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Theoretical and Computational Chemistry

Working Paper

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Julien Claudot, Won June Kim, Anant Dixit, Hyungjun Kim, Tim Gould, Dario Rocca, Sébastien Lebègue

Posted

Feb 01, 2018

10.26434/chemrxiv.5840883.v1

Nanoscience

Working Paper

A Versatile AuNP Synthetic Platform for Decoupled Control of Size and Surface Composition

Ye Yang, Luis A. Serrano, Stefan Guldin

Posted

Feb 01, 2018

10.26434/chemrxiv.5844267.v1

Materials Science

Working Paper

Programmable in vitro Co-Encapsidation of Guest Proteins Inside Protein Nanocages

Noor H. Dashti, Rufika S. Abidin, Frank Sainsbury

Posted

Feb 01, 2018

10.26434/chemrxiv.5844393.v1

Physical Chemistry

Working Paper

CO2 and Water Activation on Ceria Nanocluster Modified TiO2 Rutile (110)

Michael Nolan, Stephen Rhatigan

Posted

Feb 02, 2018

10.26434/chemrxiv.5845635.v1

Organometallic Chemistry

Working Paper

Effect of Hydrated Metal Salts on the Coordination Product of Cobalt(II) halide and PNP Type Ligand, 2,6-bis(di-tertbutylphosphinomethyl) pyridine

Tasneem Siddiquee, Abdul Goni

Posted

Feb 05, 2018

10.26434/chemrxiv.5851701.v1

Materials Science

Working Paper

Workfunction of Al-Doped ZnO Films Deposited by Atomic Layer Deposition

Peter George Gordon, Goran Bacic, Gregory P. Lopinski, Sean Thomas Barry

Posted

Feb 05, 2018

10.26434/chemrxiv.5850003.v1

Theoretical and Computational Chemistry

Working Paper

Protein-Ligand Binding Enthalpies from Near-Millisecond Simulations: Analysis of a Preorganization Paradox

Amanda Li, Michael Gilson

Posted

Feb 05, 2018

10.26434/chemrxiv.5851857.v1

Polymer Science

Working Paper

Biodegradable 3D Printed Polymer Microneedles for Transdermal Drug Delivery

Michael A. Luzuriaga, Danielle R. Berry, John C. Reagan, Ronald A. Smaldone, Jeremiah J. Gassensmith

Posted

Feb 05, 2018

10.26434/chemrxiv.5851950.v1

Physical Chemistry

Working Paper

Surfactant Impurities Can Explain the Jones-Ray Effect

Timothy Duignan, Marcel Baer, Christopher Mundy

Posted

Feb 06, 2018

10.26434/chemrxiv.5732976.v3

Organic Chemistry

Working Paper

Global and Local Reactivity Descriptors Based on Quadratic and Linear Energy Models for α,β-Unsaturated Organic Compounds

Javier Oller, Patricia Perez, Paul W. Ayers, Esteban Vöhringer-Martinez

Posted

Feb 06, 2018

10.26434/chemrxiv.5856825.v1

Physical Chemistry

Working Paper

The Influence of Nanoscale Roughness on the Electrostatic Double Layer: the Shift of the Isoelectric Point of Cluster-Assembled Nanostructured Zirconia Films

Francesca Borghi, Bianca Scaparra, Costanza Paternoster, Paolo Milani, Alessandro Podestà

Posted

Feb 07, 2018

10.26434/chemrxiv.5858538.v1

Biological and Medicinal Chemistry

Working Paper

Site-Selective C-C Modification of Proteins at Neutral pH Using Organocatalyst-Mediated Cross Aldol Ligations

Martin A. Fascione, Richard J. Spears, Robin L. Brabham, Darshita Budhadev, Tessa Keenan, Sophie McKenna, Julia Walton, James. A. Brannigan, A. Marek Brzozowski, Anthony J. Wilkinson, Michael Plevin

Posted

Feb 09, 2018

10.26434/chemrxiv.5872461.v1

Catalysis

Working Paper

Decarboxylative sp3 C–N Coupling via Dual Copper/Photoredox Catalysis

David W. C. MacMillan, Yufan Liang, Xiaheng Zhang

Posted

Feb 12, 2018

10.26434/chemrxiv.5877868.v1

Organometallic Chemistry

Working Paper

Probing Substrate Diffusion in Interstitial MOF Chemistry with Kinetic Isotope Effects

David Powers, Chen-Hao Wang, Anuvab Das, Wen-Yang Gao

Posted

Feb 14, 2018

10.26434/chemrxiv.5883142.v1

Catalysis

Working Paper

Catalytic, Enantioselective Synthesis of Allenyl Boronates

De-Wei Gao, Yiyang Xiao, Mingyu Liu, Zhen Liu, Malkanthi K. Karunananda, Jason S. Chen, Keary Engle

Posted

Feb 14, 2018

10.26434/chemrxiv.5885203.v1

Polymer Science

Working Paper

More Is Less: Curcumin and Paclitaxel Formulations Using Poly(2-Oxazoline) and Poly(2-Oxazine) Based Amphiphiles Bearing Linear and Branched C9 Side Chains

Michael M. Lübtow, Larissa Keßler, Thomas Lorson, Niklas Gangloff, Marius Kirsch, Selma Dahms, Robert Luxenhofer

Posted

Feb 14, 2018

10.26434/chemrxiv.5883109.v1

Catalysis

Working Paper

Rigid and concave, 2,4-cis-substituted azetidine derivatives: A platform for asymmetric catalysis

Akina Yoshizawa, Antonio Feula, Louise Male, Andrew G. Leach, John Fossey

Posted

Feb 15, 2018

10.26434/chemrxiv.5887243.v1

Chemical Education

Working Paper

Why Is Safe Science Good Science?

Camilla Kao, Che-I Kao, Russell Furr

Posted

Feb 16, 2018

10.26434/chemrxiv.5877555.v5

Theoretical and Computational Chemistry

Working Paper

Applying Machine Learning Techniques to Predict the Properties of Energetic Materials

Daniel Elton, Zois Boukouvalas, Mark S. Butrico, Mark D. Fuge, Peter W. Chung

Posted

Feb 16, 2018

10.26434/chemrxiv.5883157.v2

Biological and Medicinal Chemistry

Working Paper

Effect of Infrared Light on Protein Behavior in Contact with Solid Surface

Magdalena Kowacz, Piotr Warszynski

Posted

Feb 16, 2018

10.26434/chemrxiv.5896525.v1

Theoretical and Computational Chemistry

Working Paper

Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products

Anthony Nash, Nora H de Leeuw, Helen L Birch

Posted

Feb 16, 2018

10.26434/chemrxiv.5891602.v2

Inorganic Chemistry

Working Paper

The Simplest Patterns of Interpenetrated Honeycomb Layers – Counter examples to the Minimal Transitivity Principle?

Igor Baburin

Posted

Feb 19, 2018

10.26434/chemrxiv.5901178.v1

Biological and Medicinal Chemistry

Working Paper

Characterization of Protease-Activated Receptor (PAR) Ligands: Parmodulins Are Reversible Allosteric Inhibitors of PAR1-Driven Calcium Mobilization in Endothelial Cells

Disha M. Gandhi, Mark W. Majewski, Ricardo Rosas, Kaitlin Kentala, Trevor J. Foster, Eric Greve, Chris Dockendorff

Posted

Feb 21, 2018

10.26434/chemrxiv.5907394.v1

Biological and Medicinal Chemistry

Working Paper

Synthetic Analogs of the Snail Toxin 6-Bromo-2-Mercaptotryptamine Dimer (BrMT) Reveal That Lipid Bilayer Perturbation Does Not Underlie Its Modulation of Voltage-Gated Potassium Channels

Chris Dockendorff, Disha M. Gandhi, Ian H. Kimball, Kenneth S. Eum, Radda Rusinova, Helgi I. Ingólfsson, Ruchi Kapoor, Thasin Peyear, Matthew W. Dodge, Stephen F. Martin, Richard W. Aldrich, Olaf S. Andersen, Jon T. Sack

Posted

Feb 21, 2018

10.26434/chemrxiv.5908276.v1

Physical Chemistry

Working Paper

Alkaline Earth Metal Oxide Nanocluster Modification of Rutile TiO2 (110) Promotes Water Activation and CO2 Chemisorption

Michael Nolan

Posted

Feb 22, 2018

10.26434/chemrxiv.5909833.v1

Theoretical and Computational Chemistry

Working Paper

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

Samuel Gill, Nathan M. Lim, Patrick Grinaway, Ariën S. Rustenburg, Josh Fass, Gregory Ross, John D. Chodera, David Mobley

Posted

Feb 23, 2018

10.26434/chemrxiv.5406907.v5

Theoretical and Computational Chemistry

Working Paper

Are Dispersion Corrections Accurate Outside Equilibrium? A Case Study on Benzene

Tim Gould, Erin R. Johnson, Sherif Abdulkader Tawfik

Posted

Feb 23, 2018

10.26434/chemrxiv.5917114.v1

Catalysis

Working Paper

CO2 Activation on Heterostructures of Bi2O3-Nanocluster Modified TiO2: Promoting the Critical First Step in CO2 Conversion

Michael Nolan

Posted

Feb 23, 2018

10.26434/chemrxiv.5917351.v1

Agriculture and Food Chemistry

Working Paper

Effect of Ethanol Treatment on Lycopene Extraction yield

Nam Kyong-il, KIM rak-chon, Kang chang-hyok, Lee song-nam, Ryom sok-hun

Posted

Feb 26, 2018

10.26434/chemrxiv.5924140.v1

Catalysis

Working Paper

Insights in Catalytic Denitrogenation and Deoxygenation on Whole Molecules and Aromatic Cores of Dongming Coal in Four Solvents by Using Ion-Source Collision-Activated Dissociation Mass Spectrometry

Xueming Dong, Chu-Fan Wang, Xing Fan, Ge Wu, Yun-Peng Zhao, Xian-Yong Wei, Feng-Yun Ma

Posted

Feb 26, 2018

10.26434/chemrxiv.5923852.v1

Analytical Chemistry

Working Paper

Structural Insights of Four Thermal Dissolution Products of a Lignite by Using In-Source Collision-Activated Dissociation Mass Spectrometry

Xueming Dong, Xing Fan, Xiao-Yun Zhang, Jun-Jie Liao, Yun-Peng Zhao, Xian-Yong Wei, Feng-Yun Ma, Aisha Nulahong

Posted

Feb 26, 2018

10.26434/chemrxiv.5923846.v1

Nanoscience

Working Paper

First Nano-Infrared Spectroscopy and Imaging Measurements of Single Phospholipid Bilayers

Adrian Cernescu, Michał Szuwarzyński, Urszula Kwolek, Karol Wolski, Paweł Wydro, Mariusz Kepczynski, Magdalena Wytrwał-Sarna, Szczepan Zapotoczny, Maria Nowakowska, Luca Quaroni

Posted

Feb 26, 2018

10.26434/chemrxiv.5459617.v2

Biological and Medicinal Chemistry

Working Paper

Towards Light-Regulated Living Biomaterials

Shrikrishnan Sankaran, Shifang Zhao, Christina Muth, Julieta Paez, Aránzazu del Campo

Posted

Feb 27, 2018

10.26434/chemrxiv.5926381.v1

Theoretical and Computational Chemistry

Working Paper

Development of a Protein-Ligand Extended Connectivity (PLEC) Fingerprint and Its Application for Binding Affinity Predictions.

Maciej Wójcikowski, Michał Kukiełka, Marta Stepniewska-Dziubinska, Pawel Siedlecki

Posted

Feb 28, 2018

10.26434/chemrxiv.5928406.v1

Nanoscience

Working Paper

Raman Signal Enhancement by Quasi-Fractal Geometries of Gold Nanoparticles

Richard Darienzo, Tatsiana Mironava, Rina Tannenbaum

Posted

Feb 28, 2018

10.26434/chemrxiv.5930314.v1

Archive February 2018

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

A Versatile AuNP Synthetic Platform for Decoupled Control of Size and Surface Composition

Programmable in vitro Co-Encapsidation of Guest Proteins Inside Protein Nanocages

CO2 and Water Activation on Ceria Nanocluster Modified TiO2 Rutile (110)

Effect of Hydrated Metal Salts on the Coordination Product of Cobalt(II) halide and PNP Type Ligand, 2,6-bis(di-tertbutylphosphinomethyl) pyridine

Workfunction of Al-Doped ZnO Films Deposited by Atomic Layer Deposition

Protein-Ligand Binding Enthalpies from Near-Millisecond Simulations: Analysis of a Preorganization Paradox

Biodegradable 3D Printed Polymer Microneedles for Transdermal Drug Delivery

Surfactant Impurities Can Explain the Jones-Ray Effect

Global and Local Reactivity Descriptors Based on Quadratic and Linear Energy Models for α,β-Unsaturated Organic Compounds

The Influence of Nanoscale Roughness on the Electrostatic Double Layer: the Shift of the Isoelectric Point of Cluster-Assembled Nanostructured Zirconia Films

Site-Selective C-C Modification of Proteins at Neutral pH Using Organocatalyst-Mediated Cross Aldol Ligations

Decarboxylative sp3 C–N Coupling via Dual Copper/Photoredox Catalysis

Probing Substrate Diffusion in Interstitial MOF Chemistry with Kinetic Isotope Effects

Catalytic, Enantioselective Synthesis of Allenyl Boronates

More Is Less: Curcumin and Paclitaxel Formulations Using Poly(2-Oxazoline) and Poly(2-Oxazine) Based Amphiphiles Bearing Linear and Branched C9 Side Chains

Rigid and concave, 2,4-cis-substituted azetidine derivatives: A platform for asymmetric catalysis

Why Is Safe Science Good Science?

Applying Machine Learning Techniques to Predict the Properties of Energetic Materials

Effect of Infrared Light on Protein Behavior in Contact with Solid Surface

Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products

The Simplest Patterns of Interpenetrated Honeycomb Layers – Counter examples to the Minimal Transitivity Principle?

Characterization of Protease-Activated Receptor (PAR) Ligands: Parmodulins Are Reversible Allosteric Inhibitors of PAR1-Driven Calcium Mobilization in Endothelial Cells

Synthetic Analogs of the Snail Toxin 6-Bromo-2-Mercaptotryptamine Dimer (BrMT) Reveal That Lipid Bilayer Perturbation Does Not Underlie Its Modulation of Voltage-Gated Potassium Channels

Alkaline Earth Metal Oxide Nanocluster Modification of Rutile TiO2 (110) Promotes Water Activation and CO2 Chemisorption

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

Are Dispersion Corrections Accurate Outside Equilibrium? A Case Study on Benzene

CO2 Activation on Heterostructures of Bi2O3-Nanocluster Modified TiO2: Promoting the Critical First Step in CO2 Conversion

Effect of Ethanol Treatment on Lycopene Extraction yield

Insights in Catalytic Denitrogenation and Deoxygenation on Whole Molecules and Aromatic Cores of Dongming Coal in Four Solvents by Using Ion-Source Collision-Activated Dissociation Mass Spectrometry

Structural Insights of Four Thermal Dissolution Products of a Lignite by Using In-Source Collision-Activated Dissociation Mass Spectrometry

First Nano-Infrared Spectroscopy and Imaging Measurements of Single Phospholipid Bilayers

Towards Light-Regulated Living Biomaterials

Development of a Protein-Ligand Extended Connectivity (PLEC) Fingerprint and Its Application for Binding Affinity Predictions.

Raman Signal Enhancement by Quasi-Fractal Geometries of Gold Nanoparticles