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Physical Chemistry

Working Paper

Analytic First-Order Derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2)

Yoshio Nishimoto

Posted

Aug 01, 2019

10.26434/chemrxiv.8298776.v2

Materials Science

Working Paper

Robust Photopatterning of Gold-Thiol Self-Assembled Monolayers

Nathaniel Miller, Geoffrey Hutchison

Posted

Aug 01, 2019

10.26434/chemrxiv.9201983.v1

Biological and Medicinal Chemistry

Working Paper

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Floriane Montanari, Lara Kuhnke, Antonius ter Laak, Djork-Arné Clevert

Posted

Aug 02, 2019

10.26434/chemrxiv.9205853.v1

Physical Chemistry

Working Paper

Modeling the Electrical Double Layer to Understand the Reaction Environment in a CO2 Electrocatalytic System

Divya Bohra, Jehanzeb Chaudhry, Thomas Burdyny, Evgeny Pidko, wilson smith

Posted

Aug 02, 2019

10.26434/chemrxiv.9206075.v1

Biological and Medicinal Chemistry

Working Paper

BrtB Is a Novel O-Alkylating Enzyme That Generates Fatty Acid-Bartoloside Esters

João P. A. Reis, Sandra A. C. Figueiredo, Pedro Leao

Posted

Aug 02, 2019

10.26434/chemrxiv.9205997.v1

Energy

Working Paper

Highly Tunable Molecularly Doped Flexible Poly(dimethylsiloxane) Foam Piezoelectric Energy Harvesters

Christopher Petroff, Thomas Bina, Geoffrey Hutchison

Posted

Aug 02, 2019

10.26434/chemrxiv.7562456.v3

Biological and Medicinal Chemistry

Working Paper

Structure-Reactivity Relationships on Substrates and Inhibitors of the Lysine Deacylase Sirtuin 2 from Schistosoma Mansoni (SmSirt2)

Daria Monaldi, Dante Rotili, Julien Lancelot, Martin Marek, Nathalie Wössner, Alessia Lucidi, Daniela Tomaselli, Elizabeth Ramos-Morales, Christophe Romier, Raymond J. Pierce, Antonello Mai, Manfred Jung

Posted

Aug 02, 2019

10.26434/chemrxiv.7957544.v2

Catalysis

Working Paper

One-Dimensional TiO2@GaON Core-Shell Nanowires with Controlled Shell Thickness from Atomic Layer Deposition for Stable and Efficient Photoelectrochemical Water Splitting

Jiajia Tao, Hong-Ping Ma, Kaiping Yuan, Yang Gu, Jianwei Lian, Xiao-Xi Li, Wei Huang, Michael Nolan, hongliang lu, david wei zhang

Posted

Aug 02, 2019

10.26434/chemrxiv.9199796.v1

Physical Chemistry

Working Paper

Structural Evidence of Photoisomerization Pathways in Fluorescent Proteins

Jeffrey Chang, Matthew Romei, Steven Boxer

Posted

Aug 02, 2019

10.26434/chemrxiv.9209450.v1

Theoretical and Computational Chemistry

Working Paper

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Posted

Aug 02, 2019

10.26434/chemrxiv.9209213.v1

Organic Chemistry

Working Paper

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

Yachu Du, Kyle Plunkett

Posted

Aug 02, 2019

10.26434/chemrxiv.9209546.v1

Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

Asmus Ougaard Dohn, Elvar Jónsson, Hannes Jonsson

Posted

Aug 05, 2019

10.26434/chemrxiv.9224483.v1

Organic Chemistry

Working Paper

Concise Synthesis of Complex Taxane Diterpene Canataxpropellane by Photochemical Dearomatization

Fabian Schneider, Konstantin Samarin, Simone Zanella, Tanja Gaich

Posted

Aug 05, 2019

10.26434/chemrxiv.9229217.v1

Inorganic Chemistry

Working Paper

Ammonia Capture within Isoreticular Metal-Organic Frameworks with Rod Secondary Building Units

Shinya Moribe, Zhijie Chen, Selim Alayoglu, Zoha H. Syed, Timur Islamoglu, Omar K. Farha

Posted

Aug 05, 2019

10.26434/chemrxiv.9234971.v1

Theoretical and Computational Chemistry

Working Paper

Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods

Jihyeun Lee, Surendra Kumar, Sang-Yoon Lee, Sung Jean Park, Mi-hyun Kim

Posted

Aug 05, 2019

10.26434/chemrxiv.9211439.v1

Materials Science

Working Paper

Nanoribbons with Non-Alternant Topology from Fusion of Polyazulene: Carbon Allotropes Beyond Graphene

Qitang Fan, Daniel Martin-Jimenez, Daniel Ebeling, Claudio K. Krug, Lea Brechmann, Corinna Kohlmeyer, Gerhard Hilt, Wolfgang Hieringer, André Schirmeisen, Michael Gottfried

Posted

Aug 05, 2019

10.26434/chemrxiv.9247694.v1

Biological and Medicinal Chemistry

Working Paper

Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis

Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini, Eleni Vrontaki, Margarita Stampelou, Graham Ladds, Antonios Kolocouris

Posted

Aug 05, 2019

10.26434/chemrxiv.9248918.v1

Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Elvar Jónsson, Asmus Ougaard Dohn, Hannes Jonsson

Posted

Aug 06, 2019

10.26434/chemrxiv.9206417.v2

Inorganic Chemistry

Working Paper

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

Adam Symington, Marco Molinari, Samuel Moxon, Joseph Flitcroft, Dean Sayle, Stephen Charles Parker

Posted

Aug 06, 2019

10.26434/chemrxiv.9247709.v2

Organic Chemistry

Working Paper

Total Synthesis and Structural Revision of a Harziane Diterpenoid

Moritz Honig, Erick Carreira

Posted

Aug 06, 2019

10.26434/chemrxiv.9250340.v1

Organometallic Chemistry

Working Paper

Sterically Controlled Late-Stage C–H Alkynylation of Arenes

Arup Mondal, Hao Chen, Lea Flämig, Philipp Wedi, Manuel van Gemmeren

Posted

Aug 06, 2019

10.26434/chemrxiv.9250706.v1

Organometallic Chemistry

Working Paper

A Commercially Available Ruthenium Compound for Catalytic Hydrophosphination

Michael P. Cibuzar, Steven G. Dannenberg, Rory Waterman

Posted

Aug 06, 2019

10.26434/chemrxiv.9252680.v1

Theoretical and Computational Chemistry

Working Paper

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

Sebastian Dick, Marivi Fernandez-Serra

Posted

Aug 06, 2019

10.26434/chemrxiv.9252305.v1

Inorganic Chemistry

Working Paper

A 9-Connected Zirconium-Based Metal-Organic Framework for Ammonia Capture

Yongwei Chen, Xuan Zhang, Kaikai Ma, Zhijie Chen, Xingjie Wang, Julia Knapp, Selim Alayoglu, Fenfen Wang, Qibin Xia, Zhong Li, Timur Islamoglu, Omar Farha

Posted

Aug 06, 2019

10.26434/chemrxiv.9252692.v1

Organic Chemistry

Working Paper

Oxidative Coupling of Aryl Boronic Acids with Aryl- and Alkylamines via Cooperative Photoredox and Copper Catalysis

Jennifer Marshall, Juliana O'Brien, Andrew Wommack

Posted

Aug 06, 2019

10.26434/chemrxiv.9252971.v1

Catalysis

Working Paper

Mechanistic Insight into High Yield Electrochemical Nitrogen Reduction to Ammonia using Lithium Ions

Anku Guha, Sreekanth Narayanru, Nisheal M. Kaley, D. Krishna Rao, Jagannath Mondal, Tharangattu Narayanan

Posted

Aug 06, 2019

10.26434/chemrxiv.9255089.v1

Inorganic Chemistry

Working Paper

Influence of the Para-Substituent in Lanthanoid Complexes of Bistetrazole Substituted Calix[4]arenes

Rene Z.H. Phe, Brian Skelton, Massimiliano Massi, Mark Ogden

Posted

Aug 06, 2019

10.26434/chemrxiv.9255209.v1

Biological and Medicinal Chemistry

Working Paper

Copper–oxygen Dynamics in Tyrosinase

Nobutaka Fujieda, Sachiko Yanagisawa, Minoru Kubo, Genji Kurisu, Shinobu Itoh

Posted

Aug 06, 2019

10.26434/chemrxiv.9255251.v1

Catalysis

Working Paper

Design of Cost-Efficient and Photocatalytically Active Zn-Based MOFs Decorated with Cu2O Nanoparticles for CO2 Methanation

María Cabrero-Antonino, Sonia Remiro-Buenamañana, Manuel Souto, Antonio A. García- Valdivia, Duane Choquesillo-Lazarte, Sergio Navalón, Antonio Rodriguez-Diéguez, Guillermo Minguez Espallargas, Hemenegildo García

Posted

Aug 06, 2019

10.26434/chemrxiv.9255611.v1

Biological and Medicinal Chemistry

Working Paper

Isoquinoline-Based Biaryls as a Robust Scaffold for Microtubule Inhibitors

Yvonne Kraus, Carina Glas, Benedikt Melzer, Li Gao, Constanze Heise, Monique Preusse, Julia Ahlfeld, Franz Bracher, Oliver Thorn-Seshold

Posted

Aug 06, 2019

10.26434/chemrxiv.9255629.v1

Organic Chemistry

Working Paper

Unexpected Formation of Hexasubstituted Arenes Through a Twofold Palladium-Mediated Ligand Arylation

Corin Wagen, Bryan T. Ingoglia, Stephen L. Buchwald

Posted

Aug 07, 2019

10.26434/chemrxiv.9273059.v1

Catalysis

Working Paper

Characterization of a Reactive Rh2 Nitrenoid by Crystalline Matrix Isolation

Anuvab Das, Yu-Sheng Chen, Joseph Reibenspies, David Powers

Posted

Aug 07, 2019

10.26434/chemrxiv.9273395.v1

Organic Chemistry

Working Paper

Total Synthesis of (–)-Picrotoxinin

Steven W. M. Crossley, Guanghu Tong, Michael J. Lambrecht, Hannah E. Burdge, Ryan Shenvi

Posted

Aug 07, 2019

10.26434/chemrxiv.9275318.v1

Organic Chemistry

Working Paper

Manganese-Catalyzed Electrochemical Deconstructive Chlorination of Cycloalkanols via Alkoxy Radicals

Benjamin D. W. Allen, Mishra Deepak Hareram, Alex C. Seastram, Tom McBride, Thomas Wirth, Duncan L. Browne, Louis C. Morrill

Posted

Aug 07, 2019

10.26434/chemrxiv.9275441.v1

Physical Chemistry

Working Paper

A Reaction Kinetic Model for Vacuum-Field Catalysis Based on Vibrational Light-Matter Coupling

Hidefumi Hiura, Atef Shalabney

Posted

Aug 07, 2019

10.26434/chemrxiv.9275777.v1

Inorganic Chemistry

Working Paper

Functionalization of Peptide-coated Platinum Nanoparticles for Various Biological Applications

Michal Shoshan, Mao Li, Thomas Vonderach, Helma Wennemers

Posted

Aug 07, 2019

10.26434/chemrxiv.9170798.v2

Materials Science

Working Paper

Adhesion-Peptide Conjugates of Thermo-Responsive Polymers Co-Electrospun into Fibrous Scaffolds Enable Growth and Enzyme-Free Recovery of Quiescent Human Corneal Stromal Cells (hCSCs)

Floor Ruiter, Laura E. Sidney, Kristi L. Kiick, Joel I. Segal, cameron alexander, Felicity R. A. J. Rose

Posted

Aug 08, 2019

10.26434/chemrxiv.9307844.v2

Physical Chemistry

Working Paper

Marcus-Hush Theory Revealed by Electron Tunneling Through Hexagonal Boron Nitride

Matěj Velický, Sheng Hu, Colin R. Woods, Peter S. Toth, Viktor Zólyomi, Andre K. Geim, Hector Abruna, Kostya S. Novoselov, Robert A. W. Dryfe

Posted

Aug 08, 2019

10.26434/chemrxiv.9275135.v1

Catalysis

Working Paper

Synthesis of 2H-Chromenes via Hydrazine-Catalyzed Ring-Closing Carbonyl-Olefin Metathesis

Yunfei Zhang, Janis Jermaks, Samantha N. Macmillan, Tristan Lambert

Posted

Aug 08, 2019

10.26434/chemrxiv.9328382.v1

Analytical Chemistry

Working Paper

Reproducible Molecular Networking Of Untargeted Mass Spectrometry Data Using GNPS.

Allegra T. Aron, Emily Gentry, Kerry L. McPhail, Louis Felix Nothias, Mélissa Nothias-Esposito, Amina Bouslimani, Daniel Petras, Julia M. Gauglitz, Nicole Sikora, Fernando Vargas, Justin J. J. van der Hooft, Madeleine Ernst, Kyo Bin Kang, Christine M. Aceves, Andrés Mauricio Caraballo-Rodríguez, Irina Koester, Kelly C. Weldon, Samuel BERTRAND, Catherine Roullier, Kunyang Sun, Richard M. Tehan, Cristopher A. Boya, Christian Martin H., Marcelino Gutiérrez, Aldo Moreno Ulloa, Javier Andres Tejeda Mora, Randy Mojica-Flores, Johant Lakey-Beitia, Victor Vásquez-Chaves, Angela I. Calderón, Nicole Tayler, Robert A. Keyzers, Fidele Tugizimana, Nombuso Ndlovu, Alexander A. Aksenov, Alan K. Jarmusch, Robin Schmid, Andrew W. Truman, Nuno Bandeira, Mingxun Wang, Pieter Dorrestein

Posted

Aug 08, 2019

10.26434/chemrxiv.9333212.v1

Organic Chemistry

Working Paper

Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops

Youzhi Xu, Sebastian Gsänger, Martin B. Minameyer, Inhar Imaz, Daniel Maspoch, Oleksandr Shyshov, Fabian Schwer, Xavi Ribas, Thomas Drewello, Bernd Meyer, Max von Delius

Posted

Aug 08, 2019

10.26434/chemrxiv.9365870.v1

Organic Chemistry

Working Paper

Macrocycles of Higher ortho-Phenylenes: Assembly and Folding

Zacharias Kinney, Viraj Kirinda, Scott Hartley

Posted

Aug 08, 2019

10.26434/chemrxiv.8085143.v3

Theoretical and Computational Chemistry

Working Paper

On the Inverted Singlet-Triplet Gaps and Their Relevance to Organic Light-Emitting Diodes

Piotr de Silva

Posted

Aug 09, 2019

10.26434/chemrxiv.9199889.v2

Physical Chemistry

Working Paper

Interactions of Different Janus Particles with Passive Tracers

Purnesh Chattopadhyay, Juliane Simmchen

Posted

Aug 09, 2019

10.26434/chemrxiv.9391925.v1

Organometallic Chemistry

Working Paper

Beta-Amino Phosphine Mn Catalysts for 1,4-Transfer Hydrogenation of Chalcones and Allylic Alcohol Isomerization

Vipulan Vigneswaran, David Lacy

Posted

Aug 09, 2019

10.26434/chemrxiv.9396266.v1

Theoretical and Computational Chemistry

Working Paper

Can Machine Learning Find Extraordinary Materials?

Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks

Posted

Aug 09, 2019

10.26434/chemrxiv.9396623.v1

Organometallic Chemistry

Working Paper

Carbocations as Secondary Coordination Sphere Z-Type Ligands – Anion-Induced Au(I)/Au(III) Oxidation and Impact on Reactivity

Lewis Wilkins, Francois Gabbai

Posted

Aug 09, 2019

10.26434/chemrxiv.9404945.v1

Materials Science

Working Paper

Tetrabenzo[5.7]Fulvalene: A Forgotten Aggregation Induced-Emission Luminogen

Reece Crocker, Bolong Zhang, Domenic Pace, Wallace W. H. Wong, Thanh Vinh Nguyen

Posted

Aug 09, 2019

10.26434/chemrxiv.9413213.v1

Inorganic Chemistry

Working Paper

Ligand Assisted Volatilization and Thermal Stability of [(t-BuN=)2MoCl2]2

Michael Land, Katherine Roberston, Sean Barry

Posted

Aug 09, 2019

10.26434/chemrxiv.9413573.v1

Nanoscience

Working Paper

Biaxial Strain Tuning of Interlayer Excitons in Bilayer MoS2

Felix Carrascoso, Der-Yuh Lin, Riccardo Frisenda, Andres Castellanos-Gomez

Posted

Aug 09, 2019

10.26434/chemrxiv.9423011.v1

Organic Chemistry

Working Paper

Deeper Insight into the Protease-Mediated Formation of Pyronin Dyes and Possible Implications in the Design of Fluorogenic Probes for Bioimaging and Theranostic Prodrugs

Kévin RENAULT, Sylvain DEBIEU, Jean-Alexandre RICHARD, Anthony ROMIEU

Posted

Aug 12, 2019

10.26434/chemrxiv.9445202.v1

Catalysis

Working Paper

Investigation of Amorphous Mixed-Metal (Oxy)Fluorides as a New Class of Water Oxidation Electrocatalysts

Kévin Lemoine, Jérôme Lhoste, Annie Hémon-Ribaud, Nina Heidary, Vincent Maisonneuve, Amandine Guiet, Nikolay Kornienko

Posted

Aug 12, 2019

10.26434/chemrxiv.9456158.v1

Theoretical and Computational Chemistry

Working Paper

DFT Performance in the IQA Energy Partition of Small Water Clusters

Fernando Jiménez-Grávalos, José Luis Casals-Sainz, Evelio Francisco, Tomás Rocha-Rinza, Angel Martín Pendás, Jose Manuel Guevara-Vela

Posted

Aug 12, 2019

10.26434/chemrxiv.9461432.v1

Inorganic Chemistry

Working Paper

Strongly Coupled Redox-Linked Conformational Switching at the Active Site of the Non-Heme Iron-Dependent Dioxygenase, TauD

Christopher John, Greg M. Swain, Robert P. Hausinger, Denis A. Proshlyakov

Posted

Aug 12, 2019

10.26434/chemrxiv.9461462.v1

Biological and Medicinal Chemistry

Working Paper

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

Bella Grigorenko, Igor Polyakov, Alexander Nemukhin

Posted

Aug 12, 2019

10.26434/chemrxiv.9209180.v1

Inorganic Chemistry

Working Paper

Evaluation of the Sigma Donating and Pi Accepting Properties of N-Heterocyclic Boryl Anions

Lorenzo Romeo, Aishvaradeep Kaur, David Wilson, Caleb D. Martin, Jason Dutton

Posted

Aug 12, 2019

10.26434/chemrxiv.9505256.v1

Chemical Education

Working Paper

Piecewise 3D Printing of Crystallographic Data for Post-Printing Construction

Matthew Brown, David Hartling, Hamel N. Tailor, Ken Van Wieren, Gary Houghton, Ian McGregor, Callum D Hansen, Nabyl Merbouh

Posted

Aug 12, 2019

10.26434/chemrxiv.8233475.v7

Nanoscience

Working Paper

Symmetry Breakdown in Franckeite: Spontaneous Strain, Rippling and Interlayer Moiré

Riccardo Frisenda, Gabriel Sanchez-Santolino, Nikos Papadopoulos, Joanna Urban, Michal Baranowski, Alessandro Surrente, Duncan K. Maude, Mar Garcia-Hernandez, Herre S.J. van der Zant, Paulina Plochocka, Pablo San-Jose, Andres Castellanos-Gomez

Posted

Aug 13, 2019

10.26434/chemrxiv.9491261.v1

Physical Chemistry

Working Paper

Probing Protein Shelf Lives from Inverse Mean First Passage Times

Vishal Singh, Parbati Biswas

Posted

Aug 13, 2019

10.26434/chemrxiv.9529163.v1

Theoretical and Computational Chemistry

Working Paper

Discovery of Highly Polymorphic Organic Materials: A New Machine Learning Approach

Zied Hosni, Annalisa Riccardi, Stephanie Yerdelen, Alan R. G. Martin, Deborah Bowering, Alastair Florence

Posted

Aug 13, 2019

10.26434/chemrxiv.9524219.v1

Organic Chemistry

Working Paper

Predicting Macrocyclic Molecular Recognition with Machine Learning

Anthony Tabet, Thomas Gebhart, Guanglu Wu, Charlie Readman, Merrick Pierson Smela, Vijay. Rana, Cole Baker, Harry Bulstrode, Polina Anikeeva, David H. Rowitch, Oren Scherman

Posted

Aug 13, 2019

10.26434/chemrxiv.9540068.v1

Inorganic Chemistry

Working Paper

Self-assembly of an Organometallic Fe9O6 Cluster from Aerobic Oxidation of (tmeda)Fe(CH2tBu)2

Jonathan Kephart, Zachary Hecht, Brooke N. Livesay, Matthew P. Shores, V. Codrina Popescu, Navamoney Arulsamy, Elliott Hulley

Posted

Aug 13, 2019

10.26434/chemrxiv.9479711.v1

Inorganic Chemistry

Working Paper

Orthogonal Synthesis of Highly Porous Zr-MOFs Assembled from Simple Building Blocks for Oxygen Storage

Jiafei Lyu, Xuan Zhang, Zhijie Chen, Ryther Anderson, Xingjie Wang, Megan C. Wasson, Peng Bai, Xianghai Guo, Timur Islamoglu, Diego Gómez-Gualdrón, Omar K. Farha

Posted

Aug 13, 2019

10.26434/chemrxiv.9563087.v1

Analytical Chemistry

Working Paper

Preparation, Characterization, and Application of a Lipophilic Coated Exfoliated Egyptian Blue for Near-Infrared Luminescent Latent Fingermark Detection

Sorour Shahbazi, John Goodpaster, Gregory Smith, Thomas Becker, Simon W. Lewis

Posted

Aug 13, 2019

10.26434/chemrxiv.9569840.v1

Agriculture and Food Chemistry

Working Paper

Macroporous Poly(norbornadiene) is a Fast Oxygen Scavenger Material at Room Temperature

Efthymia Vakalopoulou, Sergey M. Borisov, Christian Slugovc

Posted

Aug 14, 2019

10.26434/chemrxiv.9124730.v2

Nanoscience

Working Paper

Ligand Mediated Nanocluster Formation with Classical and Autocatalytic Growth

Mohsen Farshad, Dylan Suvlu, Jayendran C. Rasaiah

Posted

Aug 14, 2019

10.26434/chemrxiv.9161789.v2

Biological and Medicinal Chemistry

Working Paper

A Ruthenium(II) Complex Containing a Redox-Active Semiquinonate Ligand as Potential Chemotherapeutic Agent: From Synthesis to In Vivo Studies

Anna Notaro, Angelo Frei, Riccardo Rubbiani, Marta Jakubaszek, Uttara Basu, Severin Koch, Cristina Mari, Mazzarine Dotou, Olivier Blacque, Jérémie Gouyon, Fethi Bedioui, Nils Rotthowe, Rainer F. Winter, Bruno Goud, Stefano Ferrari, Mickaël Tharaud, Martina Řezáčová, Jana Humajová, Pavel Tomšík, Gilles Gasser

Posted

Aug 14, 2019

10.26434/chemrxiv.9582527.v1

Catalysis

Working Paper

Decoupling Gas Evolution from Water-Splitting Electrodes

Pablo Peñas, Peter van der Linde, Wouter Vijselaar, Devaraj van der Meer, Detlef Lohse, Jurriaan Huskens, Han Gardeniers, Miguel Modestino, David Fernandez Rivas

Posted

Aug 14, 2019

10.26434/chemrxiv.9587933.v1

Organometallic Chemistry

Working Paper

Rh Methylidenes from Redox Cascade Activation of Chloroalkanes

Travis J. Morrow, Jordan Gipper, William E. Christman, Navamoney Arulsamy, Elliott Hulley

Posted

Aug 14, 2019

10.26434/chemrxiv.9593687.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

Thiago José Pinheiro dos Santos, Charlles Abreu, Bruno Horta, Frederico W. Tavares

Posted

Aug 14, 2019

10.26434/chemrxiv.9593585.v1

Inorganic Chemistry

Working Paper

Spontaneous Formation of Autocatalytic Sets with Self-Replicating Inorganic Metal Oxide Clusters

Haralampos N. Miras, Cole Mathis, Weimin Xuan, De-Liang Long, Robert Pow, Leroy Cronin

Posted

Aug 14, 2019

10.26434/chemrxiv.9598442.v1

Inorganic Chemistry

Working Paper

Air-Stable Hexagonal Bipyramidal Dysprosium(III) Single-Ion Magnets with Nearly Perfect D6h Local Symmetry

Zi-Han Li, Yuan-Qi Zhai, Wei-Peng Chen, You-Song Ding, Yan-Zhen Zheng

Posted

Aug 14, 2019

10.26434/chemrxiv.9606206.v1

Polymer Science

Working Paper

Muconic Acid Esters as Bio-Based Acrylate Mimics

Greg Qunitens, Jeroen Vrijsen, Peter Adriaensens, Dirk Vanderzande, Tanja Junkers

Posted

Aug 14, 2019

10.26434/chemrxiv.9611909.v1

Polymer Science

Working Paper

Poly(Boc-acryloyl hydrazide): The importance of temperature and RAFT agent degradation on its preparation

Oliver Creese, Pavan Adoni, Guanlong Su, Andrey V. Romanyuk, Paco Fernandez-Trillo

Posted

Aug 14, 2019

10.26434/chemrxiv.7742882.v2

Inorganic Chemistry

Working Paper

Photoinduced Valence Tautomerism of a Cobalt-Dioxolene Complex Revealed with Femtosecond M-Edge XANES

Ryan Ash, Kaili Zhang, Josh Vura-Weis

Posted

Aug 15, 2019

10.26434/chemrxiv.8283647.v2

Biological and Medicinal Chemistry

Working Paper

Improved GPCR Ligands Based on Genetically Impossible Nanobody-Peptide Fusions

Ross Cheloha, Fabian A. Fischer, Andrew W. Woodham, Eileen Daley, Naomi Suminski, Thomas J. Gardella, Hidde L. Ploegh

Posted

Aug 15, 2019

10.26434/chemrxiv.9619823.v1

Catalysis

Working Paper

Absolute Autocatalytic Amplification Under Heterogenous Conditions Involving Subsequent Hydride Transfer and Hemiacetal Intermediate.

Giuesppe rotunno, Dirk Petersen, Mohamed Amedjkouh

Posted

Aug 15, 2019

10.26434/chemrxiv.9619772.v1

Catalysis

Working Paper

Selective Growth of Al2O3 on Size-Selected Platinum Clusters by Atomic Layer Deposition

Timothy J. Gorey, Yang Dai, Scott Anderson, Sungsik Lee, Sungwon Lee, Soenke Siefert, Randall Winans

Posted

Aug 15, 2019

10.26434/chemrxiv.9630623.v1

Energy

Working Paper

Renewable Diesel Blendstocks and Biopriviliged Chemicals Distilled from Algal Biocrude Oil Converted via Hydrothermal Liquefaction

Wan-Ting (Grace) Chen, Zhenwei Wu, Buchun Si, Yuanhui Zhang

Posted

Aug 15, 2019

10.26434/chemrxiv.9630695.v1

Physical Chemistry

Working Paper

Observations and Theories of Quantum Effects in Proton Transfer Electrode Processes

Ken Sakaushi, Andrey Lyalin, Tetsuya Taketsugu

Posted

Aug 16, 2019

10.26434/chemrxiv.9630785.v1

Catalysis

Working Paper

Tetranuclear Copper and Mononuclear Nickel Complex of the Schiff Base of (3Z)-3-Hydrazonobutan-2-One Oxime with Different Aromatic Carbonyl Compounds: Synthesis, Single Crystal X-Ray Structure, Catecholase Activity, Phenoxazinone Synthase Activity, Catalytic Study for the Homocoupling of Benzyl Amines

Swaraj Sengupta, Sahanwaj Khan, Shyamal K. Chattopadhyay, Indrani Banerjee, Tarun K. Panda, Subhendu Naskar

Posted

Aug 16, 2019

10.26434/chemrxiv.9632036.v1

Physical Chemistry

Working Paper

Thermodynamics of Amyloid Fibril Formation from Chemical Depolymerization

Nicola Vettore, Alexander Buell

Posted

Aug 16, 2019

10.26434/chemrxiv.9632153.v1

Analytical Chemistry

Working Paper

Generalized Heterodyne Configurations for Photo-induced Force Microscopy

Le Wang, Devon Jakob, Haomin Wang, Alexis Apostolos, Marcos M. Pires, Xiaoji Xu

Posted

Aug 16, 2019

10.26434/chemrxiv.9633407.v1

Nanoscience

Working Paper

Hollow Metal Halide Perovskite Nanocrystals with Efficient Blue Emissions

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10.26434/chemrxiv.8061839.v2

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Sodium Ion Conductivity in Superionic IL-Impregnated Metal-Organic Frameworks: Enhancing Stability Through Structural Disorder

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Posted

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10.26434/chemrxiv.8325668.v1

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Aug 19, 2019

10.26434/chemrxiv.9642008.v1

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10.26434/chemrxiv.9642830.v1

Theoretical and Computational Chemistry

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ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

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10.26434/chemrxiv.7421534.v3

Materials Science

Working Paper

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Paul Iacomi, Philip L. Llewellyn

Posted

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10.26434/chemrxiv.9490526.v2

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pyGAPS: A Python-Based Framework for Adsorption Isotherm Processing and Material Characterisation

Paul Iacomi, Philip L. Llewellyn

Posted

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10.26434/chemrxiv.7970402.v2

Organic Chemistry

Working Paper

Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion

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Posted

Aug 19, 2019

10.26434/chemrxiv.9639227.v1

Theoretical and Computational Chemistry

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Jason M. Yu, Filipp Furche

Posted

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10.26434/chemrxiv.9640931.v1

Inorganic Chemistry

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Hysteretic Thermal Spin-Crossover and Symmetry Breaking in Heteroleptic Fe(II) Complexes Using Alkyl Chain Substituted 2,2’-Dipyridylamine Ligands

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Posted

Aug 19, 2019

10.26434/chemrxiv.9641990.v1

Organic Chemistry

Working Paper

Controllable, Sequential, and Stereoselective C–H Allylic Alkylation of Alkenes

Ling Qin, Mohammed Sharique, Uttam Tambar

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10.26434/chemrxiv.9642044.v1

Theoretical and Computational Chemistry

Working Paper

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Sandor Kristyan

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Aug 19, 2019

10.26434/chemrxiv.9638810.v1

Theoretical and Computational Chemistry

Working Paper

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Sandor Kristyan

Posted

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10.26434/chemrxiv.9638870.v1

Theoretical and Computational Chemistry

Working Paper

Semi-Analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian Expansion of Distance Operators W= RC1-nRD1-M, RC1-Nr12-M, R12-Nr13-M

Sandor Kristyan

Posted

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Catalysis

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Posted

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10.26434/chemrxiv.9534920.v1

Theoretical and Computational Chemistry

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A DFT Study of the Hexene Hydrogenation Catalysed by the Complex RuH(CO)(Cl)(PCy3): Monophosphine vs Diphosphine Paths

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10.26434/chemrxiv.9537704.v1

Chemical Engineering and Industrial Chemistry

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Posted

Aug 19, 2019

10.26434/chemrxiv.9542042.v1

Chemical Engineering and Industrial Chemistry

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Autonomous Control and Dynamics Simulation of a 3-Stages Countercurrent Liquid-Liquid Extraction: Trimetozine Purification as a Case Study

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Posted

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10.26434/chemrxiv.9542378.v1

Physical Chemistry

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Understanding Beam Induced Electronic Excitations in Materials

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Posted

Aug 19, 2019

10.26434/chemrxiv.7726139.v5

Organic Chemistry

Working Paper

Site-Selective Alkoxylation of Benzylic C–H Bonds via Photoredox Catalysis

Byung Joo Lee, kimberly deglopper, Tehshik Yoon

Posted

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10.26434/chemrxiv.8194226.v2

Physical Chemistry

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Paramagpy: Software for Fitting Magnetic Susceptibility Tensors Using Paramagnetic Effects Measured in NMR Spectra

Henry Orton, Thomas Huber, Gottfried Otting

Posted

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10.26434/chemrxiv.9643154.v1

Catalysis

Working Paper

Site-Selective C-H Halogenation using Flavin-Dependent Halogenases Identified via Family-Wide Activity Profiling

Brian F. Fisher, Harrison M. Snodgrass, Krysten A. Jones, Mary C. Andorfer, Jared C. Lewis

Posted

Aug 20, 2019

10.26434/chemrxiv.9674258.v1

Biological and Medicinal Chemistry

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Aug 20, 2019

10.26434/chemrxiv.9679028.v1

Catalysis

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Bioinformatics-Guided Discovery of Citrulline 4-Hydroxylase from GE81112 Biosynthesis and Rational Engineering of Its Substrate Specificity

Christian Zwick, Max Sosa, Hans Renata

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10.26434/chemrxiv.9684545.v1

Organic Chemistry

Working Paper

Intermolecular Phosphite-Mediated Radical Desulfurative Alkene Alkylation Using Thiols

John Lopp, Valerie Schmidt

Posted

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10.26434/chemrxiv.9682685.v1

Materials Science

Working Paper

Cucurbit[8]uril-Derived Graphene Hydrogels

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10.26434/chemrxiv.9684470.v1

Materials Science

Working Paper

Multi-Stimuli-Responsive Mesoporous Membranes and Effect of Molecular Architecture on Thermo- and pH-Responsive Behavior of the grafted Block Copolymer brushes

Yanchun Tang, Kohzo Ito, Hideaki Yokoyama

Posted

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10.26434/chemrxiv.7037699.v1

Materials Science

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Tuning Pore Dimensions of Mesoporous Inorganic Films by Homopolymer Swelling

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10.26434/chemrxiv.9684590.v1

Catalysis

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Molecular Engineering of β-Substituted Oxoporphyrinogens for Hydrogen-Bond Donor Catalysis

Mandeep K. Chahal, Daniel Payne, Yoshitaka Matsushita, Jan Labuta, Katsuhiko Ariga, Jonathan P. Hill

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10.26434/chemrxiv.9685481.v1

Analytical Chemistry

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Biological and Medicinal Chemistry

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A Single Polyphosphate Kinase-Based NTP Regeneration System Driving Cell-Free Protein Synthesis

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Posted

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Materials Science

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Acid Exfoliation of Imine-linked Covalent Organic Frameworks Enables Solution Processing into Crystalline Thin Films

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Posted

Aug 21, 2019

10.26434/chemrxiv.9696044.v1

Physical Chemistry

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Structural Characterisation of Amorphous Solid Dispersions via Metropolis Matrix Factorisation of Pair Distribution Function Data

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10.26434/chemrxiv.9695978.v1

Organometallic Chemistry

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Direct Ortho-Metallation of Aryl Substituted Heteroaromatic Ligands with TiCl 4 and ZrCl 4 - An Experimental and DFT Study with 2-Phenyl Indole as the Ligand.

Gregory Arzoumanidis, Ernest Chamot

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Organometallic Chemistry

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Posted

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10.26434/chemrxiv.9693506.v1

Organic Chemistry

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10.26434/chemrxiv.9696146.v1

Analytical Chemistry

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Biological and Medicinal Chemistry

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Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway

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Organic Chemistry

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Theoretical and Computational Chemistry

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10.26434/chemrxiv.9698888.v1

Theoretical and Computational Chemistry

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What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

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Aug 22, 2019

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Theoretical and Computational Chemistry

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Catalysis

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10.26434/chemrxiv.9699863.v1

Theoretical and Computational Chemistry

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Anika Schulz, Christoph R. Jacob

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Catalysis

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10.26434/chemrxiv.9700214.v1

Physical Chemistry

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Physical Chemistry

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10.26434/chemrxiv.9701468.v1

Organic Chemistry

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Materials Science

Working Paper

Supramolecular and Biomacromolecular Enhancement of Metal-Free Magnetic Resonance Imaging Contrast Agents

Hamilton Lee, Jenica Lumata, Michael A. Luzuriaga, Candace Benjamin, Olivia Brohlin, Christopher R. Parish, Steven O. Nielsen, Lloyd Lumata, Jeremiah J. Gassensmith

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10.26434/chemrxiv.9640862.v2

Polymer Science

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10.26434/chemrxiv.8870324.v2

Theoretical and Computational Chemistry

Working Paper

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10.26434/chemrxiv.8340857.v2

Energy

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10.26434/chemrxiv.8874404.v2

Catalysis

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Suong Nguyen, Phillip Murray, Robert Knowles

Posted

Aug 23, 2019

10.26434/chemrxiv.9702377.v1

Theoretical and Computational Chemistry

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10.26434/chemrxiv.9702389.v1

Materials Science

Working Paper

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Marko Melander, Hannes Jonsson

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10.26434/chemrxiv.9706040.v1

Materials Science

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Malik Salman Haider, Michael M Lübtow, Sebastian Endres, Vladimir Aseyev, Ann-Christin Pöppler, Robert Luxenhofer

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10.26434/chemrxiv.9710579.v1

Catalysis

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A Simple Nickel Catalyst Enables Broad E-Selective Alkyne Semihydrogenation

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Aug 23, 2019

10.26434/chemrxiv.9715955.v1

Catalysis

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Aug 23, 2019

10.26434/chemrxiv.9717011.v1

Organic Chemistry

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Andrew Heard, Stephen Goldup

Posted

Aug 23, 2019

10.26434/chemrxiv.9701789.v2

Catalysis

Working Paper

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Posted

Aug 26, 2019

10.26434/chemrxiv.9728285.v1

Materials Science

Working Paper

Biofunctional Catheter Coatings Based on Chitosan-Fatty Acids Derivatives

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Aug 26, 2019

10.26434/chemrxiv.9729338.v1

Materials Science

Working Paper

In Situ Monitoring of Mechanochemical Synthesis of Calcium Urea Phosphate Fertilizer Cocrystal Reveals Water-Based Autocatalysis

Patrick Julien, Luzia S. Germann, Hatem M. Titi, Martin Etter, Robert E. Dinnebier, Lohit Sharma, Jonas Baltrusaitis, Tomislav Friscic

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Aug 26, 2019

10.26434/chemrxiv.9718382.v1

Organic Chemistry

Working Paper

Selective Halogenation of Pyridines Using Designed Phosphine Reagents

Jeffrey N. Levy, Ren-Rong Liu, Andrew McNally

Posted

Aug 26, 2019

10.26434/chemrxiv.9722603.v1

Nanoscience

Working Paper

Ambient Complexation Reaction of Zinc Acetate and Ascorbic acid Leads to a New Form of Nanoscale Particles with Emergent Optical Properties

Srestha Basu, Archismita Hajra, Arun Chattopadhyay

Posted

Aug 26, 2019

10.26434/chemrxiv.9724889.v1

Organic Chemistry

Working Paper

Cocrystal Trimorphism as a Consequence of Orthogonality of Halogen- and Hydrogen-Bonding

Filip Topic, Katarina Lisac, Mihails Arhangelskis, Kari Rissanen, Dominik Cincic, Tomislav Friscic

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Aug 26, 2019

10.26434/chemrxiv.9725186.v1

Inorganic Chemistry

Working Paper

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Isaiah R. Speight, Igor Huskić, Mihails Arhangelskis, Hatem M. Titi, Robin Stein, Timothy P. Hanusa, Tomislav Friscic

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Aug 26, 2019

10.26434/chemrxiv.9725303.v1

Chemical Education

Working Paper

Design and Development of a Video Game to Assess Problem-Solving Competence in Chemistry Education

Amany Annaggar, Rüdiger Tiemann

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Aug 26, 2019

10.26434/chemrxiv.9725450.v1

Catalysis

Working Paper

Catalytic Fluorination of Boron Compounds at a Bismuth Redox Platform

Oriol Planas, Feng Wang, Markus Leutzsch, Josep Cornella

Posted

Aug 26, 2019

10.26434/chemrxiv.9729143.v1

Analytical Chemistry

Working Paper

Method for Heterogeneous Sample Analysis on LCMS Without Sample Manipulation

Muhammad Asif Alimuddin, Paul Richardson, Wei Wang, Brandon Phung, William Kim

Posted

Aug 27, 2019

10.26434/chemrxiv.9722576.v2

Physical Chemistry

Working Paper

Aroma Molecules as Dynamic Volatile Surfactants: Functionality Beyond the Scent

Oxana A. Soboleva,, Pavel V. Protsenko, Vadim V. Korolev, Jekaterina Viktorova, Alexey Yakuschenko, Ruth Kudla, Jochen S. Gutmann, Larisa Tsarkova

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Aug 27, 2019

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Physical Chemistry

Working Paper

Selective Nucleobase Pairing Extends Plausibly Prebiotic Conditions to the Solid State

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Posted

Aug 27, 2019

10.26434/chemrxiv.8327162.v2

Analytical Chemistry

Working Paper

Role of Structural Defects in the Adsorption and Separation of C3 Hydrocarbons in Zr-Fumarate-MOF (MOF-801)

Paul Iacomi, Filip Formalik, Joao Marreiros, Jin Shang, Justyna Rogacka, Alexander Mohmeyer, Peter Behrens, Rob Ameloot, Bogdan Kuchta, Philip L. Llewellyn

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10.26434/chemrxiv.8181704.v2

Catalysis

Working Paper

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Posted

Aug 27, 2019

10.26434/chemrxiv.9722348.v1

Catalysis

Working Paper

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Pradip K. Das, Sarmistha Bhunia, Priyanka Chakraborty, Atanu Rana, Abhishek Dey, Kuo-Wei Huang

Posted

Aug 27, 2019

10.26434/chemrxiv.9729878.v1

Theoretical and Computational Chemistry

Working Paper

Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

Stefan Vuckovic, Tim Gould

Posted

Aug 27, 2019

10.26434/chemrxiv.9730250.v1

Energy

Working Paper

Efficient Co-Harvesting of Solar Energy and Low-Grade Heat by Molecular Photoswitches for High Energy Density, Long-Term Stable Solar Thermal Battery

Zhao-Yang Zhang, Tao LI

Posted

Aug 27, 2019

10.26434/chemrxiv.9730694.v1

Materials Science

Working Paper

Temperature-Induced Liquid Crystal Microdroplet Formation in a Partially Miscible Liquid Mixture

Mehzabin Patel, Anand N. Pallipurath Radhakrishnan, Ludovic Bescher, Elwin Hunter-Sellars, Benjamin Schmidt-Hansberg, Esther Amstad, Stuart Ibsen, Stefan Guldin

Posted

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Catalysis

Working Paper

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Posted

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10.26434/chemrxiv.9731279.v1

Materials Science

Working Paper

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daniel rosenberg, Selim Alayoglu, robert kostecki, Musahid Ahmed

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Physical Chemistry

Working Paper

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Robert E. Duke, G. Andres Cisneros

Posted

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10.26434/chemrxiv.8316815.v3

Organic Chemistry

Working Paper

Intermolecular sp3-C–H Amination for the Synthesis of Saturated Azacycles

Kerry Betz, Nicholas Chiappini, Justin Du Bois

Posted

Aug 28, 2019

10.26434/chemrxiv.9734000.v1

Biological and Medicinal Chemistry

Working Paper

Fluoride Migration Catalysis Enables Simple, Stereoselective, and Iterative Glycosylation

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Posted

Aug 28, 2019

10.26434/chemrxiv.9735785.v1

Theoretical and Computational Chemistry

Working Paper

Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD

joshua wallace hollett, Pierre-Francois Loos

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10.26434/chemrxiv.9733607.v1

Theoretical and Computational Chemistry

Working Paper

Machine Learning for Acute Oral System Toxicity Regression and Classification

conor parks, Zied Gaieb, Rommie Amaro

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10.26434/chemrxiv.9733973.v1

Analytical Chemistry

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Aug 28, 2019

10.26434/chemrxiv.9735152.v1

Biological and Medicinal Chemistry

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Posted

Aug 28, 2019

10.26434/chemrxiv.9735161.v1

Theoretical and Computational Chemistry

Working Paper

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Thomas J. Struble, Connor W. Coley, Klavs F. Jensen

Posted

Aug 28, 2019

10.26434/chemrxiv.9735599.v1

Organic Chemistry

Working Paper

Carbon-Heteroatom Cross-Coupling via an Electronically Excited Nickel (II) Complex

Randolph Escobar, Jeffrey Johannes

Posted

Aug 28, 2019

10.26434/chemrxiv.9736049.v1

Polymer Science

Working Paper

Mechanism of Dissociation Kinetics in Polyelectrolyte Complex Micelles

Hao Wu, Jeffrey Ting, Matthew Tirrell

Posted

Aug 28, 2019

10.26434/chemrxiv.9736385.v1

Inorganic Chemistry

Working Paper

Single Crystals of Electrically Conductive 2D MOFs: Structural and Electrical Transport Properties

Robert W. Day, D. Kwabena Bediako, Mehdi Rezaee, Lucas R. Parent, Grigorii Skorupskii, Maxx Q. Arguilla, Christopher H. Hendon, Ivo Stassen, Nathan Gianneschi, Philip Kim, Mircea Dinca

Posted

Aug 29, 2019

10.26434/chemrxiv.9741146.v1

Materials Science

Working Paper

Elucidating the Impact of Charge Selective Contact in Halide Perovskite Through Impedance Spectroscopy

Mohd Taukeer Khan, Manuel Salado, Abdullah R. D. Almohammedi, Samrana Kazim, Shahzada Ahmad

Posted

Aug 29, 2019

10.26434/chemrxiv.9741335.v1

Materials Science

Working Paper

Polymer Amplification to Improve Performance and Stability Towards Semi-Transparent Perovskite Solar Cells Fabrication

Hafez Nikbakht, Ahmed Esmail Shalan, Manuel Salado, Abbas Assadi, Parviz Boroojerdian, Samrana Kazim, Shahzada Ahmad

Posted

Aug 29, 2019

10.26434/chemrxiv.9741356.v1

Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

Tim Stauch, Romit Chakraborty, Martin Head-Gordon

Posted

Aug 29, 2019

10.26434/chemrxiv.9741434.v1

Inorganic Chemistry

Working Paper

Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides

Kazuki Morita, Ji-Sang Park, Sunghyun Kim, Kenji Yasuoka, Aron Walsh

Posted

Aug 29, 2019

10.26434/chemrxiv.9741701.v1

Theoretical and Computational Chemistry

Working Paper

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

Rebecca Lindsey, Nir Goldman, Laurence E. Fried, Sorin Bastea

Posted

Aug 30, 2019

10.26434/chemrxiv.7940810.v2

Materials Science

Working Paper

Dibenzochrysene Enables Tightly Controlled Docking and Stabilizes Photoexcited States in Dual-Pore Covalent Organic Frameworks

Niklas Keller, Torben Sick, Nicolai Bach, Andreas Koszalkowski, Julian Rotter, Dana D. Medina, Thomas Bein

Posted

Aug 30, 2019

10.26434/chemrxiv.9638633.v2

Biological and Medicinal Chemistry

Working Paper

Disruption of Redox Homeostasis by Enzymatic Activation of a Triakylphosphine Probe in Mitochondria

Jade Nguyen, Alina Tirla, Pablo Rivera-Fuentes

Posted

Aug 30, 2019

10.26434/chemrxiv.9741983.v1

Organic Chemistry

Working Paper

Reinvestigation of the Synthesis of "Covalent-Assembly" Type Probes for Fluoride Ion Detection. Identification of Novel 7-(Diethylamino)coumarins with Aggregation-Induced Emission Properties

Valentin QUESNEAU, Benoît ROUBINET, Pierre-Yves RENARD, Anthony ROMIEU

Posted

Aug 30, 2019

10.26434/chemrxiv.9742688.v1

Materials Science

Working Paper

Molecular Design Realizing Very Fast Reverse Intersystem Crossing in Purely Organic Emitter

Yoshimasa Wada, Hiromichi Nakagawa, Soma Matsumoto, Yasuaki Wakisaka, Hironori Kaji

Posted

Aug 30, 2019

10.26434/chemrxiv.9745289.v1

Organic Chemistry

Working Paper

Mimicking Noncanonical Oxidations with Redox-Neutral Photocatalysis

Zheng Huang, Jean-Philip Lumb

Posted

Aug 30, 2019

10.26434/chemrxiv.9745334.v1

Inorganic Chemistry

Working Paper

Understanding of the Multiscale Self-Assembly of Metal-Organic Polyhedra Towards Functionally Graded Porous Gels

alexandre legrand, Gavin A. Craig, Mickaele Bonneau, Saori Minami, Kenji Urayama, Shuhei Furukawa

Posted

Aug 30, 2019

10.26434/chemrxiv.9746177.v1

Inorganic Chemistry

Working Paper

A Three Dimensional Hydrogen Bonded Organic Framework Assembled Through Antielectrostatic Hydrogen Bonds

Duncan Cullen, Michael Gardiner, Nicholas White

Posted

Aug 30, 2019

10.26434/chemrxiv.9746195.v1

Physical Chemistry

Working Paper

Combining Site-Directed Spin Labeling in Vivo and In-Cell EPR Distance Determination

Pia Widder, Julian Schuck, Daniel Summerer, Malte Drescher

Posted

Aug 30, 2019

10.26434/chemrxiv.9746222.v1

Organic Chemistry

Working Paper

Rationalizing the “Diels-Alderase” Activity of Pd2L4 Self-Assembled Metallocages: Enabling the Efficient Prediction of Catalytic Scaffolds

Tom A. Young, Vicente Martí-Centelles, Jianzhu Wang, Paul J. Lusby, Fernanda Duarte

Posted

Aug 30, 2019

10.26434/chemrxiv.9576644.v1

Inorganic Chemistry

Working Paper

Ordered B-Site Vacancies in an ABX3 Formate Perovskite

Hanna Boström, Jonas Bruckmoser, Andrew Goodwin

Posted

Aug 30, 2019

10.26434/chemrxiv.9746582.v1

Chemical Education

Working Paper

Make a Molecule: A Synthetic Organic and Medicinal Chemistry Workshop for High School Students

Iain A. Stepek, Raphael Hofmann, Paula L. Nichols, Andrea Aschwanden, Christophe Eckard, Patrick Aschwanden, Jeffrey Bode

Posted

Aug 30, 2019

10.26434/chemrxiv.9747368.v1

Catalysis

Working Paper

A Triazole-Substituted Aryl Iodide with Omnipotent Reactivity in Enantioselective Oxidative Couplings

Ayham Abazid, Boris Nachtsheim

Posted

Aug 30, 2019

10.26434/chemrxiv.9747674.v1

Inorganic Chemistry

Working Paper

An [FeIII34] Molecular Metal Oxide

Alice Dearle, Daniel Cutler, Hector Fraser, Sergio Sanz, Edward Lee, Sourav Dey, Ismael Diaz-Ortega, Gary Nichol, Hiroyuki Nojiri, Marco Evangelisti, Gopalan Rajaraman, Jürgen Schnack, Leroy Cronin, Euan Brechin

Posted

Aug 30, 2019

10.26434/chemrxiv.9742526.v1

Biological and Medicinal Chemistry

Working Paper

Spin-Dependent Electron Transport through Bacterial Cell Surface Multiheme Electron Conduits

Suryakant Mishra, Sahand Pirbadian, Amit Kumar Mondal, Moh El-Naggar, Ron Naaman

Posted

Aug 30, 2019

10.26434/chemrxiv.9748046.v1

Theoretical and Computational Chemistry

Working Paper

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Posted

Aug 30, 2019

10.26434/chemrxiv.9750512.v1

Materials Science

Working Paper

Quantifying Triplet State Formation in Zinc Dipyrrin Complexes

Norah Z. Alqahtani, Toni G. Blevins, Catherine McCusker

Posted

Aug 30, 2019

10.26434/chemrxiv.9750716.v1

Inorganic Chemistry

Working Paper

Periodicity in Structure, Bonding, and Reactivity for P-Block Complexes of a Geometry-Constraining Triamide Ligand

Katherine Marczenko, Joseph A Zurakowski, Marcus B. Kindervater, Samantha Jee, Toren Hynes, Nicholas Roberts, Seoyeon Park, Ulrike Werner-Zwanziger, Michael Lumsden, David N. Langelaan, Saurabh Chitnis

Posted

Aug 30, 2019

10.26434/chemrxiv.9750764.v1

Physical Chemistry

Working Paper

Relaxation Dynamics of Hydrated Thymine, Thymidine, and Thymidine Monophosphate Probed by Liquid Jet Time-Resolved Photoelectron Spectroscopy

Blake Erickson, Zachary Heim, Elisa Pieri, Erica Liu, Todd J. Martínez, Daniel Neumark

Posted

Aug 30, 2019

10.26434/chemrxiv.9750872.v1

Analytical Chemistry

Working Paper

Acoustic Immunosensing of Exosomes Using a Quartz Crystal Microbalance with Dissipation Monitoring

Jugal Suthar, Edward Parsons, Bart Hoogenboom, Gareth Williams, Stefan Guldin

Posted

Aug 30, 2019

10.26434/chemrxiv.9751682.v1

Archive August 2019

Analytic First-Order Derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2)

Robust Photopatterning of Gold-Thiol Self-Assembled Monolayers

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Modeling the Electrical Double Layer to Understand the Reaction Environment in a CO2 Electrocatalytic System

BrtB Is a Novel O-Alkylating Enzyme That Generates Fatty Acid-Bartoloside Esters

Highly Tunable Molecularly Doped Flexible Poly(dimethylsiloxane) Foam Piezoelectric Energy Harvesters

Structure-Reactivity Relationships on Substrates and Inhibitors of the Lysine Deacylase Sirtuin 2 from Schistosoma Mansoni (SmSirt2)

One-Dimensional TiO2@GaON Core-Shell Nanowires with Controlled Shell Thickness from Atomic Layer Deposition for Stable and Efficient Photoelectrochemical Water Splitting

Structural Evidence of Photoisomerization Pathways in Fluorescent Proteins

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation​

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

Concise Synthesis of Complex Taxane Diterpene Canataxpropellane by Photochemical Dearomatization

Ammonia Capture within Isoreticular Metal-Organic Frameworks with Rod Secondary Building Units

Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods

Nanoribbons with Non-Alternant Topology from Fusion of Polyazulene: Carbon Allotropes Beyond Graphene

Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

Total Synthesis and Structural Revision of a Harziane Diterpenoid

Sterically Controlled Late-Stage C–H Alkynylation of Arenes

A Commercially Available Ruthenium Compound for Catalytic Hydrophosphination

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

A 9-Connected Zirconium-Based Metal-Organic Framework for Ammonia Capture

Oxidative Coupling of Aryl Boronic Acids with Aryl- and Alkylamines via Cooperative Photoredox and Copper Catalysis

Mechanistic Insight into High Yield Electrochemical Nitrogen Reduction to Ammonia using Lithium Ions

Influence of the Para-Substituent in Lanthanoid Complexes of Bistetrazole Substituted Calix[4]arenes

Copper–oxygen Dynamics in Tyrosinase

Design of Cost-Efficient and Photocatalytically Active Zn-Based MOFs Decorated with Cu2O Nanoparticles for CO2 Methanation

Isoquinoline-Based Biaryls as a Robust Scaffold for Microtubule Inhibitors

Unexpected Formation of Hexasubstituted Arenes Through a Twofold Palladium-Mediated Ligand Arylation

Characterization of a Reactive Rh2 Nitrenoid by Crystalline Matrix Isolation

Total Synthesis of (–)-Picrotoxinin

Manganese-Catalyzed Electrochemical Deconstructive Chlorination of Cycloalkanols via Alkoxy Radicals

A Reaction Kinetic Model for Vacuum-Field Catalysis Based on Vibrational Light-Matter Coupling

Functionalization of Peptide-coated Platinum Nanoparticles for Various Biological Applications

Adhesion-Peptide Conjugates of Thermo-Responsive Polymers Co-Electrospun into Fibrous Scaffolds Enable Growth and Enzyme-Free Recovery of Quiescent Human Corneal Stromal Cells (hCSCs)

Marcus-Hush Theory Revealed by Electron Tunneling Through Hexagonal Boron Nitride

Synthesis of 2H-Chromenes via Hydrazine-Catalyzed Ring-Closing Carbonyl-Olefin Metathesis

Reproducible Molecular Networking Of Untargeted Mass Spectrometry Data Using GNPS.

Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops

Macrocycles of Higher ortho-Phenylenes: Assembly and Folding

On the Inverted Singlet-Triplet Gaps and Their Relevance to Organic Light-Emitting Diodes

Interactions of Different Janus Particles with Passive Tracers

Beta-Amino Phosphine Mn Catalysts for 1,4-Transfer Hydrogenation of Chalcones and Allylic Alcohol Isomerization

Can Machine Learning Find Extraordinary Materials?

Carbocations as Secondary Coordination Sphere Z-Type Ligands – Anion-Induced Au(I)/Au(III) Oxidation and Impact on Reactivity

Tetrabenzo[5.7]Fulvalene: A Forgotten Aggregation Induced-Emission Luminogen

Ligand Assisted Volatilization and Thermal Stability of [(t-BuN=)2MoCl2]2

Biaxial Strain Tuning of Interlayer Excitons in Bilayer MoS2

Deeper Insight into the Protease-Mediated Formation of Pyronin Dyes and Possible Implications in the Design of Fluorogenic Probes for Bioimaging and Theranostic Prodrugs

Investigation of Amorphous Mixed-Metal (Oxy)Fluorides as a New Class of Water Oxidation Electrocatalysts

DFT Performance in the IQA Energy Partition of Small Water Clusters

Strongly Coupled Redox-Linked Conformational Switching at the Active Site of the Non-Heme Iron-Dependent Dioxygenase, TauD

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

Evaluation of the Sigma Donating and Pi Accepting Properties of N-Heterocyclic Boryl Anions

Piecewise 3D Printing of Crystallographic Data for Post-Printing Construction

Symmetry Breakdown in Franckeite: Spontaneous Strain, Rippling and Interlayer Moiré

Probing Protein Shelf Lives from Inverse Mean First Passage Times

Discovery of Highly Polymorphic Organic Materials: A New Machine Learning Approach

Predicting Macrocyclic Molecular Recognition with Machine Learning

Self-assembly of an Organometallic Fe9O6 Cluster from Aerobic Oxidation of (tmeda)Fe(CH2tBu)2

Orthogonal Synthesis of Highly Porous Zr-MOFs Assembled from Simple Building Blocks for Oxygen Storage

Preparation, Characterization, and Application of a Lipophilic Coated Exfoliated Egyptian Blue for Near-Infrared Luminescent Latent Fingermark Detection

Macroporous Poly(norbornadiene) is a Fast Oxygen Scavenger Material at Room Temperature

Ligand Mediated Nanocluster Formation with Classical and Autocatalytic Growth

A Ruthenium(II) Complex Containing a Redox-Active Semiquinonate Ligand as Potential Chemotherapeutic Agent: From Synthesis to In Vivo Studies

Decoupling Gas Evolution from Water-Splitting Electrodes

Rh Methylidenes from Redox Cascade Activation of Chloroalkanes

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

Spontaneous Formation of Autocatalytic Sets with Self-Replicating Inorganic Metal Oxide Clusters

Air-Stable Hexagonal Bipyramidal Dysprosium(III) Single-Ion Magnets with Nearly Perfect D6h Local Symmetry

Muconic Acid Esters as Bio-Based Acrylate Mimics

Poly(Boc-acryloyl hydrazide): The importance of temperature and RAFT agent degradation on its preparation

Photoinduced Valence Tautomerism of a Cobalt-Dioxolene Complex Revealed with Femtosecond M-Edge XANES

Improved GPCR Ligands Based on Genetically Impossible Nanobody-Peptide Fusions

Absolute Autocatalytic Amplification Under Heterogenous Conditions Involving Subsequent Hydride Transfer and Hemiacetal Intermediate.

Selective Growth of Al2O3 on Size-Selected Platinum Clusters by Atomic Layer Deposition

Renewable Diesel Blendstocks and Biopriviliged Chemicals Distilled from Algal Biocrude Oil Converted via Hydrothermal Liquefaction

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation