Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

Fatty Acid Fueled Transmembrane Chloride Transport

Ethan N.W. Howe, Philip Gale

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.6823352.v3

Materials Science

Working Paper

Adsorption of Fibrinogen and Fibronectin on Elastomeric Poly(butylene Succinate) Copolyesters

Peter Sobolewski, N. Sanjeeva Murthy, Joachim Kohn, Miroslawa El Fray

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.7976942.v2

Materials Science

Working Paper

Three-Dimensional Printing of Proteinaceous Structures by Aqueous Solvent-Directed Molecular Assembly

Xuan Mu, Yu Wang, Chengchen Guo, Yamin Li, Shengjie Ling, Wenwen Huang, Peggy Cebe, Huan-Hsuan Hsu, Fabio De Ferrari, Xiaocheng Jiang, Qiaobing Xu, Alessandra Balduini, Fiorenzo G. Omenetto, David L. Kaplan

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.8206469.v1

Analytical Chemistry

Working Paper

Quantitative Amplitude- and Phase- Contrast Plasmonic Microscopy with High Spatial Resolution

Yuting Yang, Chunhui Zhai, Ab Lateef Khan, Hui Yu

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.8208602.v1

Biological and Medicinal Chemistry

Working Paper

Surface Co-Presentation of BMP-2 and Integrin Selective Ligands at the Nanoscale Favors β1 Integrin Adhesion

Francesca Posa, Elisabeth Baha-Schwab, Qiang Wei, Adriana Di Benedetto, Stefanie Neubauer, Horst Kessler, Joachim P. Spatz, Corinne Albigès-Rizo, Giorgio Mori, Ada Cavalcanti

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.8209349.v1

Materials Science

Working Paper

Electrically Enhanced Hydrogen Adsorption in Metal-Organic Frameworks

Liviu Zarbo, Marius Oancea, Emmanuel Klontzas, Emmanuel Tylianakis, Ioana G. Grosu, George E. Froudakis

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.8209304.v1

Physical Chemistry

Working Paper

Electronic Properties of Graphene-ZnO Interface: A Density Functional Theory Investigation

Maryam Fathzadeh, Hamoon Fahrvandi, Ebrahim Nadimi

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.8214425.v1

Physical Chemistry

Working Paper

A New Four-Parameter Cubic Equation of State for Predicting Fluid Phase Behavior

zhiren he

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.8215715.v1

Theoretical and Computational Chemistry

Working Paper

Multi-Target Dopamine D3 Receptor Modulators: Actionable Knowledge for Drug Design from Molecular Dynamics and Machine Learning

Mariarosaria Ferraro, Sergio Decherchi, Alessio De Simone, Maurizio Recanatini, Andrea Cavalli, Giovanni Bottegoni

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.8216060.v1

Biological and Medicinal Chemistry

Working Paper

Optical Control of Small Molecule-Induced Protein Degradation

Yuta Naro, Kristie Darrah, Alexander Deiters

Version undefined posted 03 June 2019

Posted

Jun 03, 2019

10.26434/chemrxiv.8216714.v1

Biological and Medicinal Chemistry

Working Paper

Rational Engineering of Hydratase from Lactobacillus Acidophilus Reveals Critical Residues Directing Substrate Specificity and Regioselectivity

Bekir Engin Eser, Michal Poborsky, Rongrong Dai, Shigenobu Kishino, Anita Ljubic, Michiki Takeuchi, Charlotte Jacobsen, Jun Ogawa, Peter Kristensen, Zheng Guo

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8217326.v2

Physical Chemistry

Working Paper

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

Henrik Pedersen, Björn Alling, Hans Högberg, Annop Ektarawong

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8052218.v3

Materials Science

Working Paper

A Surface Inhibiting Effect in Chemical Vapor Deposition of Boron-Carbon Thin Films from Trimethylboron

Laurent Souqui, Hans Högberg, Henrik Pedersen

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.7663109.v2

Analytical Chemistry

Working Paper

Functionalized Titanium Oxide Nanowire Substrate for Surface-Assisted Laser Desorption/ionization Imaging Mass Spectrometry

Ewelina P. Dutkiewicz, Han-Jung Lee, Cheng-Chih Hsu, Yu-Liang Yang

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8217479.v1

Theoretical and Computational Chemistry

Working Paper

Insights into Non-Covalent Interactions with a Machine-Learned Electron Density

Alberto Fabrizio, Andrea Grisafi, Benjamin Meyer, Michele Ceriotti, Clemence Corminboeuf

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8217929.v1

Inorganic Chemistry

Working Paper

Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2

Michael Jones, Philip J. Reeves, Ieuan D. Seymour, Matthew J. Cliffe, Siân E. Dutton, Clare P. Grey

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8218004.v1

Theoretical and Computational Chemistry

Working Paper

RISC and Dense Fingerprints

Andrew Dalke

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8218517.v1

Analytical Chemistry

Working Paper

BODIPY Fluorophores for Membrane Potential Imaging

Jenna Franke, Benjamin Raliski, Steven Boggess, Divya Natesan, Evan Koretsky, Patrick Zhang, Rishikesh Kulkarni, Parker Deal, Evan Miller

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8219057.v1

Organometallic Chemistry

Working Paper

Formazanate Complexes of Bis-Cyclometalated Iridium

Evanta Kabir, Ge Mu, David A. Momtaz, Noah A. Bryce, Thomas Teets

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8220722.v1

Analytical Chemistry

Working Paper

Atropselective Disposition of 2,2',3,4',6-Pentachlorobiphenyl (PCB 91) and Identification of Its Metabolites in Mice with Liver-specific Deletion of Cytochrome P450 Reductase

Xianai Wu, Guangshu Zhai, Jerald L. Schnoor, Hans-Joachim Lehmler

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8220599.v1

Theoretical and Computational Chemistry

Working Paper

Path-Augmented Graph Transformer Network

Benson Chen, Regina Barzilay, Tommi S Jaakkola

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8214422.v1

Organic Chemistry

Working Paper

Iridium-Catalyzed Enantioselective Allylic Substitution with Aqueous Solutions of Nucleophiles

Tobias Sandmeier, Friedrich Wieland Goetzke, Simon Krautwald, Erick Carreira

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8208656.v1

Theoretical and Computational Chemistry

Working Paper

Investigate New Reactivities Enabled by Polariton Photochemistry

Arkajit Mandal, Pengfei Huo

Version undefined posted 04 June 2019

Posted

Jun 04, 2019

10.26434/chemrxiv.8220875.v1

Theoretical and Computational Chemistry

Working Paper

Low Dimensional Representations along Intrinsic Reaction Coordinates and Molecular Dynamics Trajectories Using Interatomic Distance Matrices

Stephanie Hare, Lars Bratholm, David Glowacki, Barry Carpenter

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.8089208.v2

Theoretical and Computational Chemistry

Working Paper

The chemfp Project

Andrew Dalke

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.7877846.v2

Biological and Medicinal Chemistry

Working Paper

Multiplexed Chemical Control of Signaling Pathways by Orthogonal, Plasma Membrane-Specific SLIPT Systems

Akinobu Nakamura, Choji Oki, Kenya Kato, Satoko Fujinuma, Gembu Maryu, Keiko Kuwata, Tatsuyuki Yoshii, Michiyuki Matsuda, Kazuhiro Aoki, Shinya Tsukiji

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.8222456.v1

Materials Science

Working Paper

A Highly Crystalline Anthracene-Based MOF-74 Series Featuring Electrical Conductivity and Luminescence

Patricia Scheurle, Andre Mähringer, Andreas Jakowetz, Pouya Hosseini, Alexander Richter, Gunther Wittstock, Dana D. Medina, Thomas Bein

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.8222492.v1

Physical Chemistry

Working Paper

Strong Hydrogen Bonds Are Not Shielded in Ionic Liquids

Teresa Naranjo, Rubén Álvarez-Asencio, Patricia Pedraz, Belén Nieto-Ortega, Enrique Burzurí, Mark W. Rutland, Emilio Pérez

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.8208545.v1

Biological and Medicinal Chemistry

Working Paper

Interfacial Choline-Aromatic Cation-Pi Interactions Can Contribute as Much to Peripheral Protein Affinity for Membranes as Aromatics Inserted Below the Phosphates

Qaiser Waheed, Hanif M. Khan, Tao He, Mary Roberts, Anne Gershenson, Nathalie Reuter

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.8223836.v1

Organic Chemistry

Working Paper

Chemical Synthesis of (+)-Brevianamide a Supports a Diels–Alderase-Free Biosynthesis

Robert Godfrey, Nicholas Green, Gary Nichol, Andrew Lawrence

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.8224148.v1

Physical Chemistry

Working Paper

Time Dependent Density Functional Theory Calculations of 4-Thiothymidine-containing DNA Dinucleotides

Dawn Luong, Luis A. Ortiz-Rodríguez, Carlos Crespo-Hernández

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.8224292.v1

Analytical Chemistry

Working Paper

Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature

Leigh Weston, Vahe Tshitoyan, John Dagdelen, Olga Kononova, Kristin Persson, Gerbrand Ceder, Anubhav Jain

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.8226068.v1

Theoretical and Computational Chemistry

Working Paper

Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

Mark A. Vincent, arnaldo silva, Paul Popelier

Version undefined posted 05 June 2019

Posted

Jun 05, 2019

10.26434/chemrxiv.8229158.v1

Energy

Working Paper

Unraveling Fullerene-Perovskite Interactions Introduces Advanced Blend Films for Performance-Improved Solar Cells

Jorge Pascual, Silvia Vollavini, Sebastian F. Völker, Nga Phung, Elisa Palacios-Lidon, Lourdes Ibáñez, hans jurgen-grande, Antonio Abate, juan luis delgado cruz, Ramón Tena-Zaera

Version undefined posted 06 June 2019

Posted

Jun 06, 2019

10.26434/chemrxiv.8229833.v1

Organic Chemistry

Working Paper

Photocatalytic Alkylation of Pyrroles and Indoles with α-Diazo Esters

Łukasz Ciszewski, Jakub Durka, Dorota Gryko

Version undefined posted 06 June 2019

Posted

Jun 06, 2019

10.26434/chemrxiv.8230235.v1

Theoretical and Computational Chemistry

Working Paper

Stable Surfaces that Bind too Tightly: Can Range Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

Qing Zhao, Heather Kulik

Version undefined posted 06 June 2019

Posted

Jun 06, 2019

10.26434/chemrxiv.8230940.v1

Theoretical and Computational Chemistry

Working Paper

Energizing Listless Pyrimidines by Pre-Distortion for the General Synthesis of 7-Aza-Indazoles from 2-Hydrazonylpyrimidines via Intramolecular Diels-Alder Reactions

Vincent Le Fouler, yu Chen, Vincent Gandon, Vincent Bizet, Christophe Salomé, Thomas Fessard, Fang Liu, K. N. Houk, Nicolas Blanchard

Version undefined posted 06 June 2019

Posted

Jun 06, 2019

10.26434/chemrxiv.8230172.v1

Catalysis

Working Paper

Semi-Heterogeneous Dual Nickel/Photocatalytic (Thio)Etherification using Carbon Nitrides

Cristian Cavedon, Amiera Madani, Peter H. Seeberger, Bartholomäus Pieber

Version undefined posted 06 June 2019

Posted

Jun 06, 2019

10.26434/chemrxiv.8231144.v1

Inorganic Chemistry

Working Paper

Multiple Bonds in Novel Uranium-Transition Metal Complexes

Prachi Sharma, Dale Pahls, Bianca Ramirez, Connie C. Lu, Laura Gagliardi

Version undefined posted 06 June 2019

Posted

Jun 06, 2019

10.26434/chemrxiv.8233385.v1

Physical Chemistry

Working Paper

Controlling Molecular Weight Distributions Through the Mixing of Low Dispersity Polymer Samples: A Predictive Framework

Maarten Rubens, Tanja Junkers

Version undefined posted 06 June 2019

Posted

Jun 06, 2019

10.26434/chemrxiv.8233460.v1

Catalysis

Working Paper

Effect of Bimetallic Doping in Cobalt Titanate for Methane Reforming

Disha Jain

Version undefined posted 06 June 2019

Posted

Jun 06, 2019

10.26434/chemrxiv.8233967.v1

Catalysis

Working Paper

Tuning the Activities of Cu2O Nanostructures via the Oxide-Metal Interaction

Wugen Huang, qingfei liu, Zhiwen Zhou, Yangsheng Li, Yong Wang, Yunchuan Tu, Dehui Deng, Fan Yang, Xinhe Bao

Version undefined posted 06 June 2019

Posted

Jun 06, 2019

10.26434/chemrxiv.7938116.v4

Nanoscience

Working Paper

Programmable Dynamic Steady States in ATP-Driven Non-Equilibrium DNA Systems

Laura Heinen, Andreas Walther

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.7964489.v1

Energy

Working Paper

Further Evidence for Energy Landscape Flattening in the Superionic Argyrodites Li6+xP1−xMxS5I (M = Si, Ge, Sn)

Saneyuki Ohno, Bianca Helm, Till Fuchs, Georg Dewald, Marvin Kraft, Sean Culver, Anatoliy Senyshyn, Wolfgang Zeier

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8109506.v2

Catalysis

Working Paper

Spectroscopic and Kinetic Insights into the Methane Reforming over Ce-pyrochlores

Disha Jain, Shreya Saha

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8231246.v1

Materials Science

Working Paper

Unconventional Optical Response in Engineered Au-Ag Nanostructures

Dev Kumar Thapa, Subham Kumar Saha, Guru Pratheep Rajasekar, Biswajit Bhattacharyya, Rekha Mahadevu, Anshu Pandey

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8234057.v1

Physical Chemistry

Working Paper

MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics

David De Sancho, Anne Aguirre

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8234147.v1

Organic Chemistry

Working Paper

Redox-Active Heteroacene Chromophores Derived from a Non-Linear Aromatic Diimide

Stella Luo, Kellie Stellmach, Stella Ikuzwe, Dennis Cao

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8236466.v1

Materials Science

Working Paper

Facile Size-Controlled Synthesis of Fluorescent Carbon Nanoparticles with Size-Independent Optical Properties

Aaron Schwartz-Duval, Neal Mistry, Indrajit Srivastava, Jasleena Singh, Kelsey Golk, Dipanjan Pan

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8236547.v1

Organic Chemistry

Working Paper

Activation Energy and NBO Interaction Approaches to the Determination of the Relative Resonance Acceptor Strengths of CN, NO, COMe, CHO and NO2 Groups from the Ring-Opening of 1,2-Benzo-3-Carbomethoxycyclobutenes

Veejendra Yadav, Arpita Yadav

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8239157.v1

Theoretical and Computational Chemistry

Working Paper

Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids

Erik A. Vazquez-Montelongo, G. Andres Cisneros, Hugo Flores

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8239829.v1

Biological and Medicinal Chemistry

Working Paper

In Vitro Sialylation of Recombinant Alpha-1-Antitrypsin using α2,6 Sialyltransferase from Photobacterium Damselae Produces Di-sialyl Galactose Motifs in N-Glycans

Edward Pallister, Matthew Choo, jien nee tai, Dawn leong, Wen-Qin Tang, Say-Kong Ng, Kun Huang, Andrea Marchesi, Peter Both, Chris Gray, Pauline Rudd, Sabine Flitsch, Terry Nguyen-Khuong

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8233721.v1

Polymer Science

Working Paper

Ultra-High to Ultra-Low Drug Loaded Micelles: Probing Host-Guest Interactions by Fluorescence Spectroscopy

Michael M Lübtow, Henning Marciniak, Alexander Schmiedel, Markus Roos, Christoph Lambert, Robert Luxenhofer

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8241107.v1

Theoretical and Computational Chemistry

Working Paper

Analysis and reporting recommendations for theoretical and experimental ionization potentials based on the study of 53 medium sized molecules using the IP-EOMCCSD method.

Marissa Buzzanca, Brandon Brummeyer, Jonathan Gutow

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.7448021.v2

Theoretical and Computational Chemistry

Working Paper

Improved Sampling in Ab Initio-Based Free Energy Calculations of Amino Acids at Solid-Liquid Interfaces: A Tight-Binding Assessment on TiO2 Anatase (101)

Lorenzo Agosta, Erik G. Brandt, Alexander Lyubartsev

Version undefined posted 07 June 2019

Posted

Jun 07, 2019

10.26434/chemrxiv.8230427.v2

Organic Chemistry

Working Paper

Gold(I)-Catalyzed Stereoselective Cyclization of 1,3-Enyne Aldehydes by 1,3-Acyloxy Migration/Nazarov/Aldol Cascade

Marco Brandstaetter, Nikolas Huwyler, Erick Carreira

Version undefined posted 10 June 2019

Posted

Jun 10, 2019

10.26434/chemrxiv.8247803.v1

Polymer Science

Working Paper

Reprocessing Cross-linked Polyurethanes by Catalyzing Carbamate Exchange

David J. Fortman, Daylan T. Sheppard, William Dichtel

Version undefined posted 10 June 2019

Posted

Jun 10, 2019

10.26434/chemrxiv.8243063.v1

Theoretical and Computational Chemistry

Working Paper

Ab Initio Prediction of Metal-Organic Framework Structures

James P. Darby, Mihails Arhangelskis, Athanassios D. Katsenis, Joseph Marrett, Tomislav Friscic, Andrew J. Morris

Version undefined posted 10 June 2019

Posted

Jun 10, 2019

10.26434/chemrxiv.8204159.v2

Catalysis

Working Paper

Electrochemical TEMPO-Catalyzed Multicomponent C(sp3)-H α-Carbamoylation of Free Cyclic Secondary Amines

Na Pan, Johanne Ling, Jean-Pierre Pulicani, Maxime R. Vitale, Laurence Grimaud

Version undefined posted 10 June 2019

Posted

Jun 10, 2019

10.26434/chemrxiv.8242418.v1

Materials Science

Working Paper

The Effect of Structural Dimensionality on Carrier Mobility in Lead-Halide Perovskites

Noor Titan Putri Hartono, Shijing Sun, María Gélvez-Rueda, Polly Pierone, Matthew Erodici, Jason Yoo, Fengxia Wei, Moungi Bawendi, Ferdinand Grozema, Meng-ju Sher, Tonio Buonassisi, Juan-Pablo Correa-Baena

Version undefined posted 10 June 2019

Posted

Jun 10, 2019

10.26434/chemrxiv.8242604.v1

Polymer Science

Working Paper

Conformational Entropy as a Means to Control the Behavior of Poly(diketonenamine) Vitrimers In and Out of Equilibrium

Changfei He, Peter Christensen, Trevor Seguin, Brandon Wood, Kristin Persson, Thomas Russell, Brett Helms

Version undefined posted 10 June 2019

Posted

Jun 10, 2019

10.26434/chemrxiv.8244572.v1

Biological and Medicinal Chemistry

Working Paper

The Elusive 5′-Deoxyadenosyl Radical: Captured and Characterized by EPR and ENDOR Spectroscopies

Hao Yang, Elizabeth C. McDaniel, Stella Impano, Amanda S. Byer, Richard Jodts, Kenichi Yokoyama, William E. Broderick, Joan Broderick, Brian M. Hoffman

Version undefined posted 10 June 2019

Posted

Jun 10, 2019

10.26434/chemrxiv.8244596.v1

Materials Science

Working Paper

Synthesis of Polyacetylene-like Modified Graphene Oxide Aerogel and Its Enhanced Electrical Properties

Enrico Greco, Jing Shang, jiali zhu, Tong Zhu

Version undefined posted 10 June 2019

Posted

Jun 10, 2019

10.26434/chemrxiv.8246384.v1

Biological and Medicinal Chemistry

Working Paper

An Anthrone-Based Kv7.2/7.3 Channel Blocker with Improved Properties for the Investigation of Psychiatric and Neurodegenerative Disorders

Jacob Porter, Oscar Vivas-Rodriguez, C. David Weaver, Eamonn Dickson, Abdulmohsen Alsafran, Elliot DiMilo, Leggy Arnold, Chris Dockendorff

Version undefined posted 10 June 2019

Posted

Jun 10, 2019

10.26434/chemrxiv.8246417.v1

Catalysis

Working Paper

The Role of Interface in Stabilizing Reaction Intermediates for Hydrogen Evolution in Aprotic Li-Ion Battery Electrolyte

Ivano E. Castelli, Dusan Strmcnik, Milena Zorko, Thomas Østergaard, Pedro Farinazzo Bergamo Dias Martins, Pietro Papa Lopes, Byron K. Antonopoulos, Filippo Maglia, Nenad M. Markovic, Jan Rossmeisl

Version undefined posted 11 June 2019

Posted

Jun 11, 2019

10.26434/chemrxiv.8246771.v1

Nanoscience

Working Paper

Dynamic Perturbation of the Electrical Double Layer with an Electrochemical AFM for Confined Metal Electrodeposition

Esther Alarcon, mark aarts

Version undefined posted 11 June 2019

Posted

Jun 11, 2019

10.26434/chemrxiv.8246897.v1

Energy

Working Paper

“Hydrotriphylites” Li1-xFe1+x(PO4)1-y(OH)4y as Cathode Materials for Li-ion Batteries

Vasily D. Sumanov, Dmitry A. Aksyonov, Oleg A. Drozhzhin, Igor A. Presniakov, Alexey V. Sobolev, Iana S. Glazkova, Alexander A. Tsirlin, Dmitry Rupasov, Anatoliy Senyshyn, Irina V. Kolesnik, Keith J. Stevenson, Evgeny Antipov, Artem Abakumov

Version undefined posted 11 June 2019

Posted

Jun 11, 2019

10.26434/chemrxiv.8246840.v1

Analytical Chemistry

Working Paper

DNA and RNA Telomeric G-Quadruplexes: What Topology Features Can be Inferred from Ion Mobility Mass Spectrometry?

Valentina D’Atri, Valerie Gabelica

Version undefined posted 11 June 2019

Posted

Jun 11, 2019

10.26434/chemrxiv.8246975.v1

Physical Chemistry

Working Paper

Autoionization Dynamics of (2P1/2)ns/d States in Krypton Probed by Noncollinear Wave Mixing with Attosecond Extreme Ultraviolet and Few-Cycle Near Infrared Pulses

Ashley Fidler, Hugo Marroux, Erika Warrick, Etienne Bloch, Wei Cao, Stephen Leone, Daniel Neumark

Version undefined posted 11 June 2019

Posted

Jun 11, 2019

10.26434/chemrxiv.8247152.v1

Analytical Chemistry

Working Paper

Rapid Quantitation of 25-Hydroxyvitamin D2 and D3 in Human Serum Using Liquid Chromatography/drift Tube Ion Mobility-Mass Spectrometry

Nicholas R. Oranzi, Jiajun Lei, Robin H. J. Kemperman, Christopher D. Chouinard, Brett Holmquist, Timothy J. Garrett, Richard Yost

Version undefined posted 11 June 2019

Posted

Jun 11, 2019

10.26434/chemrxiv.8247176.v1

Organic Chemistry

Working Paper

Nickel-Catalyzed Hydroalkylation and Hydroalkenylation of 1,3-Dienes with Hydrazones

Lei Cheng, Ming-Ming Li, Biao Wang, LIJUN XIAO, JIANHUA XIE, QILIN ZHOU

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8247515.v1

Nanoscience

Working Paper

Opportunities and Challenges for Nanoparticle Synthesis using Continuous Flow Systems: A Magnetite Nanocluster Case Study

Erika Fong, Jinkyu Han, C. Cameron Cornell, Yong Han

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8248838.v1

Biological and Medicinal Chemistry

Working Paper

Quantum Calculation of Proton and Other Charge Transfer Steps in Voltage Sensing in the Kv1.2 Channel

Alisher M Kariev, Michael Green

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8251073.v1

Nanoscience

Working Paper

Current Vortices in Aromatic Carbon Molecules

Thomas Stegmann, John A. Franco-Villafañe, Yenni P. Ortiz, Michael Deffner, Carmen Herrmann, Ulrich Kuhl, Fabrice Mortessagne, Francois Leyvraz, Thomas H. Seligman

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8251076.v1

Biological and Medicinal Chemistry

Working Paper

Assemblies of D-peptides for Targeting Cell Nucleolus

Huaimin Wang, Zhaoqianqi Feng, Weiyi Tan, Bing Xu

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8247179.v1

Biological and Medicinal Chemistry

Working Paper

Brain-Penetrating Peptide Shuttles Across the Blood-Brain Barrier and Extracellular-like Space

Xiujuan Peng, Xinquan Liu, Yen-Liang Liu, Jae You Kim, Yuan-I Chen, Phyllis Ang, Alex Nguyen, Jasmim Leal, Hsin-Chih Yeh, Debadyuti Ghosh

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8242871.v1

Organometallic Chemistry

Working Paper

Mechanistic Aspects of a Surface Organovanadium(III) Catalyst for Hydrocarbon Hydrogenation and Dehydrogenation

David Kaphan, Magali Ferrandon, Ryan R. Langeslay, Gokhan Celik, Evan Wegener, Cong Liu, Jens Niklas, Oleg Poluektov, Massimiliano Delferro

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8244749.v2

Organic Chemistry

Working Paper

The Malleable Excited States of Benzothiadiazole Dyes and Investigation of their Potential for Photochemical Control

Caroline C. Warner, andrea thooft, Bryan J. Lampkin, selin demirci, Brett VanVeller

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8251568.v1

Catalysis

Working Paper

Ba-Addition Induced Enhanced Surface Reducibility of SrTiO3: Implication on Catalytic Aspects

Noopur Jain, ahin roy, Angana De

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8255717.v1

Chemical Education

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Henderson Hasselbalch Relationship and Weak Acid Titration

Marc Blétry

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8256035.v1

Chemical Education

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Considerations on the Derivative of the Titration Curve of a Weak Diacid

Marc Blétry

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8256047.v1

Analytical Chemistry

Working Paper

High Performance Cation Exchange Membranes Synthesized via In-Situ Emulsion Polymerization Without Organic Solvents and Corrosive Acids

Shanxue Jiang, Bradley P. Ladewig

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8256170.v1

Analytical Chemistry

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Monitoring of Irinotecan in Human Plasma: Sensitive Fluorescent Nanogels by Molecular Imprinting

Martina Tommasini, Elena Pellizzoni, Valentina Iacuzzi, Elena Marangon, Paola Posocco, Cristina Forzato, Paolo Bertoncin, Giuseppe Toffoli, Marina Resmini, Federico Berti

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8256695.v1

Biological and Medicinal Chemistry

Working Paper

Development of a Split Esterase for Protein-Protein Interaction Dependent Small Molecule Activation

Krysten A. Jones, Kaitlin Kentala, Michael Beck, Weiwei An, Alexander Lippert, Jared C. Lewis, Bryan Dickinson

Version undefined posted 12 June 2019

Posted

Jun 12, 2019

10.26434/chemrxiv.8258633.v2

Inorganic Chemistry

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Outer Sphere Urea Hydrolysis by Bis-Nickel Complexes: Questioning the Urea Activation by the Urease Enzyme

Caterina Gruenwaldt Cunha Marques Netto, Christian O. Martins, Letícia K. Sebastiany, Alejandro López-Castillo, Rafael S. Freitas, LEANDRO H. ANDRADE, Henrique E. Toma

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8258900.v1

Theoretical and Computational Chemistry

Working Paper

Optical Spectra in the Condensed Phase: Capturing Anharmonic and Vibronic Features Using Dynamic and Static Approaches

Tim Zuehlsdorff, Andres Montoya-Castillo, Joseph Anthony Napoli, Thomas E. Markland, Christine Isborn

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8259095.v1

Organic Chemistry

Working Paper

Concise Synthesis of GB22 by Endo-Selective Siloxycyclopropane Arylation

Hannah E. Burdge, Takuya Oguma, Takahiro Kawajiri, Ryan Shenvi

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8263415.v1

Biological and Medicinal Chemistry

Working Paper

The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H

Simon L. Dürr, Olga Bohuszewicz, Reynier Suardiaz, Pablo G. Jambrina, Christine Peter, Yihan Shao, Edina Rosta

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8224538.v1

Organometallic Chemistry

Working Paper

Balancing Bulkiness in Gold(I) Phosphino-Triazole Catalysis

Yiming Zhao, Matthew Wakeling, Fernanda Meloni, Tze Jing Sum, Huy van Nguyen, Benjamin Buckley, Paul Davies, John Fossey

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8264123.v1

Materials Science

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A Nanomaterials Discovery Robot for the Darwinian Evolution of Shape Programmable Gold Nanoparticles

Graham Keenan, Daniel Salley, Sergio Martin, Jonathan Grizou, Abhishek Sharma, Leroy Cronin

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8266547.v1

Organic Chemistry

Working Paper

Nickel-Catalyzed Regioselective Hydroalkylation of 1,3-Dienes with Hydrazones

Leiyang Lv, Dianhu Zhu, Zihang Qiu, Jianbin Li, Chao-Jun Li

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8266643.v1

Physical Chemistry

Working Paper

BrHgO• + C2H4 and BrHgO• + HCHO in Atmospheric Oxidation of Mercury: Determining Rate Constants of Reactions with Pre-Reactive Complexes and a Bifurcation

Khoa T. Lam, Curtis J. Wilhelmsen, Theodore Dibble

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8266733.v1

Theoretical and Computational Chemistry

Working Paper

Multi-Resolution Autoregressive Graph-to-Graph Translation for Molecules

Wengong Jin, Regina Barzilay, Tommi S Jaakkola

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8266745.v1

Materials Science

Working Paper

Study of Structural & Magnetic Properties of CoN Thin Films

Mukul Gupta, Yogesh Kumar, Nidhi Pandey, Akhil Tayal, Wolfgang Caliebe, Jochen Stahn

Version undefined posted 13 June 2019

Posted

Jun 13, 2019

10.26434/chemrxiv.8267450.v1

Theoretical and Computational Chemistry

Working Paper

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Justin S Smith, Benjamin T. Nebgen, Roman Zubatyuk, Nicholas Lubbers, Christian Devereux, Kipton Barros, Sergei Tretiak, Olexandr Isayev, Adrian Roitberg

Version undefined posted 14 June 2019

Posted

Jun 14, 2019

10.26434/chemrxiv.6744440.v2

Physical Chemistry

Working Paper

Enhanced Diffusion of Molecular Catalysts Is Due to Convection

Thomas MacDonald, William S. Price, R. Dean Astumian, Jonathon Beves

Version undefined posted 14 June 2019

Posted

Jun 14, 2019

10.26434/chemrxiv.8259317.v2

Inorganic Chemistry

Working Paper

Proton Acidity and Proton Mobility in ECR-40, a Silicoaluminophosphate That Violates Löwenstein’s Rule

Michael Fischer

Version undefined posted 14 June 2019

Posted

Jun 14, 2019

10.26434/chemrxiv.8268380.v1

Inorganic Chemistry

Working Paper

Layered Manganese Bismuth Tellurides with GeBi4Te7– and GeBi6Te10–type Structures: Towards Multifunctional Materials

Daniel Souchay, Markus Nentwig, Daniel Günther, Simon Keilholz, Johannes de Boor, Alexander Zeugner, Anna Isaeva, Michael Ruck, Anja U. B. Wolter, Bernd Büchner, Oliver Oeckler

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8244719.v1

Inorganic Chemistry

Working Paper

Synthesis-Controlled Polymorphism, Magnetic and Electrochemical Properties of Li3Co2SbO6

Alex J. Brown, Brendan J. Kennedy, Chris D. Ling

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8246966.v2

Catalysis

Working Paper

Highly Active Oxygen Evolution Electrocatalysts Based on Cobalt Amide Imidate Imidazolate Frameworks

Alberto Bucci, Suvendu Sekhar Mondal, Vlad Martin-Diaconescu, Alexandr Shafir, Julio Lloret-Fillol

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8273240.v1

Physical Chemistry

Working Paper

Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers

Rocco Peter Fornari, Piotr de Silva

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8275238.v1

Physical Chemistry

Working Paper

Restriction of Access to Dark State: A New Mechanistic Model for Heteroatom-Containing AIE Systems

Yujie Tu, Junkai Liu, Haoke Zhang, Qian Peng, Jacky W. Y. Lam, Ben Zhong Tang

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8275325.v1

Organic Chemistry

Working Paper

Reversible Spatiotemporal Control of Induced Protein Degradation by Bistable photoPROTACs

Patrick Pfaff, Kusal T. G. Samarasinghe, Craig M. Crews, Erick Carreira

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8281469.v2

Organic Chemistry

Working Paper

Total Synthesis of (±)-Illisimonin A, a Neuroprotective Sesquiterpenoid from the Fruits of Illicium simonsii

Alexander S. Burns, Scott Rychnovsky

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8277392.v1

Catalysis

Working Paper

Catalytic Oxidative Benzylation of Amines Enabled by Direct Ionic Decarboxylation

Duanyang Kong, Patrick Moon, Odey Bsharat, Rylan Lundgren

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8279432.v1

Theoretical and Computational Chemistry

Working Paper

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

Stefan Gugler, Jon Paul Janet, Heather Kulik

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8279609.v1

Theoretical and Computational Chemistry

Working Paper

ff19SB: Amino-Acid Specific Protein Backbone Parameters Trained Against Quantum Mechanics Energy Surfaces in Solution

Chuan Tian, Koushik Kasavajhala, Kellon Belfon, Lauren Raguette, He Huang, Angela Migues, John Bickel, Yuzhang Wang, Jorge Pincay, Qin Wu, Carlos Simmerling

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8279681.v1

Physical Chemistry

Working Paper

Visualization and Manipulation of Molecular Motion in Solid State through Photo-Induced Clusteroluminescence

Haoke Zhang, Lili Du, Lin Wang, Junkai Liu, Qing Wan, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, David Lee Phillips, Ben Zhong Tang

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8280464.v1

Catalysis

Working Paper

Graphene Supported Tungsten Carbide as Catalyst for Electrochemical Reduction of CO2

Sahithi Ananthaneni, Rees Rankin

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8280986.v1

Energy

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Investigation of the Effects of Copper Nanoparticles on Magnesium-Sulfur Battery Performance: How Practical Is Metallic Copper Addition?

Peng He, Hunter O. Ford, Laura C. Merrill, Jennifer Schaefer

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8281073.v1

Theoretical and Computational Chemistry

Working Paper

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

Zoi Salta, Agnie M. Kosmas, Marc E. Segovia, Martina Kieninger, Oscar Ventura, Vincenzo Barone

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8281283.v1

Materials Science

Working Paper

NMR-Enhanced Crystallography Aids Open Metal-Organic Framework Discovery Using Solvent-Free Accelerated Aging

Christopher A. O’Keefe, Cristina Mottillo, László Fábián, Tomislav Friscic, Robert W. Schurko

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8281787.v1

Materials Science

Working Paper

Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites

Julian Keupp, Rochus Schmid

Version undefined posted 17 June 2019

Posted

Jun 17, 2019

10.26434/chemrxiv.8281082.v1

Organic Chemistry

Working Paper

A Metal-Free Facile Construction of C(sp3) –CF3 Bond: Trifluoromethylation of Hydrazones with Togni’s Reagent under Mild Conditions

Zhen Luo, Xinlong Han, Huiying Zeng, Chao-Jun Li

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.8282258.v1

Earth, Space, and Environmental Chemistry

Working Paper

Photochemical Production of Sulfate and Methanesulfonic Acid from Dissolved Organic Sulfur in Natural Waters

Rachele Ossola, Julie Tolu, Baptiste Clerc, Paul R. Erickson, Lenny H. E. Winkel, Kristopher McNeill

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.7807796.v2

Inorganic Chemistry

Working Paper

Hypergolic Triggers as Cocrystal Formers: Cocrystallization for Creating New Hypergolic Materials with Tunable Energy Content

Hatem M. Titi, Mihails Arhangelskis, Giovanni Rachiero, Tomislav Friscic, Robin Rogers

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.8273654.v1

Biological and Medicinal Chemistry

Working Paper

A Fast Implementation of the Nudged Elastic Band Method in AMBER

Delaram Ghoreishi, David Cerutti, Zachary Fallon, Carlos Simmerling, Adrian Roitberg

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.8283554.v1

Physical Chemistry

Working Paper

Molecular and Crystalline Requirements for Solid State Fluorescence Exploiting Excited State Intramolecular Proton Transfer

Michael Dommett, Miguel Rivera, Matthew T. H. Smith, Rachel Crespo Otero

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.8283710.v1

Theoretical and Computational Chemistry

Working Paper

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Zak E. Hughes, emmanuel ren, Joseph C. R. Thacker, benjamin symons, arnaldo silva, Paul Popelier

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.8282486.v1

Catalysis

Working Paper

2,2’-Dipyridylamine as Organic Molecular Electrocatalyst for Hydrogen Evolution Reaction in Acidic Electrolytes

Xi Yin, Ling Lin, Hoon T. Chung, Ulises Martinez, Andrew M. Baker, Sandipkumar Maurya, Piotr Zelenay

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.8273627.v1

Nanoscience

Working Paper

Transport Properties of Nanoporous, Chemically Forced Biological Lattices

Po-Nan Li, Jonathan Herrmann, Soichi Wakatsuki, Henry van den Bedem

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.8285594.v1

Biological and Medicinal Chemistry

Working Paper

Ground State Destabilization in Uracil DNA Deglycosylase (UDG): Let’s Not Forget “Tautomeric Strain” in Substrates

Ranjita Das, Erik A. Vázquez-Montelongo, G. Andres Cisneros, Judy Wu

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.8285804.v1

Organic Chemistry

Working Paper

Investigations into the Stability of Siloxy Carbene Intermediates and the Corresponding Oxocarbenium Ions

Daniel Priebbenow

Version undefined posted 18 June 2019

Posted

Jun 18, 2019

10.26434/chemrxiv.8288813.v1

Organic Chemistry

Working Paper

Study of Chemical Similarity Between Molecules Through a Comparative Method of Standard Thermodynamic Properties

Tetsafe De Angeli

Version undefined posted 19 June 2019

Posted

Jun 19, 2019

10.26434/chemrxiv.7357052.v5

Nanoscience

Working Paper

A General Method for Structure Prediction of Metal-Ligand Interfaces of Hybrid Nanoparticles

Sami Malola, Paavo Nieminen, Joonas Hamalainen, Tommi Karkkainen, Hannu Hakkinen, Antti Pihlajamaki

Version undefined posted 19 June 2019

Posted

Jun 19, 2019

10.26434/chemrxiv.7784828.v2

Organometallic Chemistry

Working Paper

Mechanosynthesis of Sydnone-Containing Coordination Complexes

Nicolas Petry, Thibaut Vanderbeeken, Astrid Malher, Yoan Bringer, Pascal Retailleau, Xavier Bantreil, Frédéric Lamaty

Version undefined posted 19 June 2019

Posted

Jun 19, 2019

10.26434/chemrxiv.8075222.v2

Analytical Chemistry

Working Paper

Tropolone-Based Treatments for Visualising Latent Fingermarks on Porous Surfaces

Clara M. Agapie, Melissa Sampson, William Gee

Version undefined posted 19 June 2019

Posted

Jun 19, 2019

10.26434/chemrxiv.7892870.v3

Inorganic Chemistry

Working Paper

Ordered Intermetallic Nanoparticles with High Catalytic Activity Prepared by an Electrochemically Induced Phase Transformation

Du Sun, yunfei wang, Kenneth Livi, chuhong wang, ruichun luo, zhuoqun zhang, hamdan alghamdi, chenyang li, fufei an, bernard gaskey, Tim Mueller, Shoji Hall

Version undefined posted 19 June 2019

Posted

Jun 19, 2019

10.26434/chemrxiv.8289812.v1

Organic Chemistry

Working Paper

A Simplified Protocol for the ortho-Deuteration of Acidic Aromatic Compounds in D2O

Alyssa Garreau, Hanyang Zhou, Michael Young

Version undefined posted 19 June 2019

Posted

Jun 19, 2019

10.26434/chemrxiv.8292296.v1

Theoretical and Computational Chemistry

Working Paper

Machine Learning Guided Approach for Studying Solvation Environments

Yasemin Basdogan, Mitchell C. Groenenboom, Ethan Henderson, Sandip De, Susan Rempe, John Keith

Version undefined posted 19 June 2019

Posted

Jun 19, 2019

10.26434/chemrxiv.8292362.v1

Organometallic Chemistry

Working Paper

The Endocyclic Carbon Substituent of Guanidinate and Amidinate Precursors Controlling ALD of InN Films

Polla Rouf, Nathan J O'Brien, Karl Rönnby, Rouzbeh Samii, Ivan G. Ivanov, Lars Ojamäe, Henrik Pedersen

Version undefined posted 19 June 2019

Posted

Jun 19, 2019

10.26434/chemrxiv.8293952.v1

Theoretical and Computational Chemistry

Working Paper

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

Peter Reinholdt, Erik Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen

Version undefined posted 19 June 2019

Posted

Jun 19, 2019

10.26434/chemrxiv.8126912.v1

Organic Chemistry

Working Paper

Synthesis of N-Alkylpyridin-4-ones and Thiazolo[3,2-a]pyridin-5-ones Through Pummerer-Type Reactions

Jingjia Huang, Gang Hu, Shaoyu An, Dongding Chen, Minglei Li, Pingfan Li

Version undefined posted 20 June 2019

Posted

Jun 20, 2019

10.26434/chemrxiv.8016026.v3

Physical Chemistry

Working Paper

Energetic Self-Folding Mechanism in α-Helixes

Adolfo Bastida, José Zúñiga, Alberto Requena, Javier Cerezo

Version undefined posted 20 June 2019

Posted

Jun 20, 2019

10.26434/chemrxiv.8295629.v1

Nanoscience

Working Paper

Nano-Folded Gold Electrocatalysts Enhance the Selectivity of Carbon Dioxide Reduction

Kam Sang Kwok, Yuxuan Wang, Michael Cao, Hao Shen, Weinan Xu, David Muller, Chao Wang, David Gracias

Version undefined posted 20 June 2019

Posted

Jun 20, 2019

10.26434/chemrxiv.8296193.v1

Theoretical and Computational Chemistry

Working Paper

Accelerated Molecular Dynamics for Structural Prediction in Protein/Peptide Binding: The SLICE Method

James McFarlane, Katherine Krause, Irina Paci

Version undefined posted 20 June 2019

Posted

Jun 20, 2019

10.26434/chemrxiv.8297129.v1

Nanoscience

Working Paper

MicroED Structure of Hexagonal Ice Ih

Michael W. Martynowycz, Tamir Gonen

Version undefined posted 20 June 2019

Posted

Jun 20, 2019

10.26434/chemrxiv.8298641.v1

Nanoscience

Working Paper

A Robust and General Approach to Quantitatively Conjugate Enzymes to Plasmonic Nanoparticles

Yuyang Wang, Karsten van Asdonk, Peter Zijlstra

Version undefined posted 20 June 2019

Posted

Jun 20, 2019

10.26434/chemrxiv.8299301.v1

Physical Chemistry

Working Paper

Operando Visualization of Morphological Dynamics in All-Solid-State Batteries

Xiaohan Wu, Juliette Billaud, Iwan Jerjen, Federica Marone, Yuya Ishihara, Masaki Adachi, Yoshitaka Adachi, Claire Villevieille, Yuki Kato

Version undefined posted 20 June 2019

Posted

Jun 20, 2019

10.26434/chemrxiv.8299406.v1

Inorganic Chemistry

Working Paper

Size-Dependent Spin Switching in Robust Fe-triazole@SiO2 Spin-Crossover Nanoparticles with Ultrathin Shell

Ramón Torres-Cavanillas, Luis Lima-Moya, Frans D. Tichelaar, Henny W. Zandbergen, Dr. Mónica Giménez Marqués, Eugenio Coronado

Version undefined posted 20 June 2019

Posted

Jun 20, 2019

10.26434/chemrxiv.7613984.v1

Physical Chemistry

Working Paper

Toward Real-Time Monitoring and Control of Single Nanoparticle Properties with a Microbubble Resonator Spectrometer

Levi Hogan, Erik Horak, Jonathan Ward, Kassandra Knapper, Síle Nic Chormaic, Randall Goldsmith

Version undefined posted 20 June 2019

Posted

Jun 20, 2019

10.26434/chemrxiv.8217266.v2

Organic Chemistry

Working Paper

Diversity Focused Semisyntheses of Tetronate Polyether Ionophores

Shaoquan Lin, Han Liu, Esben B. Svenningsen, Christine Pedersen, Peter Nørby, Thomas Tørring, Thomas Poulsen

Version undefined posted 21 June 2019

Posted

Jun 21, 2019

10.26434/chemrxiv.8299715.v1

Physical Chemistry

Working Paper

Assessing Negative Thermal Expansion in Mesoporous Metal-Organic Frameworks by Molecular Simulation

Jack D. Evans, Johannes P. Dürholt, Stefan Kaskel, Rochus Schmid

Version undefined posted 21 June 2019

Posted

Jun 21, 2019

10.26434/chemrxiv.8295878.v1

Materials Science

Working Paper

‘Connecting the Dots’: Knitting C-Phenylresorcin[4]arenes with Aromatic Linkers for Task-Specific Porous Organic Polymers

ARKAPRABHA GIRI, MD. Waseem Hussain, BAHADUR SK, Abhijit Patra

Version undefined posted 21 June 2019

Posted

Jun 21, 2019

10.26434/chemrxiv.8304413.v1

Theoretical and Computational Chemistry

Working Paper

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

Caitlin C. Bannan, David Mobley

Version undefined posted 21 June 2019

Posted

Jun 21, 2019

10.26434/chemrxiv.8304578.v1

Organometallic Chemistry

Working Paper

On the Mechanism of the Nickel-Catalyzed Boron Insertion into the C−O Bond of Benzofuran

Ana Mateo-Martínez, Hayate Saito, Hideki Yorimitsu, Carles Bo

Version undefined posted 21 June 2019

Posted

Jun 21, 2019

10.26434/chemrxiv.8306057.v1

Biological and Medicinal Chemistry

Working Paper

eMap: A Web Application for Identifying and Visualizing Electron or Hole Hopping Pathways in Proteins

Ruslan N. Tazhigulov, James R. Gayvert, Melissa Wei, Ksenia B. Bravaya

Version undefined posted 21 June 2019

Posted

Jun 21, 2019

10.26434/chemrxiv.7889993.v3

Physical Chemistry

Working Paper

Synthesis and self-assembly studies of a new AIEE probe and its application in sensing amyloid fibrillation

Nidhi Gour, Vivek Shinh Kshtriya, Shradhey Gupta, Ramesh, Singh, Dhawal Patel, khashti Ballabh Joshi

Version undefined posted 21 June 2019

Posted

Jun 21, 2019

10.26434/chemrxiv.6982895.v2

Analytical Chemistry

Working Paper

Influence of Brain Gangliosides on the Formation and Properties of Supported Lipid Bilayers

Luke Jordan, Megan Blauch, Ashley Baxter, Jennie Cawley, Nathan Wittenberg

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.7505330.v2

Polymer Science

Working Paper

Combining Ultra-High Drug Loaded Micelles and Shear Thinning, Injectable Hydrogel Drug Depots for Prolonged Drug Release

Michael M Lübtow, Thomas Lorson, Tamara Finger, Florian-Kai Gröber-Becker, Robert Luxenhofer

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8280761.v2

Earth, Space, and Environmental Chemistry

Working Paper

Decomposition Kinetics of Perfluorinated Sulfonic Acids

Muhammad Yasir Khan, SUI SO, Gabriel da Silva

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8306414.v1

Materials Science

Working Paper

Self-Assembled Fluid Phase Floating Membranes with Tuneable Water Interlayers

Luke Clifton, Nicoló Paracini, Arwel V. Hughes, Jeremy H. Lakey, Nina-Juliane Seinke, Joshaniel F. K. Cooper, Martynas Gavutis, Maximilian W. A. Skoda

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8307419.v1

Catalysis

Working Paper

Asymmetric Redox-Neutral Radical Cyclization Catalyzed by Flavin-Dependent ‘Ene’-Reductases

Michael Black, Kyle F. Biegasiewicz, Andrew J. Meichan, Daniel G. Oblinsky, bryan kudish, Gregory Scholes, Todd Hyster

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8307629.v1

Materials Science

Working Paper

Nucleation-Elongation Dynamics of Two-Dimensional Covalent Organic Frameworks

Haoyuan Li, Austin Evans, Ioannina Castano, Michael Strauss, William Dichtel, Jean-Luc Bredas

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8309339.v1

Theoretical and Computational Chemistry

Working Paper

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, Jérome Eberhardt, Giulia Bianco, Francesca Alessandra Ambrosio, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, David Mobley

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8309690.v1

Inorganic Chemistry

Working Paper

Investigating the Mechanism of Post-Treatment on PEDOT:PSS via Single-Particle Absorption Spectroscopy

Morgan Rea, Feng Pan, Erik Horak, Kassandra Knapper, Hoang Nguyen, Cecilia Vollbrecht, Randall Goldsmith

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8304524.v1

Inorganic Chemistry

Working Paper

Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex

Natalie Rice, Ivan Popov, Dominic Russo, John Bacsa, Enrique Batista, Ping Yang, Joshua Telser, Henry La Pierre

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8309843.v1

Materials Science

Working Paper

Aqueous Flow Reactor and Vapour-Assisted Synthesis of Aluminium Dicarboxylate Metal-Organic Frameworks for Use as Water Adsorbents

Timothée Stassin, Steve Waitschat, Niclas Heidenreich, Helge Reinsch, Finn Puschkell, Dmitry Kravchenko, Ivo Stassen, Jonas van Dinter, Rhea Verbeke, Marcel Dickmann, Werner Egger, Ivo Vankelecom, Dirk De Vos, Rob Ameloot, Norbert Stock

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8311235.v1

Biological and Medicinal Chemistry

Working Paper

Preliminary Observations on the Interactions Between Chlorogenic Acid and Select Amino Acids

Koen Vercruysse

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8311481.v1

Biological and Medicinal Chemistry

Working Paper

Cyclophospholipids Increase Protocellular Stability to Metal Ions

Ö. Duhan Toparlak, Megha Karki, Veronica Egas Ortuno, Ramanarayanan Krishnamurthy, Sheref Mansy

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8312120.v1

Analytical Chemistry

Working Paper

Gold-Aptamer-Nanoconstructs Engineered to Detect Conserved Enteroviral Nucleic Acid Sequences

Veeren Chauhan, Mohamed M Elsutohy, C Patrick McClure, Will Irving, Neil Roddis, Jonathan W Aylott

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8312324.v1

Theoretical and Computational Chemistry

Working Paper

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

Junjie Zou, Chuan Tian, Carlos Simmerling

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8312375.v1

Inorganic Chemistry

Working Paper

Irᴵᴵᴵ as a Strategy for Preorganization in H-Bonded Motifs

Barbora Balonova, Helena J. Shepherd, Christopher Serpell, Barry Blight

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8312450.v1

Nanoscience

Working Paper

Effect of Film Thickness on the Far- and Near-Field Optical Response of Nanoparticle-on-Film Systems

Rachel Armstrong, Willeke van Liempt, Peter Zijlstra

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8313086.v1

Catalysis

Working Paper

A Unified Electro- and Photocatalytic CO2 to CO Reduction Mechanism with Aminopyridine Cobalt Complexes

Sergio Fernández, Federico Franco, Carla Casadevall, Vlad Martin-Diaconescu, Josep M. Luis, Julio Lloret-Fillol

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8311700.v2

Organic Chemistry

Working Paper

Highly Electron-Deficient Pyridinium-Nitrones for Rapid and Tunable Inverse-Electron-Demand Strain-Promoted Alkyne-Nitrone Cycloaddition to Bicyclo[6.1.0]nonyne

Praveen Gunawardene, Wilson Luo, Alexander M. Polgar, John F. Corrigan, Mark Workentin

Version undefined posted 24 June 2019

Posted

Jun 24, 2019

10.26434/chemrxiv.8251370.v2

Catalysis

Working Paper

Effect of Tethered, Axial Thioether Coordination on Rhodium(II)-Catalyzed Silyl-Hydrogen Insertion

William Sheffield, Anthony Abshire, Ampofo Darko

Version undefined posted 25 June 2019

Posted

Jun 25, 2019

10.26434/chemrxiv.8314025.v1

Catalysis

Working Paper

2,2’-Dipyridylamine as Heterogeneous Organic Molecular Electrocatalyst for Two-Electron Oxygen Reduction Reaction in Acid Media

Xi Yin, Ling Lin, Ulises Martinez, Piotr Zelenay

Version undefined posted 25 June 2019

Posted

Jun 25, 2019

10.26434/chemrxiv.8283962.v1

Nanoscience

Working Paper

A light-remote-controllable Core-Shell-Brush nanosystem prepared through a sequential one-pot strategy

Maria Jazmín Penelas, Cintia Belén Contreras, Paula C. Angelomé, Alejandro Wolosiuk, Omar Azzaroni, Galo J.A.A. Soler-Illia

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8313788.v1

Earth, Space, and Environmental Chemistry

Working Paper

Isomerization of the Isoprene Hydroxy Nitrates and Formation of Orthonitrite Compounds

Gabriel da Silva

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8317127.v1

Biological and Medicinal Chemistry

Working Paper

Chemoselective Peptide Cyclization and Bicyclization Directly on Unprotected Peptides

Yue Zhang, Qing Zhang, Clarence Wong, Xuechen Li

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8320583.v1

Analytical Chemistry

Working Paper

Certification of Matrix Reference Materials in Chemical Measurement: A New Basis for Adopting a Consensus Value Derived from a Proficiency Test

Michael Thompson, Philip Potts, Peter Webb

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8320610.v1

Materials Science

Working Paper

Orientational Order in the Splay Nematic Ground State

Richard Mandle, Alenka Mertelj

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8320985.v1

Energy

Working Paper

Bottleneck-Free Hot Hole Cooling in CH3NH3PbI3 Revealed by Femtosecond XUV Absorption

Max A. Verkamp, Joshua Leveillee, Aastha Sharma, André Schleife, Josh Vura-Weis

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8323289.v1

Catalysis

Working Paper

Photochemical Strain-Release Driven Cyclobutylation of C(sp3)-Centered Radicals

Guillaume Ernouf, Egor Chirkin, Lydia Rhyman, Ponnadurai Ramasami, Jean-Christophe Cintrat

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8323406.v1

Physical Chemistry

Working Paper

Refinement of Organic Crystal Structure with Multipolar Electron Scattering Factors

Barbara Gruza, Michał Leszek Chodkiewicz, Joanna M. Krzeszczakowska, Paulina Dominiak

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8324324.v1

Physical Chemistry

Working Paper

Simulating Surfactant-Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics

Carlos Ayestaran Latorre, James Ewen, Chiara Gattinoni, Daniele Dini

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8325356.v1

Biological and Medicinal Chemistry

Working Paper

How [FeFe]-Hydrogenase Facilitates Bidirectional Proton Transfer

Moritz Senger, Viktor Eichmann, Konstantin Laun, Jifu Duan, Florian Wittkamp, Günther Knör, Ulf-Peter Apfel, Thomas Happe, Martin Winkler, Joachim Heberle, Sven T. Stripp

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8321156.v2

Theoretical and Computational Chemistry

Working Paper

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava Urala Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann

Version undefined posted 26 June 2019

Posted

Jun 26, 2019

10.26434/chemrxiv.8323271.v1

Materials Science

Working Paper

Electric Field Driven Interlayer Polarization Effects in Ferromagnetic 2D Van Der Waals Graphene/CrBr3 Heterostructure

Sushant Kumar Behera, Pritam Deb

Version undefined posted 27 June 2019

Posted

Jun 27, 2019

10.26434/chemrxiv.8325386.v1

Theoretical and Computational Chemistry

Working Paper

A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

Philipp Pracht, Eike Caldeweyher, Sebastian Ehlert, Stefan Grimme

Version undefined posted 27 June 2019

Posted

Jun 27, 2019

10.26434/chemrxiv.8326202.v1

Energy

Working Paper

Generalized Extreme Value Statistics, Physical Scaling and Forecasts of Gas Production in the Barnett Shale

Tadeusz Patzek, Wardana Saputra, Wissem Kirati, Michael Marder

Version undefined posted 27 June 2019

Posted

Jun 27, 2019

10.26434/chemrxiv.8326898.v1

Organic Chemistry

Working Paper

Cyclopropanation of Terminal Alkenes via Sequential Atom Transfer Radical Addition – 1,3-Elimination

Nicholas D. C. Tappin, Weronika Michalska, Simon Rohrbach, Philippe Renaud

Version undefined posted 27 June 2019

Posted

Jun 27, 2019

10.26434/chemrxiv.8325251.v1

Inorganic Chemistry

Working Paper

Integration of Atomistic Simulation with Experiment Using Time−Temperature Superposition for a Cross-Linked Epoxy Network

Ketan S. Khare, Frederick R. Phelan Jr.

Version undefined posted 27 June 2019

Posted

Jun 27, 2019

10.26434/chemrxiv.8326172.v1

Energy

Working Paper

Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer

Chuanding Dong, Stefan Schumacher

Version undefined posted 27 June 2019

Posted

Jun 27, 2019

10.26434/chemrxiv.8332490.v1

Agriculture and Food Chemistry

Working Paper

How to Analyse Chemical Compounds? A Guide to Compositional Data Analysis Demonstrated with Beer Data

Matthias Templ, Barbara Templ

Version undefined posted 27 June 2019

Posted

Jun 27, 2019

10.26434/chemrxiv.8275358.v1

Organic Chemistry

Working Paper

Cu-Catalyzed Hydroboration of Benzylidenecyclopropanes: Reaction Optimization, (Hetero)Aryl Scope, and Origins of Pathway Selectivity

Jose Medina, Taeho Kang, Tuğçe Erbay, Huiling Shao, Gary Gallego, Shouliang Yang, Michelle Tran-Dubé, Paul Richardson, Joseph Derosa, Ryan Helsel, Ryan Patman, Fen Wang, Christopher Ashcroft, John Braganza, Indrawan McAlpine, Peng Liu, Keary Engle

Version undefined posted 28 June 2019

Posted

Jun 28, 2019

10.26434/chemrxiv.8341016.v1

Materials Science

Working Paper

High-Temperature Synthesis of CdSe-Based Core/Shell, Core/Shell/Shell, and Core/Graded-Shell Nanoplatelets for Stable and Efficient Narrowband Emitters

Aurelio A. Rossinelli, Henar Rojo, Aniket S. Mule, Marianne Aellen, Ario Cocina, Eva De Leo, Robin Schäublin, David J. Norris

Version undefined posted 28 June 2019

Posted

Jun 28, 2019

10.26434/chemrxiv.8335262.v1

Theoretical and Computational Chemistry

Working Paper

Modification of Chitosan Based on Computer Simulation and Its Application as Biomaterial

Gurmohinder Heggnnavar

Version undefined posted 28 June 2019

Posted

Jun 28, 2019

10.26434/chemrxiv.8342408.v1

Archive June 2019

Fatty Acid Fueled Transmembrane Chloride Transport

Adsorption of Fibrinogen and Fibronectin on Elastomeric Poly(butylene Succinate) Copolyesters

Three-Dimensional Printing of Proteinaceous Structures by Aqueous Solvent-Directed Molecular Assembly

Quantitative Amplitude- and Phase- Contrast Plasmonic Microscopy with High Spatial Resolution

Surface Co-Presentation of BMP-2 and Integrin Selective Ligands at the Nanoscale Favors β1 Integrin Adhesion

Electrically Enhanced Hydrogen Adsorption in Metal-Organic Frameworks

Electronic Properties of Graphene-ZnO Interface: A Density Functional Theory Investigation

A New Four-Parameter Cubic Equation of State for Predicting Fluid Phase Behavior

Multi-Target Dopamine D3 Receptor Modulators: Actionable Knowledge for Drug Design from Molecular Dynamics and Machine Learning

Optical Control of Small Molecule-Induced Protein Degradation

Rational Engineering of Hydratase from Lactobacillus Acidophilus Reveals Critical Residues Directing Substrate Specificity and Regioselectivity

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

A Surface Inhibiting Effect in Chemical Vapor Deposition of Boron-Carbon Thin Films from Trimethylboron

Functionalized Titanium Oxide Nanowire Substrate for Surface-Assisted Laser Desorption/ionization Imaging Mass Spectrometry

Insights into Non-Covalent Interactions with a Machine-Learned Electron Density

Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2

RISC and Dense Fingerprints

BODIPY Fluorophores for Membrane Potential Imaging

Formazanate Complexes of Bis-Cyclometalated Iridium

Atropselective Disposition of 2,2',3,4',6-Pentachlorobiphenyl (PCB 91) and Identification of Its Metabolites in Mice with Liver-specific Deletion of Cytochrome P450 Reductase

Path-Augmented Graph Transformer Network

Iridium-Catalyzed Enantioselective Allylic Substitution with Aqueous Solutions of Nucleophiles

Investigate New Reactivities Enabled by Polariton Photochemistry

Low Dimensional Representations along Intrinsic Reaction Coordinates and Molecular Dynamics Trajectories Using Interatomic Distance Matrices

The chemfp Project

Multiplexed Chemical Control of Signaling Pathways by Orthogonal, Plasma Membrane-Specific SLIPT Systems

A Highly Crystalline Anthracene-Based MOF-74 Series Featuring Electrical Conductivity and Luminescence

Strong Hydrogen Bonds Are Not Shielded in Ionic Liquids

Interfacial Choline-Aromatic Cation-Pi Interactions Can Contribute as Much to Peripheral Protein Affinity for Membranes as Aromatics Inserted Below the Phosphates

Chemical Synthesis of (+)-Brevianamide a Supports a Diels–Alderase-Free Biosynthesis

Time Dependent Density Functional Theory Calculations of 4-Thiothymidine-containing DNA Dinucleotides

Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature

Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

Unraveling Fullerene-Perovskite Interactions Introduces Advanced Blend Films for Performance-Improved Solar Cells

Photocatalytic Alkylation of Pyrroles and Indoles with α-Diazo Esters

Stable Surfaces that Bind too Tightly: Can Range Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

Energizing Listless Pyrimidines by Pre-Distortion for the General Synthesis of 7-Aza-Indazoles from 2-Hydrazonylpyrimidines via Intramolecular Diels-Alder Reactions

Semi-Heterogeneous Dual Nickel/Photocatalytic (Thio)Etherification using Carbon Nitrides

Multiple Bonds in Novel Uranium-Transition Metal Complexes

Controlling Molecular Weight Distributions Through the Mixing of Low Dispersity Polymer Samples: A Predictive Framework

Effect of Bimetallic Doping in Cobalt Titanate for Methane Reforming

Tuning the Activities of Cu2O Nanostructures via the Oxide-Metal Interaction

Programmable Dynamic Steady States in ATP-Driven Non-Equilibrium DNA Systems

Further Evidence for Energy Landscape Flattening in the Superionic Argyrodites Li6+xP1−xMxS5I (M = Si, Ge, Sn)

Spectroscopic and Kinetic Insights into the Methane Reforming over Ce-pyrochlores

Unconventional Optical Response in Engineered Au-Ag Nanostructures

MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics

Redox-Active Heteroacene Chromophores Derived from a Non-Linear Aromatic Diimide

Facile Size-Controlled Synthesis of Fluorescent Carbon Nanoparticles with Size-Independent Optical Properties

Activation Energy and NBO Interaction Approaches to the Determination of the Relative Resonance Acceptor Strengths of CN, NO, COMe, CHO and NO2 Groups from the Ring-Opening of 1,2-Benzo-3-Carbomethoxycyclobutenes

Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids

In Vitro Sialylation of Recombinant Alpha-1-Antitrypsin using α2,6 Sialyltransferase from Photobacterium Damselae Produces Di-sialyl Galactose Motifs in N-Glycans

Ultra-High to Ultra-Low Drug Loaded Micelles: Probing Host-Guest Interactions by Fluorescence Spectroscopy

Analysis and reporting recommendations for theoretical and experimental ionization potentials based on the study of 53 medium sized molecules using the IP-EOMCCSD method.

Improved Sampling in Ab Initio-Based Free Energy Calculations of Amino Acids at Solid-Liquid Interfaces: A Tight-Binding Assessment on TiO2 Anatase (101)

Gold(I)-Catalyzed Stereoselective Cyclization of 1,3-Enyne Aldehydes by 1,3-Acyloxy Migration/Nazarov/Aldol Cascade

Reprocessing Cross-linked Polyurethanes by Catalyzing Carbamate Exchange

Ab Initio Prediction of Metal-Organic Framework Structures

Electrochemical TEMPO-Catalyzed Multicomponent C(sp3)-H α-Carbamoylation of Free Cyclic Secondary Amines

The Effect of Structural Dimensionality on Carrier Mobility in Lead-Halide Perovskites

Conformational Entropy as a Means to Control the Behavior of Poly(diketonenamine) Vitrimers In and Out of Equilibrium

The Elusive 5′-Deoxyadenosyl Radical: Captured and Characterized by EPR and ENDOR Spectroscopies

Synthesis of Polyacetylene-like Modified Graphene Oxide Aerogel and Its Enhanced Electrical Properties

An Anthrone-Based Kv7.2/7.3 Channel Blocker with Improved Properties for the Investigation of Psychiatric and Neurodegenerative Disorders

The Role of Interface in Stabilizing Reaction Intermediates for Hydrogen Evolution in Aprotic Li-Ion Battery Electrolyte

Dynamic Perturbation of the Electrical Double Layer with an Electrochemical AFM for Confined Metal Electrodeposition

“Hydrotriphylites” Li1-xFe1+x(PO4)1-y(OH)4y as Cathode Materials for Li-ion Batteries

DNA and RNA Telomeric G-Quadruplexes: What Topology Features Can be Inferred from Ion Mobility Mass Spectrometry?

Autoionization Dynamics of (2P1/2)ns/d States in Krypton Probed by Noncollinear Wave Mixing with Attosecond Extreme Ultraviolet and Few-Cycle Near Infrared Pulses

Rapid Quantitation of 25-Hydroxyvitamin D2 and D3 in Human Serum Using Liquid Chromatography/drift Tube Ion Mobility-Mass Spectrometry

Nickel-Catalyzed Hydroalkylation and Hydroalkenylation of 1,3-Dienes with Hydrazones

Opportunities and Challenges for Nanoparticle Synthesis using Continuous Flow Systems: A Magnetite Nanocluster Case Study

Quantum Calculation of Proton and Other Charge Transfer Steps in Voltage Sensing in the Kv1.2 Channel

Current Vortices in Aromatic Carbon Molecules

Assemblies of D-peptides for Targeting Cell Nucleolus

Brain-Penetrating Peptide Shuttles Across the Blood-Brain Barrier and Extracellular-like Space

Mechanistic Aspects of a Surface Organovanadium(III) Catalyst for Hydrocarbon Hydrogenation and Dehydrogenation

The Malleable Excited States of Benzothiadiazole Dyes and Investigation of their Potential for Photochemical Control

Ba-Addition Induced Enhanced Surface Reducibility of SrTiO3: Implication on Catalytic Aspects

Mechanosynthesis of Sydnone-Containing Coordination Complexes