Homogeneous Catalysis in Plastic Waste Upcycling: A DFT Study on the Role of Imperfections in Polymer Chains

AA Kolganov, A Sreenithya, EA Pidko - ACS Catalysis, 2023 - ACS Publications
Rational plastic recycling is critical for addressing the environmental challenges associated
with plastic waste. Among the various recycling methods, chemical recycling, particularly via …

Predicting experimental results for polyethylene by computer simulation

J Ramos, JF Vega, J Martínez-Salazar - European Polymer Journal, 2018 - Elsevier
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 …

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 …

Polaron confinement in n-doped P (NDI2OD-T2) unveiled by vibrational spectroscopy

I Denti, S Cimo, L Brambilla, A Milani… - Chemistry of …, 2019 - ACS Publications
Through specific marker bands, IR and Raman spectra of chemically doped polyconjugated
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

G Serra, A Arrigoni, M Del Zoppo, C Castiglioni… - Materials, 2023 - mdpi.com
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 …

Calculation of the infrared intensity of crystalline systems. A comparison of three strategies based on Berry phase, Wannier function, and coupled-perturbed Kohn …

R Dovesi, B Kirtman, L Maschio, J Maul… - The Journal of …, 2018 - ACS Publications
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 …

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 …

Cluster-model DFT simulations of the infrared spectra of triazine-based molecular crystals

X Yuan, K Luo, N Liu, X Ji, C Liu, J He, G Tian… - Physical Chemistry …, 2018 - pubs.rsc.org
Understanding the intermolecular interactions in the context of crystal packing is of
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 …

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 …