Related papers: The Reaction Mechanism of the Azide-Alkyne Huisgen…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
The reactivity and mechanistic intricacies of azatrienes in Diels-Alder reactions have been relatively unexplored despite their intriguing potential applications. In this study, we employ Molecular Electron Density Theory to theoretically…
In the present paper we present results of calculations obtained with the use of the theoretical method described in our preceding paper [1] and perform detail analysis of alpha helix-random coil transition in alanine polypeptides of…
Comprehensive and predictive simulation of coupled reaction networks has long been a goal of biology and other fields. Currently, metabolic network models that utilize enzyme mass action kinetics have predictive power but are limited in…
Enhancing chemical reactions, such as $A+B \to [\textit{activated complex}]^\# \to C+D$, in gas phase through its coupling to quantum-electrodynamics (QED) modes in a dark cavity is investigated. The main result is that the enhancement of…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
The radiation reaction (beamstrahlung) effect on particle dynamics during interaction of oppositely charged beams is studied. It is shown that the beam focusing can be strongly enhanced due to beamstrahlung. An approximate analytical…
Thermodynamics of helix-coil transitions in amino-acid homo-oligomers are studied by the recently proposed multicanonical algorithms. Homo-oligomers of length 10 are considered for three characteristic amino acids, alanine (helix former),…
Chemical reaction rates must increasingly be determined in systems that evolve under the control of external stimuli. In these systems, when a reactant population is induced to cross an energy barrier through forcing from a temporally…
We explored how steric effects influence the rate of hydrogen atom transfer (HAT) reactions between oxyradicals and alkanes. Quantum chemical computations of transition states show that activation barriers and reaction enthalpies are both…
A variety of natural phenomena comprises a huge number of competing reactions and short-lived intermediates. Any study of such processes requires the discovery and accurate modeling of their underlying reaction network. However, this task…
One of the latest trends in the advancement of experimental high-energy physics is to identify the quark gluon plasma (QGP) predicted qualitatively by quantum chromodynamics (QCD). We discuss whether nuclear transparency effect which is…
Multisite covalent modification of proteins is omnipresent in eukaryotic cells. A well-known example is the mitogen-activated protein kinase (MAPK) cascade, where in each layer of the cascade a protein is phosphorylated at two sites. It has…
We discuss a method to describe the qualitative dynamics of chemical reaction networks in terms of symbolic dynamics. The method, that can be applied to mass-action reaction networks with separated timescales, uses solutions of the partial…
Unlike fluids at thermal equilibrium, biomolecular mixtures in living systems can sustain nonequilibrium steady states, in which active processes modify the conformational states of the constituent molecules. Despite qualitative…
Chemical equilibrium is fully characterized by thermodynamics, while the rates of chemical reactions can be calculated for ideal solutions by using mass-action equations. The evaluation of the rates of reactions in a non-ideal system is…
We investigate the thermodynamic implications of two control mechanisms of open chemical reaction networks. The first controls the concentrations of the species that are exchanged with the surroundings, while the other controls the exchange…
The gas-phase reactions between Ni+ (2D5/2) and aminoacetonitrile, a molecule of prebiological interest as possible precursor of glycine, have been investigated by means of mass spectrometry techniques. The mass-analyzed ion kinetic energy…
We consider the dynamics of interacting quantum and classical systems in the Heisenberg representation. Unlike the usual construction in standard quantum mechanics, mixed quantum-classical systems involve the interplay of unitary operators…
It is demonstrated that the reaction path for a polyatomic molecule (applied to the HCO molecule) is easily calculated via ab-initio configuration interaction (CI) total energies. This Hamiltonian not only reproduces the CI calculations…