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Thermodynamics
Evaluation of Physicochemical Properties and Metal Electrodeposition from Deep Eutectic Mixtures based on Choline Chloride and Cobalt Chloride Hexahydrate
Yesterday by
Andrea Volpe
and
others
at
University of Pisa
Physical Chemistry
,
Physical and Chemical Properties
Solvation free energies of anions: from new reference data to predictive models
Yesterday by
Thomas Nevolianis
and
others
at
Rwth Aachen University
Theoretical and Computational Chemistry
,
Physical Chemistry
Solvation free energies of anions: from new reference data to predictive models
2 days ago by
Jonathan Zheng
and
others
at
MIT
Theoretical and Computational Chemistry
,
Physical Chemistry
Spontaneous emergence of homochiral suspensions from racemic solutions via stochastic nucleation
3 days ago by
Leif-Thore Deck
and
others
at
University of Cambridge
Organic Chemistry
,
Chemical Engineering and Industrial Chemistry
Theoretical Insights into the Racemization Kinetics of Helical Foldamers: Extended Chain Inhibits Propagation of Helical Reversal from One End to Another
3 days ago by
Nozomu Suzuki
and
others
at
Kobe University
Physical Chemistry
,
Organic Chemistry
Modelling of formic acid production using solventless trialkylamine reduction strategies
5 days ago by
Anouk De Leeuw Den Bouter
and
others
at
Eindhoven University of Technology
Chemical Engineering and Industrial Chemistry
,
Thermodynamics
Human Serum Albumin Loaded with Fatty Acids Reveals Complex Protein-Ligand Thermodynamics and Boleadora-Type Solution Dynamics Leading to Gelation
6 February 2025 by
Dariush Hinderberger
and
others
Physical Chemistry
,
Biological and Medicinal Chemistry
Theoretical Analysis of Racemization Kinetics of the Helical Foldamer: Extended Chain Inhibits Propagation of Helical Reversal from One End to Another
5 February 2025 by
Nozomu Suzuki
and
others
at
Kobe University
Physical Chemistry
,
Organic Chemistry
Theoretical Analysis of Racemization Kinetics of the Helical Foldamer: Extended Chain Inhibits Propagation of Helical Reversal from One End to Another
5 February 2025 by
Nozomu Suzuki
and
others
at
Kobe University
Physical Chemistry
,
Organic Chemistry
A Generalized Deep Entropy Scaling Architecture Framework to Predict Viscosities
4 February 2025 by
Maximilian Fleck
and
others
Theoretical and Computational Chemistry
,
Physical Chemistry
A Gridless Approach to Sampling and Classifying High-Dimensional Conformational Landscapes of Active Pharmaceutical Ingredients
4 February 2025 by
Alexandre Ferreira
and
others
at
University College London
Theoretical and Computational Chemistry
,
Physical Chemistry
Isoconversional Methods of Thermal Analysis are Incompatible with Turnbull-Fisher Kinetics: Case Study of Crystallization of Piperine from the Melt
3 February 2025 by
Peter Skrdla
and
Peter Simon
at
Villanova University
Physical Chemistry
,
Materials Science
On the Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity
31 January 2025 by
Jeffry Setiadi
and
others
at
UC San Diego
Theoretical and Computational Chemistry
,
Physical Chemistry
Theoretical Analysis of Racemization Kinetics of the Helical Foldamer: Extended Chain Inhibits Propagation of Helical Reversal from One End to Another
30 January 2025 by
Nozomu Suzuki
and
others
at
Kobe University
Physical Chemistry
,
Organic Chemistry
Toward Accurate Quantum Mechanical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries
28 January 2025 by
Haoyang Wu
and
others
at
MIT
Theoretical and Computational Chemistry
,
Physical Chemistry
Methane enrichment from dilute sources: Performance limits and implications for methane removal and abatement
27 January 2025 by
Sai Gokul Subraveti
and
Rahul Anantharaman
Chemical Engineering and Industrial Chemistry
,
Thermodynamics
Techno-economic analysis and optimisation of grey and green methanol synthesis using flowsheet automation and surrogate modelling
27 January 2025 by
Anders Andreasen
and
Jasper Van Baten
Catalysis
,
Energy
Process performance limits of three-step vacuum temperature swing adsorption for methane enrichment from dilute sources
24 January 2025 by
Sai Gokul Subraveti
and
Rahul Anantharaman
Chemical Engineering and Industrial Chemistry
,
Thermodynamics
dMSGB-IE: Computational Mutational Scanning for (de)Methylation Thermodynamics
21 January 2025 by
Zhendong Li
and
others
Theoretical and Computational Chemistry
,
Physical Chemistry
Data-driven Insights on the Impact of Functionalization on Metal-Organic Framework (MOF) Free Energies
17 January 2025 by
Fernando Fajardo-Rojas
and
others
at
Colorado School of Mines
Theoretical and Computational Chemistry
,
Physical Chemistry
Fair Benchmarking of Group Contribution and Machine Learning Models for Property Prediction: A New Data Splitting Strategy
16 January 2025 by
Adem Rosenkvist Nielsen Aouichaoui
and
others
at
Technical University of Denmark
Theoretical and Computational Chemistry
,
Chemical Engineering and Industrial Chemistry
Mechanism of DNA Chemical Denaturation
1
10 January 2025 by
Daniel Ostrovsky
and
Mikhail Ostrovsky
Theoretical and Computational Chemistry
,
Physical Chemistry
Supersaturation, Nucleation, and Phase Separation of Mesoscopic Materials
7 January 2025 by
Jingyu Kang
and
others
at
Chung-Ang University
Physical Chemistry
,
Statistical Mechanics
A new perspective on aqueous electrolyte solutions
2 January 2025 by
Gerhard Schwaab
and
Simone Pezzotti
at
École normale supérieure
Physical Chemistry
,
Chemical Engineering and Industrial Chemistry
Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling
2 January 2025 by
Yezhi Jin
and
others
at
University of Chicago
Theoretical and Computational Chemistry
,
Physical Chemistry
Effects of Lipid Headgroups on the Mechanical Properties and In Vitro Cellular Internalization of Liposomes
31 December 2024 by
Jiaming Xu
and
others
at
Northeastern University
Physical Chemistry
,
Biological and Medicinal Chemistry
LASSO for CALPHAD model selection enables data-efficient thermodynamic modeling: an application in thermochemical hydrogen production materials
27 December 2024 by
Pinwen Guan
and
others
Physical Chemistry
,
Energy
Potential of sorption-enhanced ammonia synthesis – An equilibrium and reactor modeling study
24 December 2024 by
Theresa Kunz
and
others
at
Universität Ulm
Catalysis
,
Chemical Engineering and Industrial Chemistry
Emergence of the Robeson bound in non-equilibrium molecular dynamics simulations
20 December 2024 by
Tianmu Yuan
and
others
Theoretical and Computational Chemistry
,
Polymer Science
NaCl Ion Pairing at Liquid-Insulator and Liquid-Conductor Interfaces
20 December 2024 by
Amro Dodin
at
Lawrence Berkeley National Laboratory
Theoretical and Computational Chemistry
,
Physical Chemistry
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