Homogeneous Catalysis in Plastic Waste Upcycling: A DFT Study on the Role of Imperfections in Polymer Chains
Rational plastic recycling is critical for addressing the environmental challenges associated
with plastic waste. Among the various recycling methods, chemical recycling, particularly via …
with plastic waste. Among the various recycling methods, chemical recycling, particularly via …
Predicting experimental results for polyethylene by computer simulation
This feature article reviews several aspects of computational approaches to polyethylene
melt and solid state properties in relation to existing experimental results. Based on 40 years …
melt and solid state properties in relation to existing experimental results. Based on 40 years …
Vibrational circular dichroism from DFT molecular dynamics: the AWV method
DR Galimberti - Journal of Chemical Theory and Computation, 2022 - ACS Publications
The paper illustrates the Activity Weighted Velocities (AWV) methodology to compute
Vibrational Circular Dichroism (VCD) anharmonic spectra from Density Functional Theory …
Vibrational Circular Dichroism (VCD) anharmonic spectra from Density Functional Theory …
Polaron confinement in n-doped P (NDI2OD-T2) unveiled by vibrational spectroscopy
Through specific marker bands, IR and Raman spectra of chemically doped polyconjugated
polymers allow investigation of doping and monitoring of its effectiveness. The vibrational …
polymers allow investigation of doping and monitoring of its effectiveness. The vibrational …
Molecular Mechanism of the Piezoelectric Response in the β-Phase PVDF Crystals Interpreted by Periodic Boundary Conditions DFT Calculations
A theoretical approach based on Periodic Boundary Conditions (PBC) and a Linear
Combination of Atomic Orbitals (LCAO) in the framework of the density functional theory …
Combination of Atomic Orbitals (LCAO) in the framework of the density functional theory …
Calculation of the infrared intensity of crystalline systems. A comparison of three strategies based on Berry phase, Wannier function, and coupled-perturbed Kohn …
Three alternative strategies for the calculation of the IR intensity of crystalline systems, as
determined by Born charges, have been implemented in the Crystal code, using a Gaussian …
determined by Born charges, have been implemented in the Crystal code, using a Gaussian …
Anomalous temperature dependence of the lowest-frequency lattice vibration in crystalline γ-aminobutyric acid
SJ Dampf, TM Korter - The Journal of Physical Chemistry A, 2019 - ACS Publications
Crystalline γ-aminobutyric acid (GABA) exhibits unusual thermal behavior in a low-
frequency lattice vibration that occurs at 37.2 cm–1 at 290 K but decreases dramatically by …
frequency lattice vibration that occurs at 37.2 cm–1 at 290 K but decreases dramatically by …
Cluster-model DFT simulations of the infrared spectra of triazine-based molecular crystals
Understanding the intermolecular interactions in the context of crystal packing is of
fundamental significance in molecular materials science. Infrared (IR) spectroscopy can …
fundamental significance in molecular materials science. Infrared (IR) spectroscopy can …
Vibrational Characterization of two-dimensional graphdiyne sheets
J Zhao, J Wang - The Journal of Physical Chemistry C, 2017 - ACS Publications
Graphdiyne is formed by two acetylene bonds conjugatively connecting two phenyl rings,
which then extend to a sizable two-dimensional structure. In this work, a molecular size …
which then extend to a sizable two-dimensional structure. In this work, a molecular size …
Vibrational analysis of semicrystalline polyethylene using molecular dynamics simulation
AL Brayton, IC Yeh, JW Andzelm, GC Rutledge - Macromolecules, 2017 - ACS Publications
The vibrational spectra of semicrystalline polyethylene and its distinct domains were
investigated using molecular dynamics (MD) simulations. A method for the vibrational …
investigated using molecular dynamics (MD) simulations. A method for the vibrational …