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2024
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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

, Authors: Daniel Smith, Lori A Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Eric Berquist, Marvin H. Lechner, Leonardo dos Anjos Cunha, Alexander G. Heide, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince, T. Daniel Crawford, Konrad Patkowski, C. David Sherrill
Version undefined posted 03 January 2018
Posted
Jan 03, 2018
10.26434/chemrxiv.5746059.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols

, Authors: Sandeep K. Reddy, Raphael Thiraux, Bethany A. Wellen Rudd, Lu Lin, Tehseen Adel, Tatsuya Joutsuka, Franz M. Geiger, Heather C. Allen, Akihiro Morita, Paesani Lab
Version undefined posted 03 January 2018
Posted
Jan 03, 2018
10.26434/chemrxiv.5743638.v1
 
Category: Materials Science
,
Working Paper
, Title:

Plasmonic Glasses and Films Based on Alternative Inexpensive Materials for Blocking Infrared Radiation

, Authors: Lucas Vazquez Besteiro, Xiang-Tian Kong, Zhiming Wang, Federico Rosei, Alexander Govorov
Version undefined posted 03 January 2018
Posted
Jan 03, 2018
10.26434/chemrxiv.5746197.v1
 
Category: Catalysis
,
Working Paper
, Title:

Buchwald-Hartwig Amination Using Pd(I) Dimer Precatalysts Supported by Biaryl Phosphine Ligands

, Authors: Alexander Spokoyny, Kent O. Kirlikovali, Eunho Cho, Tyler J. Downard, Lilit Grigoryan, Zheng Han, Sooji Hong, Dahee Jung, Jason C. Quintana, Vanessa Reynoso, Sooihk Ro, Yi Shen, Kevin Swartz, Elizabeth Ter Sahakyan, Alex I. Wixtrom, Brandon Yoshida, Arnold L. Rheingold
Version undefined posted 05 January 2018
Posted
Jan 05, 2018
10.26434/chemrxiv.5758551.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Azobenzene as a Photoregulator Covalently Attached to RNA: A Quantum Mechanics/Molecular Mechanics-Surface Hopping Dynamics Study

, Authors: Padmabati Mondal, Giovanni Granucci, Dominique Rastädter, Maurizio Persico, Irene Burghardt
Version undefined posted 05 January 2018
Posted
Jan 05, 2018
10.26434/chemrxiv.5758665.v1
 
Category: Catalysis
,
Working Paper
, Title:

Apically Dominant Mechanism for Improving Catalytic Activities of N-Doped Carbon Nanotube Arrays in Rechargeable Zinc-Air Battery

, Authors: Jose Mendoza-Cortes, Wenhan Niu, Srimanta Pakhira, Kyle Marcus, Zhao Li, Yang Yang
Version undefined posted 08 January 2018
Posted
Jan 08, 2018
10.26434/chemrxiv.5764542.v1
 
Category: Materials Science
,
Working Paper
, Title:

Photothermal Circular Dichroism Induced by Plasmon Resonances in Chiral Metamaterial Absorbers and Bolometers

, Authors: Xiang-Tian Kong, Larousse Khosravi Khorashad, Zhiming Wang, Alexander O. Govorov
Version undefined posted 08 January 2018
Posted
Jan 08, 2018
10.26434/chemrxiv.5764671.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of L-DOPA based pigments with different physic-chemical properties

, Authors: Koen Vercruysse
Version undefined posted 08 January 2018
Posted
Jan 08, 2018
10.26434/chemrxiv.5765847.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Melting of zeolitic imidazolate frameworks with different topologies: insight from first-principles molecular dynamics

, Authors: Romain Gaillac, Pluton Pullumbi, François-Xavier Coudert
Version undefined posted 10 January 2018
Posted
Jan 10, 2018
10.26434/chemrxiv.5772954.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design, 22-step synthesis, and evaluation of highly potent D-ring modified and linker-equipped analogs of spongistatin 1

, Authors: James Leighton, Linda M. Suen, Makeda A. Tekle-Smith, Kevin S. Williamson, Joshua R. Infantine, Samuel K. Reznik, Paul S. Tanis, Tyler D. Casselman, Dan L. Sackett
Version undefined posted 10 January 2018
Posted
Jan 10, 2018
10.26434/chemrxiv.5773830.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

, Authors: Daniel Lambrecht, Eric Berquist
Version undefined posted 11 January 2018
Posted
Jan 11, 2018
10.26434/chemrxiv.5773968.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Novel UV-C/XOH(X=Na or K) Based Highly Alkaline Advanced Oxidation Process (HA-AOP) for Degradation of Emerging Micropollutants

, Authors: Priyanshu Verma, Sujoy Kumar Samanta
Version undefined posted 12 January 2018
Posted
Jan 12, 2018
10.26434/chemrxiv.5777379.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Toward Expanded Diversity of Host-Guest Interactions via Synthesis and Characterization of Cyclodextrin Derivatives

, Authors: Kathryn Kellett, Samuel A. Kantonen, Brendan M. Duggan, Michael K. Gilson
Version undefined posted 12 January 2018
Posted
Jan 12, 2018
10.26434/chemrxiv.5782224.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Efficient Implementation of Semi-numerical Computation of the Hartree-Fock Exchange on the Intel Phi Processor

, Authors: fenglai liu, Jing Kong
Version undefined posted 12 January 2018
Posted
Jan 12, 2018
10.26434/chemrxiv.5639950.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Poly(2-ethyl-2-oxazoline-co-N-propylethylene imine)s by controlled partial reduction of poly(2-ethyl-2-oxazoline)

, Authors: Maria Pfister, Annemarie Ringhand, Corinna Fetsch, Robert Luxenhofer
Version undefined posted 16 January 2018
Posted
Jan 16, 2018
10.26434/chemrxiv.5786853.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Investigating the influence of aromatic moieties on the formulation of hydrophobic natural products and drugs in poly(2-oxazoline) based amphiphiles

, Authors: Robert Luxenhofer, Michael M Lübtow, Lukas Hahn, Thomas Lorson, Rainer Schobert
Version undefined posted 16 January 2018
Posted
Jan 16, 2018
10.26434/chemrxiv.5787711.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Study on the influence on the formation of highly ordered porous anodic aluminia membrane

, Authors: O Pong-Sik, Ryang Se-Hun, Sin Gum-Chol, Hwang Guk-Nam, yongson hong
Version undefined posted 17 January 2018
Posted
Jan 17, 2018
10.26434/chemrxiv.5743170.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Cytotoxicity of 2-oxazines and poly(2-oxazine)s in mouse fibroblast

, Authors: Zuzana Kroneková, Thomas Lorson, Juraj Kronek, Robert Luxenhofer
Version undefined posted 17 January 2018
Posted
Jan 17, 2018
10.26434/chemrxiv.5793990.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

, Authors: Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez
Version undefined posted 17 January 2018
Posted
Jan 17, 2018
10.26434/chemrxiv.5793996.v1
 
Category: Energy
,
Working Paper
, Title:

Extended electric power sources

, Authors: T.A. Konev, V.A. Kuzmin, E. Yu. Mutovina, R.D. Puzhaykin, Vladimir Salomatov
Version undefined posted 18 January 2018
Posted
Jan 18, 2018
10.26434/chemrxiv.5797971.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Unrestrictive protein modification localization and quality control for open search of mass spectra

, Authors: Zhiwu An, Fuzhou Gong, Yan Fu
Version undefined posted 18 January 2018
Posted
Jan 18, 2018
10.26434/chemrxiv.5797995.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Directed Nickel-Catalyzed 1,2-Dialkylation of Alkenes

, Authors: Joseph Derosa, Vincent A. van der Puyl, Van T. Tran, Mingyu Liu, Keary Engle
Version undefined posted 24 January 2018
Posted
Jan 24, 2018
10.26434/chemrxiv.5807427.v2
 
Category: Materials Science
,
Working Paper
, Title:

Non-Plasmonic SERS with Silicon: Is It Really Safe? New Insights into Opto-Thermics of Core/Shell Microbeads

, Authors: Nicolò Bontempi, Irene Vassalini, Stefano Danesi, Matteo Ferroni, Paolo Colombi, Ivano Alessandri
Version undefined posted 24 January 2018
Posted
Jan 24, 2018
10.26434/chemrxiv.5813979.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of intramolecular interactions on carbon dioxide gas adsorption capacity in Mesoporous Imine polymers

, Authors: Jaya Prakash Madda, Pilli Govindaiah, Sushant Kumar Jena, Sabbhavat Krishna, Rupak Kishor
Version undefined posted 26 January 2018
Posted
Jan 26, 2018
10.26434/chemrxiv.5826435.v1
 
Category: Materials Science
,
Working Paper
, Title:

Diazonium-functionalized thin films from the spontaneous reaction of p-phenylenebis(diazonium) salts

, Authors: Nicholas Marshall, Andres Rodriguez, Scott Crittenden
Version undefined posted 26 January 2018
Posted
Jan 26, 2018
10.26434/chemrxiv.5827758.v2
 
Category: Materials Science
,
Working Paper
, Title:

Chemical and Physical Properties of FSC Cigarette Papers and Physical Properties of the Cigarettes They Were Taken From: Results From a Small Product Survey of Cigarette Brand-Styles Sold in the USA

, Authors: John Lauterbach
Version undefined posted 29 January 2018
Posted
Jan 29, 2018
10.26434/chemrxiv.5830641.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Infrared spectral fingerprints of the toxicity effects of CH3NH3PbI3 and CH3NH3SnI3 photovoltaic perovskites

, Authors: Luca Quaroni, Iness Benmessaoud, Bertrand Vileno, Endre Horvath, Laszlo Forro
Version undefined posted 29 January 2018
Posted
Jan 29, 2018
10.26434/chemrxiv.5830665.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Well defined Au(III)-bisfluorides supported by N-ligands

, Authors: Jason Dutton, Mohammad Albayer
Version undefined posted 30 January 2018
Posted
Jan 30, 2018
10.26434/chemrxiv.5830779.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Using electropolymerization based doping for electro-addressable functionalization of a multielectrode array probe for nucleic acid detection

, Authors: Mustafa Sen
Version undefined posted 30 January 2018
Posted
Jan 30, 2018
10.26434/chemrxiv.5818122.v2
 
Category: Materials Science
,
Working Paper
, Title:

Rhombic Fe3+ at the unpolished surface of single crystals SrTiO3

, Authors: Thomas (Tom) Kool
Version undefined posted 30 January 2018
Posted
Jan 30, 2018
10.26434/chemrxiv.5831865.v1
 
Category: Materials Science
,
Working Paper
, Title:

The challenge of determining the crystal structure of epitaxial 0001 oriented sp2-BN films

, Authors: Mikhail Chubarov, Hans Högberg, Anne Henry, Henrik Pedersen
Version undefined posted 31 January 2018
Posted
Jan 31, 2018
10.26434/chemrxiv.5836059.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

, Authors: Manoj Kumar Kesharwani, Nitai Sylvetsky, Debashree Manna, Jan M.L. Martin
Version undefined posted 31 January 2018
Posted
Jan 31, 2018
10.26434/chemrxiv.5580007.v2
 
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