Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale

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Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of t ...

The central objective of this work is to revisit the development of the widely used Lewis acidity/basicity scales and seek possibilities for their eventual unification. The primary focus is on hydrogen bonding interactions which are dealt with the estimati ...

The stabilities and speciation of the halamines in water are difficult to characterize experimentally. We provide theoretical estimates of aqueous standard free energies of formation for inorganic chloramines, bromamines, and bromochloramines, based on hig ...

Antihydrogen, a positron bound to an antiproton, is the simplest anti-atom. Its structure and properties are expected to mirror those of the hydrogen atom. Prospects for precision comparisons of the two, as tests of fundamental symmetries, are driving a vi ...

We review combinational results to enumerate and classify reversible functions and investigate the application to circuit complexity. In particularly, we consider the effect of negating and permuting input and output variables and the effect of applying li ...

Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boro ...

This work is concerned with approximating the smallest eigenvalue of a parameter-dependent Hermitian matrix A(mu) for many parameter values mu in a domain D subset of R-P. The design of reliable and efficient algorithms for addressing this task is of impor ...

It has been known for decades that certain aqueous salt solutions of LiCl and LiBr readily form glasses when cooled to below approximate to 160 K. This fact has recently been exploited to produce a "salty" high-pressure ice form: When the glass is compress ...

The King and Wells molecular beam reflectivity method has been used for a quantum state resolved study of the dissociative chemisorption of CH4 on Pt(111) at several surface temperatures. Initial sticking coefficients were measured for incident CH4 prepare ...

This thesis comprises the study of two types of 2D materials, those stabilized by non-covalent and those by covalent interactions. They are synthesized and studied on well-defined metallic surfaces in ultra-high vacuum (UHV). The self-assembly of terephtha ...

The reactions of the tetrasiloxide U(III) complexes [U(OSi(OtBu)3)4K] and [U(OSi(OtBu)3)4][K18c6] with 0.5 equiv. of triphenylphosphine sulfide led to reductive S-transfer reactions, affording the U(IV) sulfide complexes [SU(OSi(OtBu)3)4K2]2, 1, and [{SU(O ...

In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...

Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale

Chattez avec Graph Search

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

On Lewis acidity/basicity and hydrogen bonding in the equation-of-state approach

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Antihydrogen accumulation for fundamental symmetry tests

Enumeration of reversible functions and its application to circuit complexity

Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding

Subspace Acceleration For Large-Scale Parameter-Dependent Hermitian Eigenproblems

Ice VII from aqueous salt solutions: From a glass to a crystal with broken H-bonds

Quantum state resolved molecular beam reflectivity measurements: CH4 dissociation on Pt(111)

On-Surface Assembly and Reactions of Organic Molecules in Ultra-High Vacuum

Synthesis and reactivity of a terminal uranium(IV) sulfide supported by siloxide ligands

Quantum chemical studies of reactive species in water