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2025
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Category: Organic Chemistry
,
Working Paper
, Title:

Photo-DAC: Ambient temperature direct air capture light-driven by a photobase

, Authors: Jeffrey Einkauf, Diāna Stamberga, Nabarupa Bhattacharjee, Ying-Zhong Ma, Bryantsev Vyacheslav, Radu Custelcean
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-w461z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implementation of quantum-classical mapping approaches for nonadiabatic molecular dynamics in the PySurf package

, Authors: David Picconi, Maximilian F. S. J. Menger, Elisa Palacino-González, Edison X. Salazar, Shirin Faraji
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-zzs7t
 
Category: Energy
,
Working Paper
, Title:

Molecular Engineering-Regulated Donor-Acceptor 1D Covalent Organic Framework with Bipolar Redox-Active Centers for High-Performance Organic Li-ion Battery Cathodes

, Authors: Changyu Weng, Hongmei Yuan, Lungang Chen, Xinghua Zhang, Qi Zhang, Longlong Ma, Jianguo Liu
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-h6vrc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-based identification of the first non-covalent thioredoxin reductase inhibitor with proven ADMET suitability

, Authors: Lamanna Giuseppe, Augello Giuseppa, Luisa Ronga, Tesauro Diego, Silvestri Ilaria, Azzolina Antonina, Melchiorre Cervello, Giuseppe Felice Mangiatordi, Saviano Michele
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-xfc4d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In-situ Dynamic Imaging of Magnetosome Biomineralization in A Living Bacterium

, Authors: Jiandong Feng, Qin Juan, Yibo Yang, Zengrong Zhou, Pinlong Zhao, Shiyang Lyu, Wenjing Duan, Hongzhen Bai, Jinhua Li
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-pdgks
 
Category: Materials Chemistry
,
Working Paper
, Title:

Investigating the beneficial effects of a WO3 seed layer on the mechanical and photoelectrochemical stability of WO3 | BiVO4 | NiFeOOH photoanodes under operational conditions

, Authors: George Creasey, Andreas Kafizas, Anna Hankin
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-bz3nw
 
Category: Catalysis
,
Working Paper
, Title:

Strain-Release-/Aromaticity-Driven Radical Generation and SO2-Capture Enables Acrylamides Bisfunctionalization via Photoredox Catalysis: Synthesis of S(VI) Functionalized Oxindoles

, Authors: Abhaykumar Vishwakarma, Tonish Kumar Sahu, Shanti Gopal Patra, Chhanda Paul, Tabrez Khan
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-npk7d
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Closed-Form Solutions for Control of Calcium Carbonate Precipitation

, Authors: Behzad Heydaryan Manesh, Naim Bajcinca, Mohammad Al Khatib, Maryam Babazadeh, Kai Sundmacher
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-hg5dt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Deoxygenative Silylation of Alcohols

, Authors: Piret Villo, Malin Lill, Ziwei Fan, Kevin Breitwieser, Jai White, Sergio Pérez Morente, Mårten Ahlquist, Helena Lundberg
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-f4fvm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polyglycerol-based Lipids: A Next-Generation Alternative to PEG in Lipid Nanoparticles for Advanced Drug Delivery Systems

, Authors: Yara Ensminger, Rashmi Rashmi, Michael Karimov, Gideon Nölte, Ann-Cathrin Schmitt, David Diaz-Oviedo, Johannes Koebberling, Rainer Haag
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-2jf8r
 
Category: Catalysis
,
Review
, Title:

Innovative Development and Characterization of Al2O3, CuO, and Cr2O3 Nanoparticles for Advanced Protective Paint Coating

, Authors: GANESH SANJAY KHAIRNAR
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1gnb2-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Disintegration of water nanodroplet in oil: Impact of amphiphile self-assembly, surface heterogeneity, and protrusions

, Authors: Nitesh Kumar
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2024-4tfz1-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Concentration Driven Ring Expansion Metathesis Polymerization via Tunable Ring Transfer Processes

, Authors: Meredith Pomfret, Nicholas Serck, Lucy Miller, Matthew Golder
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2024-3b53q-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-performance quantitative exposomics covering up to >230 toxicants and key biomarkers

, Authors: Yunyun Gu, Max Lennart Feuerstein, Caroline Helen Johnson, Benedikt Warth
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-sb0nl
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-Density Self-Assembled Monolayers of NHCs on Au(111) – Observation of Normal and Mesoionic Bonding Modes

, Authors: Michael Furlan, Patrick Melix, Mark D. Aloisio, Robert Jahn, Alastair McLean, Ralf Tonner-Zech, Cathleen M. Crudden
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1gtsz
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Conditions that Promote Alkane Binding: Crystallization of a Cationic Manganese(I) Pentane σ-Complex from Solution

, Authors: Malte Sellin, James Watson, Graham Ball, Leslie Field, Julia Fischer, Ingo Krossing
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-ffpdw
 
Category: Materials Chemistry
,
Working Paper
, Title:

A data-driven methodology on deterministic linear models and probabilistic machine learning for material development

, Authors: Hannu Rummukainen, Tuomo Hjelt, Mikko Mäkelä
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-vw153
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Insights into the Binding Mechanism of L6I with Keap1 Kelch Domain (5FNU): A Molecular Docking Approach

, Authors: Swaroop Kumar . P
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-lhx43
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design of a LED Rapid Injection NMR System for Structure Elucidation and Kinetic Analyses

, Authors: Danniel Arriaga, Ravinder Kaur, Andy Thomas
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-pttkn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Design of a Gas Rapid Injection NMR System for Structure Elucidations and Kinetic Analyses

, Authors: Lupita Aguirre, Jeanette Piña, Raquel Gonzalez, Andy Thomas
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-q5q5z
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

X-ray Spectroscopy of CeBr6(2-) and Comparisons to the Corresponding Chloride and Fluoride Complexes

, Authors: Patrick Smith, Dumitru-Claudiu Sergentu, Jacob Branson, Appie Peterson, Dominic Russo, Corwin Booth, Jochen Autschbach, Stefan Minasian
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-3rn19
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Probing the Mechanism of Selective Phosphate Adsorption from Wastewater using Aqueous and Synchrotron X-ray Characterization

, Authors: Neha Sharma, Edward Apraku, Hannah Holmes, Meili Gong, Diego Bustamante, Johanna Weker, Sharon Bone, William Tarpeh
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-lg870
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sculpting the Pores of a Metal–Organic Framework using Encapsulated Polyoxometalates for Enhanced Xe/Kr Separation

, Authors: Qianhui Wang, Jingyi Sui, Kenji Mochida, Zhiwei Wang, Filip Formalik, Randall Q. Snurr, Joseph T. Hupp
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-spppr
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and properties of PEDOT derivatives bearing an oligosiloxane moiety at the sidechain with a remarkably high electric conductivity by nickel-catalyzed cross-coupling polymerization

, Authors: Kota Nakano, Nagi Omae, Aika Kuwayama, Kentaro Okano, Masaki Horie, Masahiro Funahashi, Atsunori Mori
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-9cxnp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Enantioselective Reductions of 2H-Azirines

, Authors: Yinuo Zheng, Elvis Wang Hei Ng, Yongjie Shi, Antonio Rizzo, Pauline Chiu
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-01d4z
 
Category: Materials Science
,
Working Paper
, Title:

Volumetric Additive Manufacturing of Composites via Hydrogel Infusion

, Authors: Yiming Ji, Enze Su, Daryl Yee
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1twqq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Four new bright members of the ZinPyr zinc fluorescence sensor family for live cell imaging

, Authors: Marisa Franziska Jakobs, Max Carlsson, Simon Wittmann, Jörg Fahrer, Sabine Becker
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-tm6vj
 
Category: Catalysis
,
Working Paper
, Title:

A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis

, Authors: Sudip Das, Umberto Raucci, Enrico Trizio, Peilin Kang, Rui Neves, Maria Ramos, Michele Parrinello
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-dqb0g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mapping the Structure-Function Landscape of Semiconducting Polymers

, Authors: Hesam Makki, Colm Burke, Christian B. Nielsen, Alessandro Troisi
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-95vnl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Trainable Data Embeddings Enable Multi-Fidelity Learning

, Authors: Rick Oerder, Gerrit Schmieden, Jan Hamaekers
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-vx7nx
 
Category: Energy
,
Working Paper
, Title:

Integrating Flow Field Geometries within Porous Electrode Architectures for Enhanced Flow Battery Performance

, Authors: Baichen Liu, Rémy Richard Jacquemond, Vanesa Muñoz-Perales, Simona Buzzi, Johan Hjelm, Antoni Forner-Cuenca
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-rm9rb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Characterizing Potential BACE1 Inhibitors from ChEMBL Database using Knowledge- and Physics-Based Approaches

, Authors: Tung Dao Quang, Dung Do Thi Mai, Quynh Mai Thai, Phuong-Thao Tran, Son Tung Ngo, Trung Hai Nguyen
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-xccmh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrochemically induced carbon dioxide capture from air with an aqueous fluoflavine sorbent

, Authors: Zhuwen Wei, Sheng Xu, Jinxin Liu, Kaiping Zhu, Mengke Tang, Aini Li, Xingqi Wang, Kean Ping Tan, Yang Li, Zheng Meng, Yan Jing
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-rmfmq
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

µMap-FFPE: A High-Resolution Protein Proximity Labeling Platform for Formalin-Fixed Paraffin-Embedded Tissue Samples

, Authors: Noah B. Bissonnette, Marie E. Zamanis, Steven D. Knutson, Zane Boyer, Angelo Harris, Daniel Martin, Jacob B. Geri, Suzana Couto, Tahamtan Ahmadi, Anantharaman Muthuswamy, Mark Fereshteh, David W. C. MacMillan
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-th865
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemical Carbosulfonylative Cross-Coupling of Alkenes

, Authors: Vanessa Becker, M Bhargava Reddy, Eoghan McGarrigle
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1cglv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanistic elucidation of enzymatic C-glycosylation: Facilitation by proton transfer to UDP-glucose

, Authors: Daisuke Terada, Taichi Inagaki, Miho Hatanaka
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-c8krs
 
Category: Catalysis
,
Working Paper
, Title:

Covalent Bonding of Molecular Catalysts to Metal Oxide Supports via Transesterification Leads to High Loading and Tunable Hybrid Nickel Catalysts

, Authors: Joseph J. Kuchta III, Sarah M. Moody, Alexia M. Bradbury, D. M. S. C. Dissanayake, Santosh K. Balijepalli, John R. Regalbuto, Aaron K. Vannucci
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-2l3d9-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Proton first: rationalizing a proton transfer in a protein-fragment complex

, Authors: Helge Vatheuer, Lisa Johannknecht, Rebecca Maria Ziora, Gerald Keller, Jonas Paulus, Lukas Stelzl, Paul Czodrowski
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2024-hpqb7-v3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

From GPCRs to Kinases: Automating the Path to Universal Pandemic Vaccine Development

, Authors: Sumbul Asif, Debaprasad Mukherjee
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-z1nxv-v2
 
Category: Catalysis
,
Working Paper
, Title:

Cascade dual-sites enable low-concentration NO-to-NH3 electrosynthesis in neutral media

, Authors: Tongwei Wu, Xiaoxi Guo, Hengfeng Li, Yanning Zhang, Chao Ma, Hongmei Li, Liyuan Chai, Haitao Zhao, Min Liu
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-1x7pv-v2
 
Category: Materials Chemistry
,
Review
, Title:

Recent advances in stimuli-responsive framework materials: understanding their response and searching for materials with targeted behavior

, Authors: François-Xavier Coudert
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-gdx77-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Integrating data engineering and process systems engineering for end-of-life chemical flow analysis

, Authors: Jose Hernandez-Betancur, John D. Chea, David Perez, Gerardo J. Ruiz-Mercado
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-bcb9g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dual Nickel-Photoredox Catalyzed Amidine-Arylation Method Mediated By In Situ Generated Triazine Cocatalyst

, Authors: Matteo Gasparetto, Attila Sveiczer, Andrea Fermi, Mounir Raji, Richard J. Fair, Paola Ceroni, Gellért Sipos
Version undefined posted 01 April 2025
Posted
Apr 01, 2025
10.26434/chemrxiv-2025-hlzgd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Antimicrobial activity of N-methyl 4-piperidone derived monoketone curcuminoids

, Authors: Richard Lima, Yan Robles, Isabelle Oliva, Anna Santos, Júlia Teixeira, Maria Chellegatti, Niege Furtado, Carlos Martins, Viviani Takahashi, Antônio Crotti
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-tcqn2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Artificial Intelligence and Automation in Universal Pandemic Vaccine Design: A Strategic Imperative for Global Health Security

, Authors: Malika Ahuja, Debaprasad Mukherjee
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-2nxrb
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-pot Stereoselective Synthesis of trans-2,3-Diaminoindolines through Differentiated 2,3-Diamination of Electrophilic Indolines

, Authors: Yuito Kobori, Keisuke Tokushige, Takumi Abe
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-1h3rl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Efficient Decoy Selection to Improve Virtual Screening Using Machine Learning Models

, Authors: Felipe Victoria-Munoz, Janosch Menke, Norberto Sanchez-Cruz, Oliver Koch
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-2hh8z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tunable Spectral Properties and Excitonic Couplings of Bacteriochlorophyll-like Dimer Aggregates

, Authors: Razan Daoud, Emanuela Cetrullo, Luca De Vico
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-37fb2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

From short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems

, Authors: Arif Ullah
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-1rlxr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Bayesian Optimization of Biodegradable Polymers via Machine Learning Driven Features from Low-Field NMR Data

, Authors: Ryo Fujita, Yoshifumi Amamoto, Jun Kikuchi
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-4rq77
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Accessing Ultralarge Chemical Spaces via a Sociable Fragment Library: Design and Crystallographic Screening

, Authors: Philipp Janssen, Fabrice Becker, Laila Benz, Friederike T. Füsser, Nataliya Tolmachova, Tetiana Matviiuk, Ivan Kondratov, Manfred Weiss, Daniel Kümmel, Oliver Koch
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2024-rpst3-v3
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

The Microbiologist’s Guide to Metaproteomics

, Authors: Tim Van Den Bossche, Jean Armengaud, Dirk Benndorf, Jose Alfredo Blakeley-Ruiz, Madita Brauer, Kai Cheng, Marybeth Creskey, Daniel Figeys, Lucia Grenga, Timothy J Griffin, Céline Henry, Robert L Hettich, Tanja Holstein, Pratik D Jagtap, Nico Jehmlich, Jonghyun Kim, Manuel Kleiner, Benoit J Kunath, Xuxa Malliet, Lennart Martens, Subina Mehta, Bart Mesuere, Zhibin Ning, Alessandro Tanca, Sergio Uzzau, Pieter Verschaffelt, Jing Wang, Paul Wilmes, Xin Zhang, Leyuan Li
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-rh2q9-v2
 
Category: Catalysis
,
Working Paper
, Title:

Predicting Catalytic Activity for CH4 Combustion on Pd-exchanged Zeolite Catalysts Using Automated Reaction Route Mapping

, Authors: Shiho Sakuma, Shunsaku Yasumura, Kenichiro Saita, Tetsuya Taketsugu, Masaru Ogura
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-qhqkd-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Generative deep learning for de novo drug design – a chemical space odyssey

, Authors: Rıza Özçelik, Helena Brinkmann, Emanuele Criscuolo, Francesca Grisoni
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-1zs8j-v2
 
Category: Materials Science
,
Working Paper
, Title:

Epitaxial Domain of Pd Oxide with a Superperiodic Structure Formed on Sr3Ti2O7: A Promising Environmental Catalyst for Exhaust Gas Purification

, Authors: Saburo Hosokawa, Wataru Ota, Toyokazu Tanabe, Kosei Shingai, Chikara Watanabe, Hiroyuki Asakura, Shunya Onishi, Laetitia-Eiko Xerri, Hiroshi Yoshida, Masato Machida, Kentaro Teramura, Tohru Sato, Tsunehiro Tanaka
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-ddp2p-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Betulinic Acid Derivatives as Inverse Agonists of RAR-related Orphan Receptor Gamma (RORγ)

, Authors: Patrik F. Schwarz, Alexander F. Perhal, Famke Guder, Jorge Enrique Hernández González, Kerrin Janssen, Ece Sağıroğlu, Ammar Tahir, Johannes Kirchmair, Natacha Rochel, Verena M. Dirsch, Ya Chen
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-pb5wq-v2
 
Category: Catalysis
,
Working Paper
, Title:

Modelling the Time-Dependent Reactivity of Catalysts by Experiments and Artificial Intelligence

, Authors: Jonathan M. Mauß, Klara S. Kley, Rohini Khobragade, Nguyen-Khang Tran, Jacopo De Bellis, Ferdi Schüth, Matthias Scheffler, Lucas Foppa
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-vf7hd-v2
 
Category: Energy
,
Review
, Title:

Accelerating Aqueous Electrolyte Design with Automated Full-Cell Battery Experimentation and Bayesian Optimization

, Authors: Jackie T. Yik, Carl Hvarfner, Jens Sjölund, Erik J. Berg, Leiting Zhang
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2024-mqb6s-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity

, Authors: Jianmin Wang, Kai Xu, Tengfei Ma, Xudong Zhang, Pengsen Ma, Chunyan Li, Weiran Huang, Meng Wang, Xiaojun Yao, Tao Song, Xiangxiang Zeng
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-mlqwl-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mapping In Situ the Assembly and Dynamics in Aqueous Supramolecular Polymers

, Authors: Huachuan Du, Ruomeng Qiu, Xianwen Lou, Stef Jansen, Hiroaki Sai, Yuyang Wang, Albert Markvoort, E.W Meijer, Samuel Stupp
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2024-v0mrn-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accelerating reverse intersystem crossing by bridging two multiresonant thermally activated delayed fluorescence emitters with [2.2]paracyclophane

, Authors: Yan Xu, Dongyang Chen, Sen Wu, Dominic Black, Hui Wang, Robert Pal, Xiaohong Zhang, Eli Zysman-Colman
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-rvwbz
 
Category: Materials Science
,
Working Paper
, Title:

Conformational and Rheological Behavior of Kappa Carrageenan in Glycerol: Effects of Sodium Salts and Preparation Temperature

, Authors: Mihail T. Georgiev, Silviya S. Simeonova, Boris G. Konstantinov, Krassimir D. Danov, Robert Riley, Dawn Woodall
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-qm49b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automatic Annotation of Sites of Metabolism from Biotransformation Data

, Authors: Roxane Axel Jacob, Angelica Mazzolari, Johannes Kirchmair
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-wrjm9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A new scaffold for hypervalent iodine with enhanced oxidative capabilities: ArIL2 using orthocarborane as the “aryl” support

, Authors: Marcus Sceney, Keith White, Jason Dutton
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-hrrgg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

BigSolDB 2.0: a dataset of solubility values for organic compounds in organic solvents and water at various temperatures

, Authors: Lev Krasnov, Dmitry Malikov, Marina Kiseleva, Sergei Tatarin, Stanislav Bezzubov
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-nq0gr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A predictive model for thiol reactivity of N-heteroaryl α-methylene–γ-lactams—a medicinally relevant covalent reac-tive group

, Authors: Mariah Meehan, Grace Scofield, Corrinne Stahl, Jacob Wolfe, W. Seth Horne, Peng Liu, Kay Brummond
Version undefined posted 02 April 2025
Posted
Apr 02, 2025
10.26434/chemrxiv-2025-64qqs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Fluoride Enhances Alcohol Binding within a Trigonal-Prismatic Metal-Organic Capsule

, Authors: Yuchong Yang, Tanya K. Ronson, Dingyu Hou, Kai H. Luo, Jonathan R. Nitschke
Version undefined posted 02 April 2025
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