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Articles with tag Physical Chemistry

Enhanced inverted singlet-triplet gaps in azaphenalenes and non-alternant hydrocarbons

23 November 2023 by Marc Garner and others at

Mainz Institute for Theoretical Physics

Theoretical and Computational Chemistry, Physical Chemistry

Achieving controllable distribution of metal cations (Pd, Pt, Ni, Cr, Cu) in a zeolite either as [M(II)-OH]/1Al or M(II)/2Al provides novel mechanistic insights for adsorptive and catalytic reactions

23 November 2023 by Konstantin Khivantsev and others at

Pacific Northwest National Laboratory

Physical Chemistry, Catalysis

Decoding the Broadband Emission of Two-Dimensional Pb-Sn Halide Perovskites through High-Throughput Exploration

23 November 2023 by Elham Foadian and others at

Oak Ridge National Laboratory

Physical Chemistry, Materials Science

PyJCFit: A Non-Linear Regression Random Search Algorithm for Chemistry Data Fitting

22 November 2023 by Jixin Chen

Theoretical and Computational Chemistry, Physical Chemistry

Simulation of Aqueous Solutes Using the Adaptive Solvent-Scaling (AdSoS) Scheme

22 November 2023 by Alžbeta Kubincová and others at ETH Zurich

Theoretical and Computational Chemistry, Physical Chemistry

Matrix-Formation Dynamics Dictate Methyl Nitrite Conformer Abundance

22 November 2023 by Emily Hockey and others at

University of Maryland

Physical Chemistry, Physical and Chemical Properties

Unraveling Motion in Proteins by Combining NMR Relaxometry and Molecular Dynamics Simulations: A Case Study on Ubiquitin

22 November 2023 by Candide Champion and others at ETH Zurich

Theoretical and Computational Chemistry, Physical Chemistry

Luminescence of lanthanide complexes in mesoporous silica matrices: a textbook example of tris-dipicolinate europium complex adsorbed in SBA-15

22 November 2023 by Cristina Balogh and others

Physical Chemistry, Materials Science

Purification of extracellular vesicles by size-exclusion chromatography using cross-linked agarose gels: the role of pore size in lipoprotein contamination

22 November 2023 by Diana Kitka and others

Physical Chemistry, Analytical Chemistry

Controlling the Nonadiabatic Dynamics of the Charge-Transfer Process with Chirped-Pulses: Insights from a Double-Pump Time-Resolved Fluorescence Spectroscopy Scheme.

22 November 2023 by Jia Hao Soh and others at

University of Southern California

Theoretical and Computational Chemistry, Physical Chemistry

The Dynamic Catalytic Activity of Phosphorus-containing Catalysts

21 November 2023 by Han Chen and others at

UMass Amherst

Physical Chemistry, Catalysis

Unprotected organic cations – the dilemma of highly Li salt-concentrated ionic liquid electrolytes

21 November 2023 by Shaoning Zhang and others at

Kyoto University

Theoretical and Computational Chemistry, Physical Chemistry

Fluorescence lifetime imaging unravels the pathway of glioma cell death upon hypericin-induced photodynamic therapy

21 November 2023 by Miriam Bassler and others

Physical Chemistry, Biophysical Chemistry

Unraveling the Influence of Molecular Vibrations on Electron Transport in Single-Molecule Junctions via Ab Initio Quantum Chemical Modeling

21 November 2023 by Dávid Jelenfi and others

Theoretical and Computational Chemistry, Physical Chemistry

Evaluation of acenes as potential acceptors in thermally activated delayed fluorescence emitters and the promise of a phenoxazine-naphthalene emitter for OLEDs

21 November 2023 by Oliver Lee and others at

University of St Andrews

Physical Chemistry, Organic Chemistry

Insight on Shallow Trap States in Boosting Electrochemiluminescence of Carbon Nitrides

21 November 2023 by Yanfeng Fang and others at Southeast University

Physical Chemistry, Analytical Chemistry

Simulating micelle self-assembly to assess potential for viscosity build in surfactant formulations

21 November 2023 by Ennio Lavagnini and others

Theoretical and Computational Chemistry, Physical Chemistry

Probing the surface charge of condensates using microelectrophoresis

21 November 2023 by Merlijn Van Haren and others at

Radboud University

Physical Chemistry, Biological and Medicinal Chemistry

Lattice oxygen evolution in rutile Ru(1−x)Ni(x)O2 electrocatalysts

20 November 2023 by Adrian Frandsen and others

Physical Chemistry, Catalysis

Electrocatalytic Hydrogenation of Furfural with Improved Activity and Selectivity at the Surface of Structured Copper Electrodes

20 November 2023 by Clément Spadetto and others at

Lund University

Physical Chemistry, Catalysis

Developing Cheap but Useful Machine Learning based Models for Investigating High-Entropy Alloy Catalysts

20 November 2023 by Chenghan Sun and others at

UC Davis

Theoretical and Computational Chemistry, Physical Chemistry

Overpotential-derived thermogenesis in mitochondrial respiratory chain

20 November 2023 by Nuning Namari and others at

University of Tsukuba

Physical Chemistry, Biological and Medicinal Chemistry

Interplay of catalyst corrosion and homogeneous reactive oxygen species in electrochemical ozone production

20 November 2023 by Rayan Alaufey and others at Drexel University

Physical Chemistry, Catalysis

Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations

20 November 2023 by Michael Fischer and Jakob Brauer at

University of Bremen

Theoretical and Computational Chemistry, Physical Chemistry

Generative AI-Driven Molecular Design: Combining Predictive Models and Reinforcement Learning for Tailored Molecule Generation

17 November 2023 by Miriam Nnadili and others

Theoretical and Computational Chemistry, Physical Chemistry

Molecular dynamics simulation study of water structure and dynamics on the gold electrode surface with adsorbed 4-mercaptobenzonitrile

17 November 2023 by Kijeong Kwac and others

Physical Chemistry, Electrochemistry

Reconfigurable droplet-droplet communication mediated by photo-chemical Marangoni flows.

17 November 2023 by Anne-déborah Nguindjel and others at

Radboud University

Physical Chemistry, Materials Science

Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation

17 November 2023 by Yuxiang Cai and others at

University of Liverpool

Theoretical and Computational Chemistry, Physical Chemistry

Geometry and Electronic Structure of Yb(III)[CH(SiMe3)2]3 from EPR and solid-state NMR augmented by Computations

17 November 2023 by Anton Ashuiev and others at

UC Berkeley

Physical Chemistry, Inorganic Chemistry

Dual Ratiometric Fluorescence Monitoring of Mechanical Polymer Chain Stretching and Subsequent Strain-Induced Crystallization

17 November 2023 by Kensuke Suga and others at

Kyoto University

Physical Chemistry, Materials Science