Probing the Kinetic Origin of Varying Oxidative Stability of Ethyl‐vs. Propyl‐spaced Amines for Direct Air Capture
Amine‐based adsorbents are promising for direct air capture of CO2, yet oxidative
degradation remains a key unmitigated risk hindering wide‐scale deployment. Borrowing …
degradation remains a key unmitigated risk hindering wide‐scale deployment. Borrowing …
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding …
Time-dependent density functional theory (TDDFT) based approaches have been
developed in recent years to model the excited-state properties and transition processes of …
developed in recent years to model the excited-state properties and transition processes of …
Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of …
In this work a new curvilinear coordinate system is presented for the comprehensive
description of polytopal rearrangements of N-coordinate compounds (N= 4–7) and systems …
description of polytopal rearrangements of N-coordinate compounds (N= 4–7) and systems …