Scaling perspective on Intramolecular vibrational energy flow: analogies, insights, and challenges [PDF]
Advances in Chemical Physics, Eds. S. A. Rice and A. R. Dinner,
vol. 153, 43-110 (2013), 2013 Review of the scaling approach to intramolecular vibrational energy flow emphasizing the classical-quantum correspondence perspective.
arxiv +1 more source
Molecular excitation in the Interstellar Medium: recent advances in collisional, radiative and chemical processes [PDF]
, 2013 We review the different excitation processes in the interstellar ...
arxiv +1 more source
Guest Editorial: Special Topic on Software for Atomistic Machine Learning [PDF]
The Journal of Chemical Physics 161(6): 060401, 2024A survey of the contributions to the Journal of Chemical Physics' Special Topic on Software for Atomistic Machine Learning.
arxiv +1 more source
Influence of Chemical Reactions on the Nonlinear Dynamics of Dissipative Flows [PDF]
Physica Scripta Volume 90 Number 8 085203 (2015), 2015 The nonlinear dynamics of resistive flow with a chemical reaction is studied. Proceeding from the Lagrangian description, the influence of a chemical reaction on the development of fluid singularities is considered.
arxiv +1 more source
Photoinduced ultrafast dynamics and control of chemical reactions: from quantum to classical dynamics [PDF]
Bunsen Magazin 1, 13 - 23 (2012), 2020 This perspective on laser control provides a quick overview over different schemes for coherent control of chemical reactions and photophysical processes. It originally appeared in Bunsen Magazin 1, 13 - 23 (2012).
arxiv
Comment on "Macroscopic surface charges from microscopic simulations" [J. Chem. Phys. 153, 164709 (2020)] [PDF]
arXiv, 2021 Three comments on a recent paper entitled ``Macroscopic surface charges from microscopic simulations'' [J. Chem. Phys. 153, 164709 (2020)]
arxiv
A skeletal mechanism for premixed flames of isooctane/2-methylfuran blends [PDF]
Combustion Theory and Modelling, 25:7, 1211-1244 (2021), 2019 A skeletal chemical kinetic mechanism containing 252 species and 1288 reactions for the simulation of premixed flames involving isooctane (representing gasoline) and 2MF blends has been proposed in the present work.
arxiv +1 more source
Protein Structure Determination Using Chemical Shifts [PDF]
arXiv, 2014 In this PhD thesis, a novel method to determine protein structures using chemical shifts is presented.
arxiv
Amazing variational approach to chemical reactions [PDF]
arXiv, 2009 In this letter we analyse an amazing variational approach to chemical reactions. Our results clearly show that the variational expressions are unsuitable for the analysis of empirical data obtained from chemical reactions.
arxiv
Structure and bonding of second-row hydrides [PDF]
arXiv, 2014 The atomic orbitals, hybridization and chemical bonding of the most common hydrides of boron, carbon, nitrogen and oxygen are described. This can be very instructive for beginning students in chemistry and chemical physics.
arxiv