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Articles about Physical and Chemical Properties

Introducing the coupled-clusters theory to the amorphous world of liquids and their molecular simulations

Today by Ctirad Cervinka at

Prague Institute of Chemical Technology

Theoretical and Computational Chemistry, Physical Chemistry

Two-Phase Morphology and Drastic Viscosity Changes in Biomass Burning Organic Aerosol After Hydroxyl Radical Aging

Today by Nealan G. A. Gerrebos and others at

University of British Columbia

Physical Chemistry, Earth, Space, and Environmental Chemistry

Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics

4 days ago by Sahar Koritisani and others at

Rwth Aachen University

Physical Chemistry, Interfaces

Soft Modes and Localized Excitations in Metal Halide Perovskites: Insights from Heat Capacity

4 days ago by Ana Arauzo and others

Physical Chemistry, Materials Science

Intermolecular Interactions Override Chemical Intuition in Tuning Stacking and Electronic Properties of Functionalized 2D COFs

5 days ago by Yuanhui Pan and others at

Theoretical and Computational Chemistry, Physical Chemistry

Double-Bond Character of Phosphates in Solid and Liquid Phases Probed by Oxygen K-edge X-ray Absorption Spectroscopy

6 days ago by Masanari Nagasaka and others at

Keio University

Physical Chemistry, Physical and Chemical Properties

Molecular dynamics of the intrinsically disordered protein COR15A — A force field validation on structure and dynamics

6 days ago by Tobias Rindfleisch and others

Theoretical and Computational Chemistry, Physical Chemistry

Resolving the Spectral Signatures of Strong Hydrogen Bonding in Fluoride Hydration

7 days ago by Richa Rashmi and others at

University of San Diego

Theoretical and Computational Chemistry, Physical Chemistry

Engineered Quartz and Kaolinite Nanoparticles On Drug Delivery and Reservoir Fluids – Quantifying Aggregation Behaviors in Saline Water with Surfactant

7 days ago by Mafiz Uddin at

Concordia University of Edmonton

Theoretical and Computational Chemistry, Physical Chemistry

Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials

3 July 2025 by Xuanyu Zhu and Francesco Paesani at

Theoretical and Computational Chemistry, Physical Chemistry

Dynamics of Kaolinite and Quartz Nanoparticles with Surfactant - On Reservoir and Biomedical Fluids

1 July 2025 by Mafiz Uddin at

Concordia University of Edmonton

Theoretical and Computational Chemistry, Physical Chemistry

Impacts of Quinone Structure on Trade-Offs Between Redox Potential and CO2 Binding Strength

1 July 2025 by Jack Taylor and others at

University of Cambridge

Theoretical and Computational Chemistry, Physical Chemistry

Optical gas sensing based on alkyl-π functional molecular liquids

27 June 2025 by Shinsuke Ishihara and others

Physical Chemistry, Organic Chemistry

High Quality Crystalline VN Thin Films via MOCVD from a New Vanadium Precursor: Linking Growth Chemistry to Functional Catalytic Surfaces

25 June 2025 by Jean-Pierre Glauber and others

Physical Chemistry, Inorganic Chemistry

Basis Set Effect on Linear Response Density Functional Theory Calculations on Periodic Systems

23 June 2025 by Emmanuel Forson and others at

University of Kansas

Theoretical and Computational Chemistry, Physical Chemistry

Evaluation of Hydrophobic, Hydrophilic and Water Adsorption Properties of Microporous Metal-Organic Framework Materials by Unified Isotherm Analysis

19 June 2025 by Steven William Rutherford

Physical Chemistry, Chemical Engineering and Industrial Chemistry

Molecular Insights into the Influence of Ions on Water Structure. II. Halide Ions in Solution

19 June 2025 by Henry Agnew and others at

Theoretical and Computational Chemistry, Physical Chemistry

Dual cooperativity in twisted host and multiple chiral guest systems: Theoretical evidence of 'superamplification of asymmetry'

17 June 2025 by Nozomu Suzuki and others at

Kobe University

Physical Chemistry, Polymer Science

Molecular Derailment via Pressurization in Methylammonium Lead Iodide

13 June 2025 by Pelayo Marin-Villa and others

Physical Chemistry, Physical and Chemical Properties

Interactions of Common Synthesis Solvents with MOFs Studied via Free Energies of Solvation: Implications on Stability and Polymorph Selection

12 June 2025 by Fernando Fajardo-Rojas and others at

Colorado School of Mines

Theoretical and Computational Chemistry, Physical Chemistry

X-ray Photoelectron Spectroscopy of Surfactants on Sub-Micron Aqueous Aerosols

10 June 2025 by Alexandra Deal and others at

Lawrence Berkeley National Laboratory

Physical Chemistry, Nanoscience

Insights into the Structure and Electrochemical Properties of Ti3C2Tx MXene from Solid-State NMR

9 June 2025 by Rajalakshmi Balasubramanian and others

Physical Chemistry, Materials Science

Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: I. Polyalanine in the Gas Phase

6 June 2025 by Ruihan Zhou and others at

Theoretical and Computational Chemistry, Physical Chemistry

Low-Dimensional AgTePh Disordered Aggregation Versus Directed Coalescence for Shortwave-IR to Visible Semiconductors

6 June 2025 by Lewis Nguyen and others at

Denison University

Physical Chemistry, Nanoscience

Unveiling Thermal Transport Mechanisms in ZIFs: A Circuit Model Approach to Network and Functional Group Design

3 June 2025 by Xiaoqi Zhang and others at

École Polytechnique Fédérale De Lausanne

Physical Chemistry, Materials Science

Engineering the Photophysics of Cyanines by Chain C1´ Substituents

28 May 2025 by Ottavio Bedocchi and others at

Masaryk University

Physical Chemistry, Organic Chemistry

Identification and elimination of surface emission in lanthanide (co-)doped zirconia nanocrystals

28 May 2025 by Nico Reichholf and others at

University of Basel

Physical Chemistry, Nanoscience

Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics

22 May 2025 by Sahar Koritisani and others at

Rwth Aachen University

Physical Chemistry, Interfaces

Competition Between Photoswitching and Fluorescence in Hemiindigos and Hemithioindigos

22 May 2025 by Arturo Llamosí Fornés and others

Physical Chemistry, Organic Chemistry

Emerging extra-large pore zeolites as adsorbents for antibiotics: A comparative computational study

20 May 2025 by Jakob Brauer and Michael Fischer at

University of Bremen

Theoretical and Computational Chemistry, Physical Chemistry

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