Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)

2016 ◽  
Vol 7 (20) ◽  
pp. 4207-4212 ◽  
Author(s):  
Adam Kubas ◽  
Daniel Berger ◽  
Harald Oberhofer ◽  
Dimitrios Maganas ◽  
Karsten Reuter ◽  
...  
Keyword(s):  
Wave Function ◽  
Ab Initio ◽  
Small Molecule ◽  
Gold Standard ◽  
Surface Adsorption ◽  
Ab Initio Methods ◽  
Standard Wave

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability

scholarly journals The measure problem in no-collapse (many worlds) quantum mechanics

2017 ◽  
Vol 26 (03) ◽  
pp. 1730008 ◽  
Author(s):  
Stephen D. H. Hsu
Keyword(s):  
Wave Function ◽  
Quantum Mechanics ◽  
Probability Measure ◽  
Ab Initio ◽  
Subjective Probability ◽  
State Vector ◽  
A Priori ◽  
Born Rule ◽  
Many Worlds ◽  
Measure Problem

We explain the measure problem (cf. origin of the Born probability rule) in no-collapse quantum mechanics. Everett defined maverick branches of the state vector as those on which the usual Born probability rule fails to hold — these branches exhibit highly improbable behaviors, including possibly the breakdown of decoherence or even the absence of an emergent semi-classical reality. Derivations of the Born rule which originate in decision theory or subjective probability (i.e. the reasoning of individual observers) do not resolve this problem, because they are circular: they assume, a priori, that the observer occupies a non-maverick branch. An ab initio probability measure is sometimes assumed to explain why we do not occupy a maverick branch. This measure is constrained by, e.g. Gleason’s theorem or envariance to be the usual Hilbert measure. However, this ab initio measure ultimately governs the allocation of a self or a consciousness to a particular branch of the wave function, and hence invokes primitives which lie beyond the Everett wave function and beyond what we usually think of as physics. The significance of this leap has been largely overlooked, but requires serious scrutiny.

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