title stringlengths 8 495 | doi stringlengths 28 32 | published_doi stringlengths 4 40 | published_url stringlengths 4 56 | authors stringlengths 5 2.65k | abstract stringlengths 17 5.7k | date stringlengths 10 10 | journal stringclasses 1
value | categories stringlengths 4 700 | metrics null | license stringclasses 3
values |
|---|---|---|---|---|---|---|---|---|---|---|
Ion mobility studies of Pyrroloquinoline Quinone Aza-Crown Ether-Lanthanide Complexes | 10.26434/chemrxiv-2022-n8lbf | N.A. | N.A. | Alexander Schäfer; Violeta Vetsova; Erik Schneider; Manfred Kappes; Michael Seitz; Lena Daumann; Patrick Weis | Lanthanide-dependent enzymes and their biomimetic complexes have arisen as an interesting target of research in the last decade. These enzymes, specifically, pyrroloquinoline quinone (PQQ)-bearing methanol dehydrogenases, efficiently turn over alcohols to the respective aldehydes. To rationally design bioinspired alcoh... | 2022-01-20 | chemRxiv | Theoretical and Computational Chemistry; Physical Chemistry; Analytical Chemistry; Mass Spectrometry; Computational Chemistry and Modeling | null | CC BY NC ND 4.0 |
A Promising Strategy Against SARS-CoV-2 Infected Patients: Antisense Therapy | 10.26434/chemrxiv.12948746.v1 | N.A. | N.A. | Hasan Cubuk | <p></p><p>As of July 25-2020, 643,412 people in more than 215 countries
have been victims of the new type of coronavirus, SARS-CoV-2. Thereby, there is
a huge effort to develop a strategy to treat, and or prevent people from SARS-CoV-2
infection. Those efforts could be mainly categorized as drug repurposing,
anti-SARS-... | 2020-09-15 | chemRxiv | Biochemistry; Bioinformatics and Computational Biology; Chemical Biology; Drug Discovery and Drug Delivery Systems | null | CC BY NC ND 4.0 |
Enzyme enhancement through computational stability design targeting NMR-determined catalytic hotspots | 10.26434/chemrxiv-2024-7xxzg | N.A. | N.A. | Luis I. Gutierrez-Rus; Eva Vos; David Pantoja-Uceda; Gyula Hoffka; Jose Gutierrez-Cardenas; Mariano Ortega-Muñoz; Valeria A. Risso; Maria Angeles Jimenez; Shina Caroline Lynn Kamerlin; Jose M. Sanchez Ruiz | Enzymes are the quintessential green catalysts, but realizing their full potential for biotechnology typically requires improvement of their biomolecular properties. Catalysis enhancement, however, is often accompanied by impaired stability. Here, we show how the interplay between activity and stability in enzyme optim... | 2024-07-11 | chemRxiv | Biological and Medicinal Chemistry; Catalysis; Biochemistry; Bioengineering and Biotechnology; Bioinformatics and Computational Biology | null | CC BY 4.0 |
A Continuous Flow Process for the Defluorosilylation of HFC-23 and HFO-1234yf | 10.26434/chemrxiv-2024-mkm39 | N.A. | N.A. | Sarah Patrick; James Bull; Philip Miller; Mark Crimmin | A continuous flow process has been developed for the defluorosilylation of trifluoromethane (HFC-23) and 2,3,3,3-propene (HFO-1234yf) through reaction with lithium silanide reagents under inert conditions. Design of experiment optimization improved process conditions including productivity, yields, reduction of solvent... | 2024-08-30 | chemRxiv | Organic Chemistry; Inorganic Chemistry; Organic Compounds and Functional Groups; Organic Synthesis and Reactions; Main Group Chemistry (Inorg.) | null | CC BY 4.0 |
BuildAMol: A versatile Python toolkit for fragment-based molecular design | 10.26434/chemrxiv-2024-q90s4 | N.A. | N.A. | Noah Kleinschmidt; Thomas Lemmin | In recent years computational methods for molecular modeling have become a prime focus of computational biology and cheminformatics. Many dedicated systems exist for modeling specific classes of molecules such as proteins or small drug-like ligands. These are often heavily tailored toward the automated gen- eration of ... | 2024-07-01 | chemRxiv | Theoretical and Computational Chemistry; Computational Chemistry and Modeling; Chemoinformatics - Computational Chemistry | null | CC BY 4.0 |
A Simple and Cost-Effective Synthesis of Sulfated β-Cyclodextrin and Its Application as Chiral Mobile Phase Additive in the Separation of Cloperastine Enantiomers | 10.26434/chemrxiv.11907060.v1 | N.A. | N.A. | Krishna Deshpande; Pranav Pathak; Vishvas Joshi; Stephen barton; Krishnapriya Mohanraj | A new, simple and cost-effective
method for the synthesis of sulfated beta-cyclodextrin (S-β-CD), one of the
most widely used chiral mobile phase additive, using sulfamic acid as
sulfonating agent has been described. The method was optimized and the acquired
product was characterized and compared with a marketed Sigma ... | 2022-11-22 | chemRxiv | Analytical Chemistry - General; Separation Science | null | CC BY NC ND 4.0 |
Investigation and Characterization of Flexible Polyurethane Foams from the use of Chicken Eggshells as Fillers. | 10.26434/chemrxiv-2022-mkc4d | N.A. | N.A. | Precious Ebereonwu ; Dayil Dashak; Chris Ogah | Chicken egg shells (ES) with 5%wt, 10%wt and 15%wt were incorporated and characterized as fillers in the production of flexible polyurethane foams. The results obtained were compared with conventional application of calcium carbonate (CaCO3). Physico-mechanical properties of the foam without fillers (unfilled), gave de... | 2022-10-06 | chemRxiv | Polymer Science | null | CC BY NC ND 4.0 |
Synthesis of Cardiotonic Steroids Oleandrigenin and Rhodexin B | 10.26434/chemrxiv.14496015.v1 | N.A. | N.A. | Zachary Fejedelem; Nolan Carney; Pavel Nagorny | This article describes a concise synthesis of cardiotonic steroids oleandrigenin (7) and its subsequent
elaboration into the natural product rhodexin B (2) from the readily available intermediate (8) that could be derived from
the commercially available steroids testosterone or DHEA via 3 step ... | 2021-04-28 | chemRxiv | Bioorganic Chemistry; Natural Products; Organic Synthesis and Reactions; Stereochemistry | null | CC BY NC ND 4.0 |
Elucidating the Role of Isotopically Chiral Initiators in the Soai Asymmetric Autocatalytic Reaction | 10.26434/chemrxiv.5787984.v2 | N.A. | N.A. | Neil Hawbaker; Donna Blackmond | A mechanistic rationalization is given for how asymmetric amplification is induced with fidelity in the Soai autocatalytic reaction by chiral initiators that are enantiomeric only by virtue of an isotope, e.g. – CH3 vs.CD3. A transient <i>inhibition</i> of the autocatalytic pathway at the outset of the reaction implica... | 2018-06-18 | chemRxiv | Organic Synthesis and Reactions | null | CC BY NC ND 4.0 |
Selecting Double Bond Positions with a Single Cation- Responsive Iridium Olefin Isomerization Catalyst | 10.26434/chemrxiv.13079603.v1 | N.A. | N.A. | Andrew M. Camp; Matthew
R. Kita; Thomas P. Blackburn; Henry M. Dodge; Chun-Hsing Chen; Alexander Miller | <div><div><div><p>The catalytic transposition of double bonds holds promise as an ideal route to alkenes with value as fragrances, commodity chemicals, and pharmaceuticals; yet, selective access to specific isomers is a challenge, requiring independent development of different catalysts for different products. In this ... | 2020-10-13 | chemRxiv | Supramolecular Chemistry (Inorg.); Homogeneous Catalysis; Catalysis; Ligand Design | null | CC BY NC ND 4.0 |
Suppressing Co-ion Generation via Cationic Proton Donors to Amplify Driving Forces for Electrochemical CO2 Reduction | 10.26434/chemrxiv-2023-12gkw | N.A. | N.A. | Wenxiao Guo; Beichen Liu; Matthew Gebbie | Interfacial microenvironments critically define reaction pathways for electrocatalytic processes through a combination of electric field gradients and proton activity. Non-aqueous ionic liquid electrolytes have been shown to sustain enhanced interfacial electric field gradients at intermediate ion concentration regimes... | 2023-05-19 | chemRxiv | Catalysis; Chemical Engineering and Industrial Chemistry; Electrocatalysis | null | CC BY NC ND 4.0 |
Structure-based virtual screening for PDL1 dimerizers: evaluating generic scoring functions | 10.26434/chemrxiv-2022-52s4m | N.A. | N.A. | Viet-khoa Tran-nguyen; Saw Simeon; Muhammad Junaid; Pedro Ballester | An innovative mechanism to inhibit the PD1/PDL1 interaction is PDL1 dimerization induced by small-molecule PDL1 binders. Structure-based virtual screening is a promising approach to discovering such small-molecule PD1/PDL1 inhibitors. Here we investigate which type of generic scoring functions is most suitable to tackl... | 2022-03-28 | chemRxiv | Theoretical and Computational Chemistry; Computational Chemistry and Modeling; Machine Learning; Artificial Intelligence | null | CC BY NC 4.0 |
Interactions of Different Janus Particles with Passive Tracers | 10.26434/chemrxiv.9391925.v1 | N.A. | N.A. | Purnesh Chattopadhyay; Juliane Simmchen | In this manuscript we want to expand the strategies on tuneable phoretic interactions. Previously, we had kept the swimmer body fixed and varied fuel and light source. In this report we fix the fuel to hydrogen peroxide and change the species that favours its degradation, i.e. the 'catalytic' half on the Janus particle... | 2019-08-09 | chemRxiv | Self-Assembly | null | CC BY NC ND 4.0 |
Elucidating the effects of temperature on nonaqueous redox flow cell cycling performance | 10.26434/chemrxiv-2023-r72sm-v2 | N.A. | N.A. | Alexander Quinn; Katelyn Ripley; Nicholas Matteucci; Bertrand Neyhouse; Chloe Brown; William Woltmann; Fikile Brushett | The impact of cell temperature is a relatively underexplored area within the burgeoning field of nonaqueous redox flow batteries (NAqRFBs). Here, we investigate the effect of elevated temperature on the performance of nonaqueous redox electrolytes and associated flow cells. Using a model compound, N-(2-(2-methoxyethoxy... | 2023-11-03 | chemRxiv | Energy; Energy Storage | null | CC BY NC ND 4.0 |
The Role of Al3+-Based Aqueous Electrolytes in the Charge Storage Mechanism of MnOx Cathodes | 10.26434/chemrxiv.13272980.v1 | 10.1002/smll.202101515 | https://doi.org/10.1002/smll.202101515 | Véronique Balland; Mickaël Mateos; Kenneth D. Harris; Benoit Limoges | <p>Rechargeable aqueous aluminium batteries
are the subject of growing interest, but the charge storage mechanisms at manganese
oxide-based cathodes remain poorly understood with as many mechanisms as
studies. Here, we use an original <i>in situ</i>
spectroelectrochemical methodology to unambiguously demonstrate that t... | 2020-11-24 | chemRxiv | Energy Storage | null | CC BY NC ND 4.0 |
Defects in 3D Printing and Strategies to Enhance Quality of FFF Additive Manufacturing. A Review | 10.26434/chemrxiv-2023-lw1ns | 10.59761/RCR5103 | https://doi.org/10.59761/RCR5103 | Kirill Erokhin; Sergei Naumov; Valentine Ananikov | Additive manufacturing technologies (or 3D printing) have emerged as potent tools in the creation of a diverse array of objects, promising a paradigm shift in production methodologies across industries. However, the benefits of these technologies can be diminished by the use of suboptimal parameters or inferior materia... | 2023-10-03 | chemRxiv | Materials Science; Polymer Science; Chemical Engineering and Industrial Chemistry; Materials Processing; Industrial Manufacturing; Reaction Engineering | null | CC BY NC ND 4.0 |
Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion | 10.26434/chemrxiv.9639227.v1 | N.A. | N.A. | Mohanad A. Hussein; Uyen P. N. Tran; Vien T. Huynh; Junming Ho; Mohan Bhadbhade; Herbert Mayr; Thanh Vinh Nguyen | Tropylium bromide undergoes non-catalyzed,
regioselective additions to a large variety of Michael acceptors. In this way,
acrylic esters are converted into ß-bromo-α-cycloheptatrienyl-propionic esters.
The reactions are interpreted by nucleophilic attack of bromide ions at the
electron-deficient olefins and trapping of... | 2019-08-19 | chemRxiv | Organic Compounds and Functional Groups; Organic Synthesis and Reactions | null | CC BY NC ND 4.0 |
Real-Time Video Imaging of Mechanical Motions of a Single Molecular Shuttle | 10.26434/chemrxiv.10029194.v1 | N.A. | N.A. | Toshiki Shimizu; Dominik Lungerich; Joshua Stuckner; Mitsuhiro Murayama; Koji Harano; Eiichi Nakamura | Miniatured machines has open up a new dimension of chemistry, studied
usually as an average over numerous molecules or for a single molecule bound on
a robust substrate. Mechanical motions at a single molecule level, however, are
under quantum control, strongly coupled with fluctuations of its environment --
a system r... | 2019-10-25 | chemRxiv | Microscopy | null | CC BY NC ND 4.0 |
Green Light Promoted Iridium(III)/Copper(I)-Catalyzed Addition of Alkynes to Aziridinoquinoxalines Through the Intermediacy of Azomethine Ylides | 10.26434/chemrxiv-2023-qx7tc | N.A. | N.A. | Oleksii Zhelavskyi; Seren Parikh; Richard Staples; Paul Zimmerman; Pavel Nagorny | This manuscript describes the development of alkyne addition to the aziridine moiety of aziridinoquinoxalines using dual Ir(III)/Cu(I) catalytic system under green LED photolysis (lmax = 525 nm). This mild method features high levels of chemo- and regioselectivity and was used to generate 29 highly functionalized subst... | 2023-12-08 | chemRxiv | Theoretical and Computational Chemistry; Organic Chemistry; Catalysis; Organic Compounds and Functional Groups; Stereochemistry; Photocatalysis | null | CC BY NC ND 4.0 |
Structure and biosynthesis of desmamides A-C, lipoglycopeptides from the endophytic cyanobacterium Desmonostoc muscorum LEGE 12446 | 10.26434/chemrxiv-2022-q0692 | N.A. | N.A. | Sara Freitas; Raquel Castelo Branco; Arlette Wenzel-Storjohann; Vitor Vasconcelos; Deniz Tasdemir; Pedro Leão | Certain cyanobacteria of the secondary metabolite-rich order Nostocales can establish permanent symbioses with a large number of cycads, by accumulating in their coralloid roots and shifting their metabolism to dinitrogen fixa-tion. Here, we report the discovery of two novel lipoglycopeptides, desmamides A (1) and B (2... | 2022-02-04 | chemRxiv | Biological and Medicinal Chemistry; Microbiology | null | CC BY NC ND 4.0 |
Zirconium Coordination Chemistry and its Role in Optimizing Hydroxymate Chelation: Insights from Molecular Dynamics | 10.26434/chemrxiv-2023-38t1v | N.A. | N.A. | Giulia Sormani; Aruna Korde; Alex Rodriguez; Melissa Denecke; Ali Hassanali | In the last decade, there has been a growth in using Zirconium-89 (89 Zr) as a radionuclide in nuclear medicine for cancer diagnostic imaging and drug discovery processes. One of the most popular chelators for 89 Zr, is desferrioxamine (DFO) which acts as a hexadentate ligand. The coordination structure of the Zr4+-DFO... | 2023-06-05 | chemRxiv | Theoretical and Computational Chemistry; Physical Chemistry; Computational Chemistry and Modeling; Theory - Computational; Physical and Chemical Processes | null | CC BY 4.0 |
Targeted photodynamic neutralization of SARS-CoV-2 mediated by singlet oxygen | 10.26434/chemrxiv-2022-2ws41 | N.A. | N.A. | Ruhui Yao; Jian Hou; Xin Zhang; Yi Li; Junhui Lai; Qinqin Wu; Qinglian Liu; Lei Zhou | The SARS-CoV-2 virus has been on a rampage for more than two years. Vaccines in combination with neutralizing antibodies (NAbs) against SARS-CoV-2 carry great hope in the treatment and final elimination of COVID-19. However, the relentless emergence of variants of concern (VOC), including the most recent Omicron varian... | 2022-12-09 | chemRxiv | Biological and Medicinal Chemistry; Bioengineering and Biotechnology | null | CC BY NC ND 4.0 |
Universal Approach to Direct Spatiotemporal Dynamic in-situ Optical Visualization of On-Catalyst Water Splitting Electrochemical Processes | 10.26434/chemrxiv-2024-42v2r | N.A. | N.A. | Gaurav Bahuguna; Fernando Patolsky | Electrochemical reactions are the unrivaled backbone of next generation energy storage, energy conversion and healthcare devices. However, the in-situ real-time visualization of electrochemical reactions, which can shed light on various critical unknown insights on the electrochemical processes, still remains the bottl... | 2024-01-23 | chemRxiv | Materials Science; Analytical Chemistry; Energy; Catalysts; Electrochemical Analysis; Spectroscopy (Anal. Chem.) | null | CC BY 4.0 |
A Sulfamate-Tethered Aza-Wacker Cyclization Strategy for the Syntheses of 2-Amino-2-Deoxyhexoses: Preparation of Orthogonally Protected D-Galactosamines | 10.26434/chemrxiv-2022-1nhbb | N.A. | N.A. | SHYAM SATHYAMOORTHI; Debobrata Paul; Joel Mague | We present a new strategy for the assembly of protected D-galactosamine synthons. Our route uses a
sulfamate-tethered aza-Wacker cyclization as a key step and commences from D-erythrono-1,4-lactone.
This stands in contrast to most literature syntheses of 2-amino-2-deoxyhexose derivatives, as these
generally employ glyc... | 2022-09-30 | chemRxiv | Organic Chemistry | null | CC BY 4.0 |
Hexacyclotetradecenes as Polycyclic Fused exo-Norbornene Monomers: Synthesis of Cyclic Olefin Copolymers via Ti-Catalyzed Controlled Polymerization | 10.26434/chemrxiv-2024-bdl9p-v2 | N.A. | N.A. | Eri Funahashi; Yusuke Iwata; Shin-ichi Matsuoka | Polycyclic fused norbornenes (NBs) are important monomers for producing thermally stable cyclic olefin polymers and copolymers (COCs). However, the difficult addition polymerization of sterically demanding endo-substituted NBs limits the range of accessible COCs. Here, we explored the synthesis and polymerization of an... | 2024-05-17 | chemRxiv | Organic Chemistry; Polymer Science; Polymerization (Polymers) | null | CC BY NC ND 4.0 |
Achieving a full-color palette with thickness, temperature, and humidity in cholesteric hydroxypropyl cellulose | 10.26434/chemrxiv-2023-06vk3 | N.A. | N.A. | Hongning Ren; Tadeusz Balcerowski; Ahu Gümrah DUMANLI | Hydroxypropyl cellulose (HPC) is a sustainable, cost-efficient, and bio-compatible cellulose derivative that forms cholesteric liquid crystalline phases in highly concentrated water solutions. While there have been studies exploiting HPC’s structural coloration and transferring the cholesteric order of the solutions in... | 2023-01-12 | chemRxiv | Materials Science; Polymer Science; Liquid Crystals; Optical Materials; Cellulosic materials | null | CC BY NC ND 4.0 |
Rapid Biomolecular Trifluoromethylation Using Cationic Aromatic Sulfonate Esters as Visible Light-Triggered Radical Photocages | 10.26434/chemrxiv-2023-m9nsn-v2 | N.A. | N.A. | Nicholas Kuehl; Michael Taylor | Described here is a photo-decaging approach to radical trifluoromethylation of biomolecules. This was accomplished by designing a quinolinium sulfonate ester that, upon absorption of visible light, achieves decaging via photolysis of the sulfonate ester to ultimately liberate free trifluoromethyl radicals that are tra... | 2023-07-27 | chemRxiv | Biological and Medicinal Chemistry; Organic Chemistry; Organic Synthesis and Reactions; Photochemistry (Org.); Chemical Biology | null | CC BY NC ND 4.0 |
Chloro-silane vapor assisted in-plane delamination of liquid metal films for unconventional heterogeneous wettability | 10.26434/chemrxiv-2022-x0jml | 10.1039/d3sm00258f | https://doi.org/10.1039/d3sm00258f | Kazi Zihan Hossain ; Momena Monwar; M. Rashed Khan | Numerous complex methods have been reported to generate heterogeneously wettable surfaces in the literature. These surfaces are well-sought in energy, water, health care, separation science, self-cleaning, biology, and other lab-on-chip applications. While most of the demonstrations of heterogeneous wettability rely on... | 2022-03-16 | chemRxiv | Materials Science; Thin Films; Materials Chemistry | null | CC BY NC ND 4.0 |
Chemical Potential Driven Reorganization of Anions between Stern and Diffuse Layers at the Air/Water Interface | 10.26434/chemrxiv-2021-f20gf-v2 | 10.1021/acs.jpcc.1c06925 | https://doi.org/10.1021/acs.jpcc.1c06925 | Raju Kumal; Srikanth Nayak; Wei Bu; Ahmet Uysal | Ion adsorption and transfer at charged interfaces play key roles in various industrial and environmental processes. Molecular scale details of ion-ion, ion-water, and ion-surface interactions and their dependence on the character of the ion (ion-specific effects) are still debated. Complex ions, such as SCN- and SeCN-,... | 2021-08-05 | chemRxiv | Physical Chemistry; Interfaces | null | CC BY NC ND 4.0 |
A Small Molecule Inhibitor with Elongated Residence Time Blocking the Cytolytic Effects of the Pore-Forming Toxin Pneumolysin | 10.26434/chemrxiv-2022-fx0d2 | N.A. | N.A. | Umer Bin Abdul Aziz; Marcel Bermudez; Maren Mieth; Ali Saoud; Thomas Rudolf; Christoph Arkona; Christoph Böttcher; Kai Ludwig; Andreas Hocke; Gerhard Wolber; Jörg Rademann | Pneumolysin (PLY) is a pore-forming, cholesterol-dependent cytolysin (CDC) from Streptococcus pneumoniae, the main bacterial cause for community-acquired pneumonia. Liberation of PLY during host infection leads to strong immune activation and cytolytic cell death. Thus, inhibition of PLY could be a valuable approach to... | 2022-06-15 | chemRxiv | Theoretical and Computational Chemistry; Biological and Medicinal Chemistry; Chemical Biology; Drug Discovery and Drug Delivery Systems | null | CC BY 4.0 |
The Role of Atomic Carbon in Directing Electrochemical CO(2) Reduction to Multicarbon Products | 10.26434/chemrxiv.11374785.v1 | 10.1039/D0EE02826F | https://doi.org/10.1039/D0EE02826F | Hongjie Peng; Michael Tang; Xinyan Liu; Philomena Schlexer Lamoureux; Michal Bajdich; Frank Abild-Pedersen | Electrochemical reduction of
carbon-dioxide/carbon-monoxide (CO<sub>(2)</sub>R) to fuels and chemicals
presents an attractive approach for sustainable chemical synthesis, but also
poses a serious challenge in catalysis. Understanding the key aspects that
guide CO<sub>(2)</sub>R towards value-added multicarbon (C<sub>2+... | 2019-12-31 | chemRxiv | Reaction Engineering; Electrocatalysis; Heterogeneous Catalysis | null | CC BY NC ND 4.0 |
Direct detection of molecular hydrogen upon p- and n- doping of organic semiconductors with complex oxidants or reductants | 10.26434/chemrxiv-2023-c4v46 | N.A. | N.A. | Francesca Pallini; Sara Mattiello; Norberto Manfredi; Sara Mecca; Alexey Fedorov; Mauro Sassi; Khaled Al Kurdi; Yi-Fan Ding; Chen-Kai Pan; Jian Pei; Stephen Barlow; Seth R. Marder; Thuc-Quyen Nguyen; Luca Beverina | Molecular doping enables increasing the conductivity of organic semiconductors and plays an increasingly important role in emerging and established plastic electronics applications. 1,3-Dimethyl-2-(4-(dimethylamino)phenyl)-2,4-dihydro-1H-benzoimidazole (N-DMBI-H) and tris(pentafluorophenyl)borane (BCF) are established ... | 2023-01-11 | chemRxiv | Organic Chemistry; Polymer Science; Physical Organic Chemistry; Conducting polymers; Polymer blends; Materials Chemistry | null | CC BY NC ND 4.0 |
OOPS, the Ontology for Odor Perceptual Space: from molecular composition to sensory attributes of odor objects | 10.26434/chemrxiv-2022-lxdk2 | 10.3390/molecules27227888 | https://doi.org/10.3390/molecules27227888 | Alice Roche; Nathalie Mejean Perrot; Thierry Thomas-Danguin | When creating a flavor to elicit a specific odor object characterized by odor sensory attributes (OSA), expert perfumers or flavorists use mental combinations of odor qualities (OQ) such as Fruity, Green, Smoky. However, OSA and OQ are not directly related to the molecular composition in terms of odorants that constitu... | 2022-05-10 | chemRxiv | Agriculture and Food Chemistry; Food | null | CC BY NC 4.0 |
Exploiting Electricity Market Dynamics using Flexible Electrolysis Units for Retrofitting Methanol Synthesis | 10.26434/chemrxiv-2023-fx947-v2 | N.A. | N.A. | jiaze ma; Michael Rebarchik; Saurabh Bhandari; Manos Mavrikakis; George Huber; Victor Zavala | We investigate the economic viability of integrating flexible electrolysis units to produce hydrogen in methanol synthesis processes. Specifically, we investigate whether this approach can help reduce methanol production costs by strategically exploiting dynamics of electricity markets. Our study integrates high-fideli... | 2023-03-15 | chemRxiv | Energy; Chemical Engineering and Industrial Chemistry; Industrial Manufacturing; Energy Storage | null | CC BY 4.0 |
Repurposing Therapeutics to Identify Novel Inhibitors Targeting 2'-O-Ribose Methyltransferase Nsp16 of SARS-CoV-2 | 10.26434/chemrxiv.12252965.v1 | N.A. | N.A. | Yuanyuan Jiang; Lanxin Liu; Morenci Manning; Madison Bonahoom; Aaron Lotvola; Zeng-Quan Yang | <p>Three
coronaviruses (CoVs): severe acute respiratory syndrome coronavirus
(SARS-CoV-1), Middle East respiratory syndrome coronavirus (MERS-CoV), and the
recently identified SARS-CoV-2 in December 2019, have caused deadly pneumonia
in humans since the beginning of the 21st century. The SARS-CoV-2 causes
coronavirus d... | 2020-05-11 | chemRxiv | Chemical Biology | null | CC BY NC ND 4.0 |
Nonadiabatic Excited State Molecular Dynamics with explicit solvent: NEXMD-SANDER implementation | 10.26434/chemrxiv-2024-tgbjq | N.A. | N.A. | Dustin Tracy; Sebastian Fernandez-Alberti; Johan Fabian Galindo; Sergei Tretiak; Adrian Roitberg | In this article, the Nonadiabatic Excited-state Molecular dynamics (NEXMD) package is linked with the SANDER package, provided by AMBERTOOLS. The combination of these software packages enables the simulation of photoinduced dynamics of large multichromophoric conjugated molecules involving several coupled electronic ex... | 2024-08-27 | chemRxiv | Physical Chemistry; Spectroscopy (Physical Chem.) | null | CC BY NC ND 4.0 |
An In Vivo Biocatalytic Cascade Featuring an Artificial Enzyme Catalyzed New-to-Nature Reaction | 10.26434/chemrxiv-2021-nppzq | N.A. | N.A. | Linda Ofori Atta; Zhi Zhou; Gerard Roelfes | Artificial enzymes utilizing the genetically encoded non-proteinogenic amino acid p-aminophenylalanine (pAF) as catalytic residue are able to react with carbonyl compounds through an iminium ion mechanism, making reactions possible that have no equivalent in nature. Here, we report an in vivo biocatalytic cascade that ... | 2021-11-11 | chemRxiv | Catalysis; Biocatalysis; Organocatalysis | null | CC BY NC ND 4.0 |
Synergistic Photoredox/Palladium Catalysis Enables Enantioconvergent Cross-Electrophile Esterification with CO2 | 10.26434/chemrxiv-2024-s9wwt | N.A. | N.A. | Jiawang Liu; Bihai Ye; Lei Su; kaiting Zheng; Shen Gao | Herein, we presented a synergistic catalytic system that utilizes 4CzIPN and (R)-L1/Pd(acac)2 as catalysts for an efficient and enantioconvergent synthesis of axially chiral esters from racemic heterobiaryl bromides and alkyl bromides with CO2 under mild conditions. A wide range of axially chiral esters, featuring vari... | 2024-04-22 | chemRxiv | Organic Chemistry; Catalysis | null | CC BY NC 4.0 |
Negative swelling hydrogel enabled by osmotic pressure induced dehydration | 10.26434/chemrxiv-2023-gmjjr | N.A. | N.A. | Zhi Zhao; Xuan Yao; Xiaotong Zheng; Yurong Li; Haibin Wang; Xuemei Liu; Tielong Han; Xiaoyan Song | Swelling positively in water is a common behavior of hydrogels, which may lead to reduced mechanical performance and stability. Enabling negative swelling represents a promising way to address those issues, but is extremely challenging to realize. Here real negative swelling hydrogels had been successfully prepared for... | 2023-12-05 | chemRxiv | Materials Science; Polymer Science; Metamaterials; Hydrogels; Polymer chains; Materials Chemistry | null | CC BY NC 4.0 |
Multiphoton Excitation of Organic Molecules in a Cavity – Superradiance as a Measure of Coherence | 10.26434/chemrxiv.13130228.v1 | N.A. | N.A. | Inga Ulusoy; Johana A. Gomez; Oriol Vendrell | <div>Coherent excitation of a molecular ensemble coupled to a common radiation mode can lead to the collective emission of radiation known as superradiance. This collective emission only occurs if there is an entanglement between the molecules in their ground and excited state and can therefore serve as a macroscopic m... | 2020-10-23 | chemRxiv | Theory - Computational; Photochemistry (Physical Chem.); Physical and Chemical Processes; Quantum Mechanics | null | CC BY NC ND 4.0 |
Side Area-Assisted 3D Evaporator with Antibiofouling Function for Ultra-Efficient Solar Steam Generation | 10.26434/chemrxiv.14185643.v1 | N.A. | N.A. | Haoxuan Li; wei zhu; Meng Li; Ying Li; Jacky W. Y. Lam; Lei Wang; Dong Wang; Ben Zhong Tang | <p><a></a></p><p>Solar-driven interfacial steam generation (SISG) has been recognized as the most promising strategy to solve water shortages in an eco-friendly and low-cost way. However, the practical application of SISG is vitally restricted by some inherent limits, especially for finite evaporation rate and insuff... | 2021-03-10 | chemRxiv | Water Purification | null | CC BY NC ND 4.0 |
Molybdenum Sulfide Clusters as Molecular Co-Catalyst on Antimony Selenide Photocathodes for Photoelectrochemical Hydrogen Evolution | 10.26434/chemrxiv-2024-v4h15 | 10.1021/acsenergylett.4c01570 | https://doi.org/10.1021/acsenergylett.4c01570 | Pardis Adams; Jan Bühler; Iva Walz; Thomas Moehl; Helena Roithmeyer; Olivier Blacque; Nicolò Comini; Trey Diulus; Roger Alberto; Sebastian Siol; Mirjana Dimitrievska; Zbynek Novotny; David Tilley | Molybdenum sulfide serves as an effective non-precious metal catalyst for hydrogen evolution, primarily active at edge sites with unsaturated molybdenum sites or terminal disulphides. To improve the activity at low loading density, two molybdenum sulfide clusters, [Mo3S4]4+ and [Mo3S13]2–, were investigated. The Mo3Sx ... | 2024-06-12 | chemRxiv | Catalysis; Electrocatalysis | null | CC BY 4.0 |
Rapid Characterization of Structural and Behavioral Changes of Therapeutic Proteins by Relaxation and Diffusion 1H-SOFAST NMR Experiments | 10.26434/chemrxiv-2024-nj5cc | N.A. | N.A. | Xingjian Xu; Guilherme Dal Poggetto; Mark McCoy; Mikhail Reibarkh; Pablo Trigo Mourino | Biologic drugs have emerged as a rapidly expanding and important modality, offering promising therapeutic solutions by interacting with previously 'undruggable' targets, thus significantly expanding the range of modern pharmaceutical applications. However, the inherent complexity of these drugs also introduces liabilit... | 2024-08-08 | chemRxiv | Analytical Chemistry; Spectroscopy (Anal. Chem.) | null | CC BY NC ND 4.0 |
Poly(2-ethyl-2-oxazoline-co-N-propylethylene imine)s by controlled partial reduction of poly(2-ethyl-2-oxazoline) | 10.26434/chemrxiv.5786853.v1 | N.A. | N.A. | Maria Pfister; Annemarie Ringhand; Corinna Fetsch; Robert Luxenhofer | The partial reduction of poly(2-ethyl-2-oxazoline) was investigated. A series of poly(2-ethyl-2-oxazoline-co-N-propylethylene imine)s were synthesized by direct reduction using lithium aluminum hydride or borane/dimethylsulfide (BH<sub>3</sub>/DMS), respectively. It is shown that the degree of reduction can be readily ... | 2018-01-16 | chemRxiv | Drug delivery systems; Polyelectrolytes - Polymers | null | CC BY NC ND 4.0 |
Aza-Yang Cyclization—Buchner Aromatic Ring Expansion: Collective Synthesis of Cycloheptatriene-containing Azetidine Lactones | 10.26434/chemrxiv-2021-z4w2d | N.A. | N.A. | Manvendra Singh; Bryce Gaskins; Daniel Johnson; Christopher Elles; Zarko Boskovic | We prepared a collection of complex cycloheptatriene-containing azetidine lactones by ap- plying two key photochemical reactions: “aza-Yang” cyclization and Buchner carbene insertion into aromatic rings. While photolysis of phenacyl amines leads to a rapid charge transfer and elimination, we found that a simple protona... | 2021-12-29 | chemRxiv | Organic Chemistry; Organic Synthesis and Reactions; Photochemistry (Org.); Physical Organic Chemistry | null | CC BY NC ND 4.0 |
From Theory to Experiment: Transformer-Based Generation Enables Rapid Discovery of Novel Reactions | 10.26434/chemrxiv-2021-c192z-v2 | N.A. | N.A. | Xinqiao Wang; Chuansheng Yao; Yun Zhang; Jiahui Yu; Haoran Qiao; Chengyun Zhang; Yejian Wu; Renren Bai; Hongliang Duan | Deep learning methods have been proven their potential roles in the chemical field, such as reaction prediction and retrosynthesis analysis. However, the de novo generation of unreported reactions using artificial intelligence technology remains not be completely explored. Inspired by molecular generation, we proposed ... | 2021-08-10 | chemRxiv | Theoretical and Computational Chemistry; Organic Chemistry | null | CC BY NC ND 4.0 |
Development and Application of ReaxFF Methodology for Understanding the Chemical Dynamics of Metal Carbonates in Aqueous Solutions | 10.26434/chemrxiv-2021-v2rcx | 10.1039/D1CP04790F | https://doi.org/10.1039/D1CP04790F | Nabankur Dasgupta; Chen Chen; Adri van Duin | A new ReaxFF reactive force field has been developed for metal carbonate systems including Na+, Ca2+, and Mg2+ cations and the CO32- anion. This force field is fully transferable with previous ReaxFF water and water/electrolyte descriptions. The Me-O-C three-body valence angle parameters and Me-C non-reactive parameter... | 2021-10-21 | chemRxiv | Theoretical and Computational Chemistry; Physical Chemistry; Earth, Space, and Environmental Chemistry; Computational Chemistry and Modeling; Electrochemistry - Mechanisms, Theory & Study; Statistical Mechanics | null | CC BY NC 4.0 |
Distinct RNA N-Demethylation Pathways Catalyzed by Non-Heme Iron ALKBH5 and FTO Enzymes Enable Regulation of Formaldehyde Release Rates | 10.26434/chemrxiv.12816224.v1 | N.A. | N.A. | Joel D.W. Toh; Steven W. M. Crossley; Kevin Bruemmer; Eva J. Ge; Dan He; Diana Iovan; Christopher Chang | <p>Abstract</p><p><br /></p><p>The AlkB family of non-heme-Fe(II)/2-oxoglutarate(2OG)-dependent oxygenases are essential regulators of RNA epigenetics by serving as erasers of one-carbon marks on RNA with release of formaldehyde (FA). Two major human AlkB family members, FTO and ALKBH5, both act as oxidative demethylas... | 2020-08-18 | chemRxiv | Biochemistry; Cell and Molecular Biology; Chemical Biology | null | CC BY NC ND 4.0 |
E Pluribus Unum: Functional Aggregation of Cell-Free Proteins Enables Fungal Ice Nucleation | 10.26434/chemrxiv-2023-63qfl-v2 | 10.1073/pnas.2303243120 | https://doi.org/10.1073/pnas.2303243120 | Ralph Schwidetzky; Ingrid de Almeida Ribeiro; Nadine Bothen ; Anna Backes; Arthur L. DeVries; Mischa Bonn; Janine Frhlich-Nowoisky; Valeria Molinero; Konrad Meister | Biological ice nucleation plays a key role in the survival of cold-adapted organisms. Several species of bacteria, fungi, and insects produce ice nucleators (INs) that enable ice formation at temperatures above -10 oC. Bacteria and fungi produce particularly potent INs that can promote water crystallization above -5 oC... | 2023-09-11 | chemRxiv | Physical Chemistry; Earth, Space, and Environmental Chemistry; Atmospheric Chemistry; Biophysical Chemistry; Self-Assembly | null | CC BY NC ND 4.0 |
Does Tyrosine Protect S. Coelicolor Laccase from Oxidative Degradation? | 10.26434/chemrxiv.12671612.v1 | N.A. | N.A. | Patrycja Kielb; Harry B. Gray; Jay R. Winkler | We have investigated the roles of tyrosine (Tyr) and
tryptophan (Trp) residues in the four-electron reduction of oxygen catalyzed by
<i>Streptomyces coelicolor</i> laccase
(SLAC). During normal enzymatic turnover in laccases, reducing equivalents are
delivered to a type 1 Cu center (Cu<sub>T1</sub>) and then are transf... | 2020-07-20 | chemRxiv | Biocatalysis; Redox Catalysis; Biophysical Chemistry | null | CC BY NC ND 4.0 |
Side Chain Dispersity Matters: Topologically Precise and Discrete Bottlebrush Polymers | 10.26434/chemrxiv-2021-0vjfg | N.A. | N.A. | Nduka Ogbonna; Michael Dearman; Cheng-Ta Cho; Bhuvnesh Bharti; Andrew J. Peters; Jimmy Lawrence | The synthesis of bottlebrush polymers with topologically precise and fully discrete structures is reported. Key features of the synthesis include the combination of scalable synthesis and separation strategies to access discrete macromonomer libraries, followed by their polymerization and further separation into topolo... | 2021-12-16 | chemRxiv | Materials Science; Polymer Science; Polymer brushes; Polymerization (Polymers); Polymerization kinetics; Materials Chemistry | null | CC BY NC ND 4.0 |
Efficient Synthesis of Azido Sugars using Fluorosulfuryl Azide Diazotransfer Reagent | 10.26434/chemrxiv-2021-jdmn0 | N.A. | N.A. | Chantelle J. Capicciotti; Joshua M. Kofsky; Gour C. Daskhan; Matthew S. Macauley | Azide-containing sugars are important tools for the synthesis of biologically relevant 1,2-cis-glycosides and for bioconjugation chemistry. Previous strategies for the installation of a non-participating C2-azido functionality use harsh conditions and long reaction times. Herein, we report the synthesis of azido sugars... | 2021-10-22 | chemRxiv | Organic Chemistry | null | CC BY NC ND 4.0 |
An introduction to digital microfluidic concepts in chemistry using a macroscopic droplet generator | 10.26434/chemrxiv.7450898.v1 | N.A. | N.A. | Clotilde Vié; Jacques Fattaccioli; philippe jacq | <div><div><div><div><div><div><p>This activity introduces digital microfluidics and the usage of aqueous droplets as independent chemical microreactors for reaction kinetics studies. Students build their own droplet generator from common macroscopic glassware and connecting parts, to create trains of millimetric drople... | 2018-12-13 | chemRxiv | Chemical Education - General | null | CC BY NC ND 4.0 |
Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory | 10.26434/chemrxiv.13106813.v1 | 10.1021/acs.jctc.0c01099 | https://doi.org/10.1021/acs.jctc.0c01099 | Onur Çaylak; Björn Baumeier | We present a benchmark study of gas phase geometry optimizations in the excited states of carbon monoxide, acetone, acrolein, and methylenecyclopropene using many-body Green's functions theory within the <i>GW</i> approximation and the Bethe-Salpeter Equation (BSE). We scrutinize the influence of several typical approx... | 2020-10-19 | chemRxiv | Computational Chemistry and Modeling; Theory - Computational | null | CC BY NC ND 4.0 |
A Network Medicine Approach to Investigation and Population-based Validation of Disease Manifestations and Drug Repurposing for COVID-19 | 10.26434/chemrxiv.12579137.v1 | 10.1371/journal.pbio.3000970 | https://doi.org/10.1371/journal.pbio.3000970 | Yadi Zhou; Yuan Hou; Jiayu Shen; Asha Kalianpur; Joe Zein; Daniel A. Culver; Samar Farha; Suzy Comhair; Claudio Fiocchi; Michaela U. Gack; Reena Mehra; Thaddeus S Stappenbeck; Timothy Chan; Charis Eng; Jae U. Jung; Lara Jehi; Serpil Erzurum; Feixiong Cheng | The global Coronavirus Disease 2019 (COVID-19) pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has led to unprecedented social and economic consequences. The risk of morbidity and mortality due to COVID-19 increases dramatically in the presence of co-existing medical conditions while t... | 2020-07-02 | chemRxiv | Biochemistry; Bioinformatics and Computational Biology; Cell and Molecular Biology; Chemical Biology; Drug Discovery and Drug Delivery Systems; Microbiology | null | CC BY NC ND 4.0 |
Real-time label-free imaging of living crystallization-driven self-assembly | 10.26434/chemrxiv-2024-d1gd3-v2 | N.A. | N.A. | Yujie Guo; Tianlai Xia; Vivien Walter; Yujie Xie; Julia Rho; Laihui Xiao; Rachel O'Reilly; Mark Wallace | Living crystallization-driven self-assembly (CDSA) of semicrystalline block copolymers is a powerful method for the bottom-up construction of uniform polymer microstructures with complex hierarchies. Improving our ability to engineer such complex particles demands a better understanding of how to precisely control the ... | 2024-07-10 | chemRxiv | Physical Chemistry; Materials Science; Polymer Science | null | CC BY 4.0 |
In Silico Analysis of Sea Urchin Pigments as Potential Therapeutic Agents Against SARS-CoV-2: Main Protease (Mpro) as a Target. | 10.26434/chemrxiv.12598487.v1 | N.A. | N.A. | Tamara Rubilar; Elena Susana Barbieri; Ayelén Gázquez; Marisa Avaro; Mercedes Vera-Piombo; Agustín Gittardi; Erina Noé Seiler; Jimena Pía Fernandez; Lucas Sepulveda; Florencia Chaar | The SARS-CoV-2 outbreak has spread rapidly and globally generating a new coronavirus disease (COVID-19) since December 2019 that turned into a pandemic. Effective drugs are urgently needed and drug repurposing strategies offer a promising alternative to dramatically shorten the process of traditional de novo developmen... | 2020-07-03 | chemRxiv | Chemoinformatics - Computational Chemistry | null | CC BY NC ND 4.0 |
Functionalized graphene-based biosensors for early detection of subclinical ketosis in dairy cows | 10.26434/chemrxiv-2024-zj1j2 | N.A. | N.A. | Md Azahar Ali; Shannon Chick; Matin Ataei Kachouei; Katharine Knowlton | Precision livestock farming utilizing advanced diagnostic tools including biosensors can play a key role in the management of livestock operations to improve the productivity, health, and well-being of animals. . Detection of ketosis, a metabolic disease that occurs in early lactation dairy cows due to the negative ene... | 2024-07-17 | chemRxiv | Analytical Chemistry; Nanoscience; Agriculture and Food Chemistry; Nanodevices; Nanostructured Materials - Nanoscience; Food | null | CC BY NC 4.0 |
Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach | 10.26434/chemrxiv-2023-53k0m | N.A. | N.A. | Tzu Yu Wang; Simon Neville; Michael Schuurman | The machine learning of potential energy surfaces (PESs) has undergone rapid progress in recent years. The vast majority of this work, however, has been focused on the learning of ground state PESs. To reliably extend machine learning protocols to excited state PESs, the occurrence of seams of conical intersections bet... | 2023-06-20 | chemRxiv | Theoretical and Computational Chemistry; Computational Chemistry and Modeling; Theory - Computational; Machine Learning | null | CC BY NC ND 4.0 |
Temperature and curvature-dependent thermal interface conductance between nanoscale-gold and water from molecular simulation | 10.26434/chemrxiv-2022-30jv2 | N.A. | N.A. | Blake Wilson; Steven Nielsen; Jaona Randrianalisoa; Zhenpeng Qin | Plasmonic gold nanoparticles (AuNPs) can convert laser irradiation into thermal energy and act as nano heaters in avariety of applications. Although the AuNP-water interface is an essential part of the plasmonic heating process,there is a lack of mechanistic understanding of how interface curvature and the heating its... | 2022-01-11 | chemRxiv | Theoretical and Computational Chemistry; Physical Chemistry; Nanoscience; Interfaces; Transport phenomena (Physical Chem.) | null | CC BY 4.0 |
Breaking the Access to Education Barrier: Enhancing HPLC Learning with Virtual Reality Digital Twins | 10.26434/chemrxiv-2023-c28km | N.A. | N.A. | Nazrul Bin Abdullah; Mae Taylor; Ayah Al-Dargazelli; Mireia Benito Montaner; Fatma Kareem; Amy Locks; Zijing Cao; Benjamin Bowles; Sophie Schafhauser; Jean-Charles Sarraf; Tamara Fajinmi; Zaid Muwaffak; Cory Beckwith; Gary N. Parkinson; Zoe Waller; Blanka R. Szulc; Stephen Hilton | This research focuses on an innovative approach to High Performance Liquid Chromatography (HPLC) practical teaching, specifically exploring the application of Virtual Reality (VR) digital twin models to revolutionize undergraduate education. Traditionally, the exposure to HPLC instrumentation for undergraduates has bee... | 2023-08-04 | chemRxiv | Chemical Engineering and Industrial Chemistry; Chemical Education; Chemical Education - General; Industrial Manufacturing; Pharmaceutical Industry | null | CC BY NC ND 4.0 |
Effect of buffers and pH in antenna sensitized Eu(III) luminescence | 10.26434/chemrxiv-2022-71mvq | N.A. | N.A. | Lea Gundorff Nielsen; Thomas Just Sørensen | The photophysics of a europium(III) complex of 1,4,7,10-tetraazacycododecane-1,4,7-triacetic acid-10-(2-methylene)-1-azathioxanthone is investigated in three buffer systems and at three pH values. The buffers—phosphate buffered saline (PBS), HEPES, and universal buffer—had no effect on the europium luminescence, but a ... | 2022-11-16 | chemRxiv | Physical Chemistry; Inorganic Chemistry; Lanthanides and Actinides; Spectroscopy (Inorg.); Spectroscopy (Physical Chem.) | null | CC BY NC ND 4.0 |
Experimental and computational studies of the production of 1,3-butadiene from 2,3-butanediol using SiO2-supported H3PO4 derivatives | 10.26434/chemrxiv-2023-fd9kr | N.A. | N.A. | Juan Vicente Alegre Requena; Glenn R. Hafenstine; Xiangchen Huo; Yanfei Guan; Jim Stunkel; Frederick G. Baddour; Kinga A. Unocic; Bruno C. Klein; Ryan E. Davis; Robert S. Paton; Derek R. Vardon; Seonah Kim | Silica-supported phosphoric acid and metal phosphate catalyzed 1,3-butadiene (BDE) production from 2,3-butanediol (2,3-BDO) was studied using experimental and computational techniques. The catalyst was initially tested in a continuous flow reactor using commercially available 2,3-BDO, leading to maximum BDE yields of 6... | 2023-01-04 | chemRxiv | Theoretical and Computational Chemistry; Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Computational Chemistry and Modeling; Heterogeneous Catalysis | null | CC BY NC ND 4.0 |
Phase Separation and Gelation in Solutions and Blends of Hetero-Associative Polymers | 10.26434/chemrxiv-2023-1hz22 | 10.1021/acs.macromol.3c00854 | https://doi.org/10.1021/acs.macromol.3c00854 | Scott Danielsen; Alexander Semenov; Michael Rubinstein | An equilibrium statistical mechanical theory for the formation of reversible networks in two-component solutions of associative polymers is presented to account for the phase behavior due to hydrogen bonding, metal–ligand, electrostatic, or other pairwise heterotypic associative interactions. We derive explicit analyti... | 2023-05-03 | chemRxiv | Materials Science; Polymer Science | null | CC BY NC ND 4.0 |
A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT | 10.26434/chemrxiv.11743071.v1 | 10.1021/acs.jpcc.0c00762 | https://doi.org/10.1021/acs.jpcc.0c00762 | Jacek Dziedzic; Arihant Bhandari; Lucian Anton; Chao Peng; James Womack; marjan famili; Denis Kramer; Chris-Kriton Skylaris | We present the implementation of a hybrid continuum-atomistic model for including the effects of surrounding electrolyte in large-scale density functional theory (DFT) calculations within the ONETEP linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The mod... | 2020-01-29 | chemRxiv | Theory - Computational | null | CC BY NC ND 4.0 |
Chiral Counteranion-Controlled Chemoselectivity in Gold-Catalysed Hydroamination/Enantioselective Formal 1,3-Allylic Alcohol Isomerisation of -Amino-1,4-enynols | 10.26434/chemrxiv-2022-n5sm7 | N.A. | N.A. | Lorenzo Carli; Anyawan Tapdara; Jianwen Jin; Yichao Zhao; Philip Wai Hong Chan | A synthetic method for the preparation of 1,8-dihydroindeno[2,1-b]pyrroles and pyrrol-2-yl methanols in an enantioselective manner that relies on the chiral gold(I)-catalysed reactions of -amino-1,4-enynols is described. A divergence in product selectivity was achieved by exploiting the electrostatic interactions betw... | 2022-11-14 | chemRxiv | Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Homogeneous Catalysis | null | CC BY NC ND 4.0 |
Efficient Co-Harvesting of Solar Energy and Low-Grade Heat by Molecular Photoswitches for High Energy Density, Long-Term Stable Solar Thermal Battery | 10.26434/chemrxiv.9730694.v1 | N.A. | N.A. | Zhao-Yang Zhang; Tao LI | Solar
energy and ambient heat are two inexhaustible energy sources for addressing the
global challenge of energy and sustainability. Solar thermal battery based on molecular
switches that can store solar energy and release it as heat has recently attracted
great interest, but its development is severely limited by both... | 2019-08-27 | chemRxiv | Fuel Cells | null | CC BY NC ND 4.0 |
InFrag: Using Attribution-based Explainability to Guide Deep Molecular Optimization | 10.26434/chemrxiv-2021-qtq8d | N.A. | N.A. | Pierre Wüthrich; Jun Jin Choong; Shinya Yuki | The recently proposed Genetic expert guided learning (GEGL) framework has demonstrated impressive performances on several \textit{de novo} molecular design tasks. Despite the displayed state-of-the art results, the proposed system relies on an expert-designed Genetic expert. Although hand-crafted experts allow to navig... | 2021-09-13 | chemRxiv | Theoretical and Computational Chemistry; Computational Chemistry and Modeling; Machine Learning; Artificial Intelligence | null | CC BY NC ND 4.0 |
Combined Gas Electron Diffraction and Mass Spectrometric Experimental Setup at Bielefeld University | 10.26434/chemrxiv.12236942.v1 | N.A. | N.A. | Yury Vishnevskiy; Sebastian Blomeyer; Christian G. Reuter; Oleg A. Pimenov; Sergey A. Shlykov | We have designed and constructed a combined experimental setup for synchronous measurements of electron diffraction patterns and mass-spectra of gas samples. Test measurements have been performed for acetic acid at two temperatures, 296 and 457 K, respectively. Electron diffraction data have been analysed taking into a... | 2020-05-06 | chemRxiv | Spectroscopy (Physical Chem.); Structure | null | CC BY NC ND 4.0 |
Current Vortices in Aromatic Carbon Molecules | 10.26434/chemrxiv.8251076.v1 | 10.1103/PhysRevB.102.075405 | https://doi.org/10.1103/PhysRevB.102.075405 | Thomas Stegmann; John A. Franco-Villafañe; Yenni P. Ortiz; Michael Deffner; Carmen Herrmann; Ulrich Kuhl; Fabrice Mortessagne; Francois Leyvraz; Thomas H. Seligman | <div><div><div><p>The local current flow through three small aromatic carbon molecules, namely benzene, naphthalene and anthracene, is studied. Applying density functional theory and the non-equilibrium Green’s function method for transport, we demonstrate that pronounced current vortices exist at certain electron ener... | 2019-06-12 | chemRxiv | Nanodevices; Nanostructured Materials - Nanoscience; Computational Chemistry and Modeling; Quantum Mechanics; Transport phenomena (Physical Chem.) | null | CC BY NC ND 4.0 |
MOFganic Chemistry: Challenges and Opportunities for Metal-Organic Frameworks in Synthetic Organic Chemistry | 10.26434/chemrxiv-2023-w67kp | N.A. | N.A. | Bayu Ahmad; Kaitlyn Keasler; Emily Stacy; Sijing Meng; Thomas Hicks; Phillip Milner | Metal-organic frameworks (MOFs) are porous, crystalline solids constructed from organic linkers and inorganic nodes that have been widely studied for applications in gas storage, chemical separations, and drug delivery. Owing to their highly modular structures and tunable pore environments, we propose that MOFs have si... | 2023-03-30 | chemRxiv | Organic Chemistry; Materials Science | null | CC BY NC ND 4.0 |
Organic Photovoltaic Behaviour with Centimeter-long Lateral Junctions | 10.26434/chemrxiv.14345318.v1 | N.A. | N.A. | Jaseela Palassery Ithikkal; Adrien Girault; Mitsuru Kikuchi; Yusuke Yabara; Seiichiro Izawa; Masahiro Hiramoto | In the field of organic solar cells, lateral junction is a new concept. Moreover, the photovoltaic behavior is firstly observed for surprising long organic lateral junctions reaching 1.8 cm and the new operation mechanism dominated by trap-assisted recombination is proposed. <div><br /></div> | 2021-04-01 | chemRxiv | Thin Films | null | CC BY NC ND 4.0 |
A Bio-inspired Dendritic MoOx Electrocatalyst for Efficient Electrochemical Nitrate Reduction to Ammonia | 10.26434/chemrxiv-2024-4gxn8 | 10.1002/aenm.202402294 | https://doi.org/10.1002/aenm.202402294 | Yuan-Zi Xu; Daniel Abbott; Robin Dürr; Tran Ngoc Huan; Victor Mougel | Drawing inspiration from the nitrate reductase enzymes, which catalyze nitrate to nitrite in nature, here we introduce a bio-inspired, reduced molybdenum oxide (MoOx) shell that is grown on top of a dendritic nickel foam core (NiNF). The resulting MoOx/NiNF material is prepared via a facile, two-step electrodeposition ... | 2024-05-29 | chemRxiv | Catalysis; Electrocatalysis; Materials Chemistry | null | CC BY NC ND 4.0 |
Machine Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes | 10.26434/chemrxiv-2023-97rmb | N.A. | N.A. | Patrick W. V. Butler; Roohollah Hafizi; Graeme Day | A primary challenge in organic molecular crystal structure prediction (CSP) is accurately ranking the energies of potential structures. While high-level solid-state density functional theory (DFT) methods allow for mostly reliable discrimination of the low energy structures, their high computational cost is problematic... | 2023-10-27 | chemRxiv | Theoretical and Computational Chemistry; Computational Chemistry and Modeling; Machine Learning; Materials Chemistry | null | CC BY 4.0 |
Engineering transient dynamics of artificial cells by stochastic distribution of enzymes | 10.26434/chemrxiv-2021-02c1d | N.A. | N.A. | Jan C. van Hest; Shidong Song; Alexander Mason; Richard Post; Marco de Corato; Rafael Mestre; Amy Yewdall; Shoupeng Cao; Remco van der Hofstad; Samuel Sanchez; Loai Abdelmohsen | Random fluctuations are inherent to all complex molecular systems. Although nature has evolved mechanisms to control stochastic events to achieve the desired biological output, reproducing this in synthetic systems represents a significant challenge. Here we present an artificial platform that enables us to exploit sto... | 2021-08-25 | chemRxiv | Nanoscience; Nanostructured Materials - Nanoscience | null | CC BY NC ND 4.0 |
Efficient automatic construction of atom-economical QM regions with point-charge variation analysis | 10.26434/chemrxiv-2023-4p00l-v2 | 10.1039/D3CP01263H | https://doi.org/10.1039/D3CP01263H | Felix Brandt; Christoph Jacob | The setup of QM/MM calculations is not trivial since many decisions have to be made by the simulation scientist to achieve reasonable and consistent results. The main challenge to be tackled is the construction of the QM region to make sure to take into account all important parts of the adjacent environment and exclud... | 2023-04-24 | chemRxiv | Theoretical and Computational Chemistry; Theory - Computational | null | CC BY 4.0 |
Real-time Voltammetric Anion Sensing Under Flow | 10.26434/chemrxiv-2021-2nqwc | 10.1002/chem.202103249 | https://dx.doi.org/10.1002/chem.202103249 | Sophie C. Patrick; Robert Hein; Mohamed Sharafeldin; Xiaoxiong Li; Paul D. Beer; Jason J. Davis | The development of real-life applicable ion sensors, in particular those capable of repeat use and long-term monitoring, remains a formidable challenge. Herein, we demonstrate, in a proof-of-concept, the real-time voltammetric sensing of anions under continuous flow at electroactive anion receptive halogen bonding (XB)... | 2021-08-30 | chemRxiv | Inorganic Chemistry; Analytical Chemistry; Electrochemical Analysis; Sensors; Supramolecular Chemistry (Inorg.) | null | CC BY NC ND 4.0 |
Expedient Synthesis of a Library of Heparan Sulfate Like “Head to Tail” Linked Multimers for Structure and Activity Relationship Studies | 10.26434/chemrxiv-2022-m03tb-v2 | N.A. | N.A. | Jicheng Zhang; Li Liang; Weizhun Yang; Sherif Ramadan; Kedar Baryal; Chang-xin Huo; Jamie Bernard; Jian Liu; Linda Hsieh-wilson; Fuming Zhang; Robert Linhardt; Xuefei Huang | Heparan sulfate (HS) plays significant roles in various biological processes such as inflammation, cell proliferation, and bacterial and viral infection. The inherent complexity of naturally existing HS has severely hindered the thorough understanding of the relationship between their diverse structures and biological ... | 2022-07-01 | chemRxiv | Organic Chemistry | null | CC BY NC ND 4.0 |
Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective | 10.26434/chemrxiv.11446224.v1 | N.A. | N.A. | Ishita Bhattacharjee; Debashree Ghosh; Ankan Paul | The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</su... | 2019-12-26 | chemRxiv | Theory - Computational | null | CC BY NC 4.0 |
Evaluation of an Internal Standard for Qualitative DART-MS Analysis of Seized Drugs | 10.26434/chemrxiv-2021-5q4mb | 10.1016/j.forc.2021.100392 | https://dx.doi.org/10.1016/j.forc.2021.100392 | Edward Sisco; Amber Burns; Elizabeth Schneider; Ikenna Ikpeama | Rapid and accurate screening tools for seized drug analysis continue to be needed due to the complexities associated with the emerging drug landscape. Direct analysis in real-time mass spectrometry (DART-MS) is one technique that has been used for this purpose and is seeing increased implementation due to its ability t... | 2021-07-26 | chemRxiv | Analytical Chemistry; Mass Spectrometry | null | CC BY NC ND 4.0 |
Machine Learning of Atomic Dynamics and Statistical Surface Identities in Gold Nanoparticles | 10.26434/chemrxiv-2022-7wfm9-v2 | N.A. | N.A. | Daniele Rapetti; Massimo Delle Piane; Matteo Cioni; Daniela Polino; Riccardo Ferrando; Giovanni M. Pavan | It is known that metal nanoparticles (NPs) may be dynamic and atoms may move within them even at fairly low temperatures. Characterizing such complex dynamics is key for understanding NPs’ properties in realistic regimes, but detailed information on, e.g., the stability, survival, and interconversion rates of the atomi... | 2022-11-04 | chemRxiv | Theoretical and Computational Chemistry; Physical Chemistry; Materials Science; Computational Chemistry and Modeling; Machine Learning; Statistical Mechanics | null | CC BY 4.0 |
ColorLab: Visualizing Color from Absorbance Spectra | 10.26434/chemrxiv-2022-g5v90 | N.A. | N.A. | Spencer M. Yeager; Michael A. Anderson; Priscilla Babiak; Bryon W. Larson; Erin L. Ratcliff | We present here the first public release of ColorLab, a Python-based program that can convert absorbance spectra into color images. It was designed for use with organic photovoltaic (OPV) materials and blends, which represent a myriad of colors based on molecular design and material blending that can exhibit persistent... | 2022-06-08 | chemRxiv | Materials Science | null | CC BY NC 4.0 |
In Silico Study on Spice-Derived Antiviral Phytochemicals Against SARS-CoV-2 TMPRSS2 Target | 10.26434/chemrxiv.12753539.v1 | N.A. | N.A. | Pradeep Kumar Yadav; Amit Jaiswal; Rajiv Kumar Singh | We predicted the structure of TMPRSS2 (transmembrane protease serine 2), a host protein that truncates spike protein of SARS-CoV-2. Then we docked 18 anti-viral compounds found in Indian spices against the catalytic domain of TMPRSS2. We then performed rigorous molecular simulation dynamics simulation to screen t... | 2020-08-04 | chemRxiv | Bioinformatics and Computational Biology; Biophysics; Drug Discovery and Drug Delivery Systems; Computational Chemistry and Modeling | null | CC BY NC ND 4.0 |
eFluorination using cheap and readily available tetrafluoroborate salts | 10.26434/chemrxiv-2022-b1v2c | N.A. | N.A. | Kevin Lam; Matthew Leech; Dmitrii Nagornii; Jamie Walsh; Cyrille Kiaku; Darren Poole; Joseph Mason; Iain Goodall; Perry Devo | A new practical electrochemical method for the rapid, safe, and mild synthesis of tertiary hindered alkyl fluorides from easily accessed carboxylic acids has been developed without the need for hydrofluoric acid derivatives or non-glass reactors. In this anodic fluorination, collidinium tetrafluoroborate (Coll·HBF4) is... | 2022-11-25 | chemRxiv | Organic Chemistry; Organic Compounds and Functional Groups; Organic Synthesis and Reactions | null | CC BY NC ND 4.0 |
α-Methylene-β-Lactone Probe for Measuring Live-Cell Reactions of Small Molecules | 10.26434/chemrxiv.12078582.v2 | N.A. | N.A. | Lei Wang; Louis Riel; Bekim Bajrami; Bin Deng; Amy Howell; Xudong Yao | The novel use of the α-methylene-β-lactone (MeLac) moiety as a warhead of multiple electrophilic sites is reported. In this study, we demonstrate that a MeLac-alkyne is a competent covalent probe and reacts with diverse proteins in live cells. Proteomics analysis of affinity-enriched samples identifies probe-reacted pr... | 2020-04-13 | chemRxiv | Bioorganic Chemistry; Organic Synthesis and Reactions; Mass Spectrometry; Separation Science; Bioinformatics and Computational Biology; Chemical Biology; Drug Discovery and Drug Delivery Systems | null | CC BY NC ND 4.0 |
Contact resistance of carbon-Li𝑥(Ni,Mn,Co)O2 interfaces | 10.26434/chemrxiv-2022-1m2wh | 10.1002/aenm.202201114 | https://doi.org/10.1002/aenm.202201114 | Jimmy Jiahong Kuo; Stephen Dongmin Kang; William C. Chueh | Electronic resistance in lithium-ion battery positive electrodes is typically attributed to the bulk resistance of the active material and the network resistance of the carbon additive. Expected overpotentials from these bulk components are minimal relative to that from charge-transfer resistance. However, literature r... | 2022-04-19 | chemRxiv | Physical Chemistry; Materials Science; Energy; Energy Storage; Electrochemistry - Mechanisms, Theory & Study; Transport phenomena (Physical Chem.) | null | CC BY NC 4.0 |
Asymmetric Polymerization-Induced Crystallization-Driven Self-Assembly of Helical, Rod-Coil Poly(Aryl Isocyanide) Block Copolymers | 10.26434/chemrxiv-2022-qvrsd | 10.1021/jacs.2c13354 | https://doi.org/10.1021/jacs.2c13354 | Randall Scanga; Ali Shahrokhinia; Jake Borges; Michael Ross; James Reuther | The helical motif is ubiquitous in naturally occurring chemical systems where it confers numerous useful and distinct material properties. Accordingly, a great many synthetic materials have been produced in efforts to mimic biological systems. As an inherently chiral structural feature, the helix provides a modular p... | 2023-10-05 | chemRxiv | Polymer Science; Nanoscience; Organic Polymers; Polymerization (Polymers); Nanofabrication; Materials Chemistry | null | CC BY NC ND 4.0 |
Unravelling Irreversible Adsorbate Thermodynamics through Adsorption Assisted Desorption | 10.26434/chemrxiv-2023-5kzdk-v2 | N.A. | N.A. | Omar Abdelrahman; Ajibola Lawal | Strongly bound surface species like alkylamines adsorbed on the Brønsted acid site of aluminosilicate zeolites exhibit negligible rates of molecular desorption, preventing them from achieving an equilibrated state on experimentally relevant timescales that limit the measurement of their adsorption thermodynamics. Throu... | 2023-08-22 | chemRxiv | Catalysis; Materials Chemistry | null | CC BY NC ND 4.0 |
tert-Butyl as a Functional Group: Non-Directed Catalytic Hydroxylation of Sterically Congested Primary C−H Bonds | 10.26434/chemrxiv-2024-0cprf | N.A. | N.A. | Siu-Chung Chan; Andrea Palone; Massimo Bietti; Miquel costas | The tert-butyl group is a common aliphatic motif extensively employed to implement steric congestion and conformational rigidity in organic and organometallic molecules. Because of the combination of a high bond dissociation energy (~ 100 kcal mol-1) and limited accessibility, in the absence of directing groups, neithe... | 2024-01-17 | chemRxiv | Organic Chemistry; Organic Synthesis and Reactions | null | CC BY NC 4.0 |
BF3.Et2O Promoted Electrophilic Sulfinylation and Spirocyclization of Biaryl Ynones: Access to SOAr-Containing Spiro[5.5]trienones | 10.26434/chemrxiv-2023-fcw92 | N.A. | N.A. | Barnali Roy; Puspendu Kuila; Sangam Jha; Debayan Sarkar | A simple sulfinylated cascade transformation has remained largely underexplored. Herein, we disclose a detail and unified strategy of BF3.Et2O promoted cascade addition/dearomatization spiro-cyclization of biaryl ynones with aryl sulfinic acid. This approach provides a wide variety of functionalized spirotrienones in m... | 2023-03-06 | chemRxiv | Organic Chemistry; Organic Synthesis and Reactions; Process Chemistry | null | CC BY NC ND 4.0 |
The Energetics of Electron Transfer in Redox-DNA Layers Mimics that of Redox Proteins | 10.26434/chemrxiv-2024-k51xn | N.A. | N.A. | Zhiyong Zheng; Simon Grall; Soo Hyeon Kim; Arnaud Chovin; Nicolas Clément; Christophe Demaille | Redox-DNA layers have recently demonstrated unique properties, such as reorganization energy of electron transfer that can be tuned with DNA length or hybridization, and completely suppressed under nanoconfinement. These dis-coveries, attributed to the changes in the solvation of the redox marker and/or fast chain dyna... | 2024-09-05 | chemRxiv | Analytical Chemistry | null | CC BY NC ND 4.0 |
Block chemistry for accurate modeling of epoxy resins | 10.26434/chemrxiv-2022-d5cwr | 10.1021/acs.jpcb.3c04724 | https://doi.org/10.1021/acs.jpcb.3c04724 | Mattia Livraghi; Sampanna Pahi; Piotr Nowakowski; David M. Smith; Christian R. Wick; Ana-Sunčana Smith | Accurate molecular modelling of the physical and chemical behavior of highly cross-linked epoxy resins at the atomistic scale is important for the design of new property-optimized materials. However, a systematic approach to parametrizing and characterizing these systems in molecular dynamics is missing. We, therefore,... | 2022-09-14 | chemRxiv | Theoretical and Computational Chemistry; Polymer Science; Polymerization (Polymers); Computational Chemistry and Modeling; Materials Chemistry | null | CC BY 4.0 |
Quantum vs Thermal Effects in Formic Acid Adsorption on (101) TiO2 Anatase Surfaces | 10.26434/chemrxiv.7797719.v2 | N.A. | N.A. | gloria tabacchi; Ettore Fois; Marco Fabbiani; Lorenzo Mino; Gianmario Martra | <p>Carboxylic acids adsorption on
anatase TiO<sub>2</sub> is a key process in circular economy and
sustainability. Yet, in spite of several decades of investigations, its
intimate working mechanisms still remain elusive. In particular, the behavior
of the acid proton and its localization – either on the molecule or on ... | 2019-04-10 | chemRxiv | Theory - Computational; Interfaces; Quantum Mechanics; Spectroscopy (Physical Chem.); Surface | null | CC BY NC ND 4.0 |
Photosensitization Enables Pauson-Khand-type Reactions with Nitrenes | 10.26434/chemrxiv-2023-jj6ln | N.A. | N.A. | Fang Li; W. Felix Zhu; Claire Empel; Oleksandr Datsenko; Adarsh Kumar; Yameng Xu; Johanna H. M. Ehrler; Iuliana Atodiresei; Stefan Knapp; Pavel K. Mykhailiuk; Ewgenij Proschak; Rene M. Koenigs | The Pauson-Khand reaction was invented in 1971, and is one of the most common pericyclic reactions in chemistry featuring the reaction of two unsaturated bonds and carbon monoxide. Even 50 years after its discovery, it remains limited to carbon monoxide as a C1 building block. Herein we report pericyclic reactions with... | 2023-10-31 | chemRxiv | Organic Chemistry; Catalysis; Organic Synthesis and Reactions; Photochemistry (Org.) | null | CC BY NC ND 4.0 |
Nonacethrene Unchained: A Cascade to Chiral Contorted Conjugated Hydrocarbon with Two sp3-Defects | 10.26434/chemrxiv-2022-p6kp9 | 10.1021/jacsau.2c00190 | https://doi.org/10.1021/jacsau.2c00190 | Daniel Čavlović; Daniel Häussinger; Olivier Blacque; Prince Ravat; Michal Juríček | A dihydro precursor of helical diradicaloid nonacethrene undergoes a reaction cascade triggered by an oxidant to a chiral contorted polycyclic aromatic hydrocarbon named hypercethrene. In this ten-electron-oxidation process, four σ bonds, one π bond, and three six-membered rings are formed in a reaction sequence of up ... | 2022-03-17 | chemRxiv | Organic Chemistry; Organic Synthesis and Reactions; Physical Organic Chemistry; Stereochemistry | null | CC BY NC ND 4.0 |
AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations | 10.26434/chemrxiv-2023-4cbwb-v2 | N.A. | N.A. | Mark A. Hix; Alice R. Walker | The growth of machine learning as a predictive tool in biochemical research has led to an increased need for large-scale datasets. Certain research questions benefit from molecular dynamics simulations to observe the motions and conformations of molecules over time, however contemporary methods rely on forcefields whic... | 2023-07-14 | chemRxiv | Theoretical and Computational Chemistry; Computational Chemistry and Modeling; Chemoinformatics - Computational Chemistry | null | CC BY NC ND 4.0 |
Finding non-fluorinated alternatives to fluorinated gases used as refrigerants | 10.26434/chemrxiv-2024-kkjwj | N.A. | N.A. | Juliane Glüge; Katharina Breuer; Armin Hafner; Christian Vering; Dirk Müller; Ian T. Cousins; Rainer Lohmann; Gretta Goldenman; Martin Scheringer | Hydrofluorocarbons (HFCs) and so-called hydrofluoroolefins (HFOs) are used as refrigerants in air conditioning, refrigeration, chillers, heat pumps and devices for dehumidification and drying. However, many HFCs, including R-134a and R-125, have a high global warming potential and some of the HFCs and HFOs degrade atmo... | 2024-07-24 | chemRxiv | Earth, Space, and Environmental Chemistry; Chemical Engineering and Industrial Chemistry; Environmental Science | null | CC BY NC ND 4.0 |
Kinetics-Constrained Neural Ordinary Differential Equations: Artificial Neural Network Models tailored for Small Data to boost Kinetic Model Development | 10.26434/chemrxiv-2023-x39xt | N.A. | N.A. | Aleksandr Fedorov; Anna Perechodjuk; David Linke | Artificial neural networks (ANNs) are powerful tools for solving a wide range of tasks in fundamental and applied science. However, training and building reliable ANN models requires a lot of data which so far hinders their wider application in kinetic modelling where typically only small (experimental) datasets are av... | 2023-05-15 | chemRxiv | Theoretical and Computational Chemistry; Catalysis; Chemical Engineering and Industrial Chemistry; Machine Learning; Reaction Engineering; Heterogeneous Catalysis | null | CC BY 4.0 |
The Source of Proton in the Noyori−Ikariya Reaction | 10.26434/chemrxiv-2022-dbc0n | N.A. | N.A. | Nikolay V. Tkachenko; Pavel Rublev; Pavel A. Dub | The study of the mechanism of the Noyori‒Ikariya asymmetric transfer hydrogenation of ketones spans nearly three decades of investigations. Whereas the early part of the catalytic cycle being the hydride transfer is now well-understood, the late part being the proton transfer is still ambiguous. Specifically, the sourc... | 2022-07-22 | chemRxiv | Theoretical and Computational Chemistry; Catalysis; Computational Chemistry and Modeling; Homogeneous Catalysis | null | CC BY NC ND 4.0 |
Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations | 10.26434/chemrxiv.7976474.v4 | 10.1021/acs.jctc.9b00387 | https://doi.org/10.1021/acs.jctc.9b00387 | Xianghai Sheng; Lee Thompson; Hrant Hratchian | This work evaluates the quality of exchange coupling constant and spin crossover gap calculations using density functional theory corrected by the Approximate Projection model. Results show that improvements using the Approximate Projection model range from modest to significant. This study demonstrates that, at least ... | 2019-11-27 | chemRxiv | Theory - Computational; Transition Metal Complexes (Organomet.) | null | CC BY 4.0 |
End of preview. Expand in Data Studio
README.md exists but content is empty.
- Downloads last month
- 51