreds of Unrecognized Halogenated Contaminants Discovered in Polar Bear Blood

Posted

Nov 23, 2018

10.26434/chemrxiv.7332764.v1

Michael Smith, Kyle Reichl, Randolph Escobar, Thomas Heavey, David Coker, Scott Schaus, John Porco

Asymmetric Synthesis of Griffipavixanthone Employing a Chiral Phosphoric Acid-Catalyzed Cycloaddition

Posted

Nov 23, 2018

10.26434/chemrxiv.7373969.v1

Victoria T. Lim, Christopher I. Bayly, Laszlo Fusti-Molnar, David Mobley

Assessing the Conformational Equilibrium of Carboxylic Acid via QM and MD Studies on Acetic Acid

Posted

Nov 23, 2018

10.26434/chemrxiv.7374131.v1

Rachael L. Smith, Martin Vickers, Christoph Salzmann

Stacking Disorder by Design: Factors Governing the Polytypism of Silver Iodide upon Precipitation and Formation from the Superionic Phase

Posted

Nov 23, 2018

10.26434/chemrxiv.7376111.v1

Sandra Kaabel, Robin Stein, Maria Fomitšenko, Ivar Järving, Tomislav Friscic, Riina Aav

Size-Control by Anion Templating in Mechanochemical Synthesis of Hemicucurbiturils in the Solid State

Posted

Nov 23, 2018

10.26434/chemrxiv.7376489.v1

Ashour A. Ahmed, Stella Gypser, Peter Leinweber, Dirk Freese, Oliver Kühn

Infrared Spectroscopic Characterization of Phosphate Binding at the Goethite-Water Interface

Posted

Nov 23, 2018

10.26434/chemrxiv.7370048.v2

George Petsis, Zoi Salta, Agnie M. Kosmas, Oscar Ventura

Theoretical Study of the Microhydration of 1-Chloro and 2-Chloro Ethanol as a Clue for Their Relative Propensity Toward Dehalogenation

Posted

Nov 26, 2018

10.26434/chemrxiv.7378445.v1

Dae-Woon Lim, Hiromu Tsukada, Akihito Shigematsu, Teppei Yamada, Kazuya Otsubo, Alexander E. Khudozhitkov, Alexander G. Stepanov, Daniil I. Kolokolov, Mitsuhiko Maesato, Hiroshi Kitagawa

Ammonia as Proton Conducting Medium Confined in Porous Materials

Posted

Nov 26, 2018

10.26434/chemrxiv.7319273.v1

Harunobu Mitsunuma, Shun Tanabe, Hiromu Fuse, Kei Ohkubo, Motomu Kanai

Catalytic Asymmetric Allylation of Aldehydes with Alkenes Mediated by Organophotoredox and Chiral Chromium Hybrid Catalysis

Posted

Nov 26, 2018

10.26434/chemrxiv.7379396.v1

Anastasia Vogel, Mark forster, Liam Wilbraham, Charlotte Smith, Alexander Cowan, Martijn Zwijnenburg, Seb Sprick, Andrew I. Cooper

Photocatalytically Active Ladder Polymers

Posted

Nov 26, 2018

10.26434/chemrxiv.7381025.v1

Leonhard Möckl, Kayvon Pedram, Anish R. Roy, Venkatesh Krishnan, Anna-Karin Gustavsson, Oliver Dorigo, Carolyn Bertozzi, W.E. Moerner

Quantitative Super-Resolution Microscopy of the Mammalian Glycocalyx

Posted

Nov 27, 2018

10.26434/chemrxiv.7381724.v1

Adeayo Ajala, Vamsee K. Voora, Narbe Mardirossian, Filipp Furche, Paesani Lab

Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

Posted

Nov 27, 2018

10.26434/chemrxiv.7381943.v1

Masato Sumita, Ryo Tamura, Kenji Homma, Chioko Kaneta, Koji Tsuda

Li-ion Conductive Li3PO4-Li3BO3-Li2SO4 Mixture: Prevision through Density Functional Molecular Dynamics and Machine Learning

Posted

Nov 27, 2018

10.26434/chemrxiv.7387103.v1

Celia Castillo-Blas, María de las Nieves López-Salas, María C. Gutiérrez, Inés Puente-Orench, Enrique Gutiérrez-Puebla, María Luisa Ferrer, María Ángeles Monge, Felipe Gándara

Encoding Metal-Cation Arrangements in Metal-Organic Frameworks for Programming the Composition of Electrocatalytically Active Multi-Metal Oxides

Posted

Nov 28, 2018

10.26434/chemrxiv.7388318.v1

Charles Eldrid, Jakub Ujma, Symeon Kalfas, nick tomczyk, Kevin Giles, mike morris, Konstantinos Thalassinos

Gas Phase Stability of Protein Ions in a Cyclic Ion Mobility Spectrometry Travelling Wave Device

Posted

Nov 28, 2018

10.26434/chemrxiv.7388723.v1

Cornelius Pieterse, Frederik Busse, Friedjof Tellkamp, Wesley D. Robertson, R. J. Dwayne Miller

Femtosecond Pumping Rate Dependence of Fragmentation Mechanisms in Matrix-Assisted Laser Desorption Ionization

Posted

Nov 28, 2018

10.26434/chemrxiv.6450380.v2

Matthew L. Landry, Grace McKenna, Noah Burns

Enantioselective Synthesis of Azamerone

Posted

Nov 28, 2018

10.26434/chemrxiv.7369844.v2

Daryl Staveness, James L. Collins III, Rory C. McAtee, Corey Stephenson

Exploiting Imine Photochemistry for Masked N-Centered Radical Reactivity

Posted

Nov 28, 2018

10.26434/chemrxiv.7390421.v1

Sjors Bakels, E.M. Meijer, Mart Greuell, Sebastiaan Porskamp, George Rouwhorst, Jerome Mahe, Marie-Pierre Gaigeot, Anouk Rijs

Interactions of Aggregating Peptides Probed by IR-UV Action Spectroscopy

Posted

Nov 28, 2018

10.26434/chemrxiv.7392278.v1

Paweł T. Panek, Adrian Hoeske, Christoph R. Jacob

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

Posted

Nov 29, 2018

10.26434/chemrxiv.7295534.v2

Harley L. Worthy, Husam Sabah Auhim, William David Jamieson, Jacob pope, Aaron Wall, Daniel Watkins, Rachel Johnson, Pierre Rizkallah, Oliver K. Castell, Dafydd Jones

Positive Functional Synergy of Structurally Integrated, Designed Artificial Protein Dimers Assembled by Fully Genetically Encoded Click Chemistry

Posted

Nov 29, 2018

10.26434/chemrxiv.7388468.v1

Chemical Education

Thibaud Rossel, Marc Creus

La Chimie en Couleurs: Socially-Relevant and Original Research in Chemistry at High-Schools Using Modest Resources

Posted

Nov 29, 2018

10.26434/chemrxiv.7396757.v1

Lisa Alcock, Bruno Oliveira, Michael Deery, Tara Pukala, Michael Perkins, Gonçalo Bernardes, Justin Chalker

Norbornene Probes for the Detection of Cysteine Sulfenic Acid in Cells

Posted

Nov 29, 2018

10.26434/chemrxiv.7396958.v1

Xiao Cai, Anargul Tohti, Cristian Ramirez, Hassan Harb, Hrant Hratchian, Ben Stokes

Dispersion-Controlled Regioselective Acid-Catalyzed Intramolecular Hydroarylation of cis-Methindolylstyrenes to Access Tetrahydrobenzo[cd]indoles

Posted

Nov 29, 2018

10.26434/chemrxiv.7397492.v1

Lukas Turcani, Rebecca L. Greenaway, Kim Jelfs

Machine Learning for Organic Cage Property Prediction

Posted

Nov 30, 2018

10.26434/chemrxiv.6995018.v3

Etienne A. LaPierre, Warren Piers, Jian-Bin Li, Chris Gendy

Synthesis and Structures of Stable Pt(II) and (IV) Alkylidenes: Evidence for π-Bonding and Relativistic Stabilization

Posted

Nov 30, 2018

10.26434/chemrxiv.7399532.v1

Sigbjørn Løland Bore, Hima Bindu Kolli, Toshihiro Kawakatsu, Giuseppe Milano, Michele Cascella

Mesoscale Electrostatics Driving Particle Dynamics in Non-Homogeneous Dielectrics

Posted

Nov 30, 2018

10.26434/chemrxiv.7398719.v1

Demyan E. Prokopchuk, Geoffrey M. Chambers, Eric D. Walter, Michael T. Mock, Morris Bullock

H2 Binding, Splitting, and Net Hydrogen Atom Transfer at a Paramagnetic Iron Complex

Posted

Nov 30, 2018

10.26434/chemrxiv.7403960.v1

Masha Elkin, Anthony Scruse, Aneta Turlik, Timothy Newhouse

Computational and Synthetic Investigation of Cationic Rearrangement in the Putative Biosynthesis of Justicane Triterpenoids

Posted

Nov 30, 2018

10.26434/chemrxiv.7399271.v2

Organometallic Chemistry

Addison Desnoyer, Weiying He, Shirin Behyan, Weiling Chiu, Jennifer Love, Pierre Kennepohl

The importance of ligand-induced backdonation in the stabilization of square planar d10 nickel π-complexes

Posted

Nov 30, 2018

10.26434/chemrxiv.6442871.v2

Alexander C. Forse, Phillip J. Milner, Jung-Hoon Lee, Halle N. Redfearn, Julia Oktawiec, Rebecca L. Siegelman, Jeffrey D. Martell, Bhavish Dinakar, Leo B. Porter-Zasada, Miguel I. Gonzalez, Jeffrey B. Neaton, Jeffrey R. Long, Jeffrey A. Reimer

Elucidating CO2 Chemisorption in Diamine-Appended Metal–Organic Frameworks

Posted

Nov 30, 2018

10.26434/chemrxiv.7106318.v2

Organometallic Chemistry