Theoretical and experimental studies of the protonated terpyridine cation. Ab initio quantum mechanics calculations, and crystal structures of two different ion pairs formed between protonated terpyridine cations and nitratolanthanate(III) anions †

1998 ◽  
pp. 2973-2980 ◽  
Author(s):  
Michael G. B. Drew ◽  
Michael J. Hudson ◽  
Peter B. Iveson ◽  
Mark L. Russell ◽  
Jan-Olov Liljenzin ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Ab Initio ◽  
Crystal Structures ◽  
Ion Pairs ◽  
Experimental Studies

scholarly journals Computational Methods for Ab Initio Molecular Dynamics

2018 ◽  
Vol 2018 ◽  
pp. 1-14 ◽  
Author(s):  
Eric Paquet ◽  
Herna L. Viktor
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Path Integrals ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Systems ◽  
Hartree Fock ◽  
Computational Perspective

Ab initio molecular dynamics is an irreplaceable technique for the realistic simulation of complex molecular systems and processes from first principles. This paper proposes a comprehensive and self-contained review of ab initio molecular dynamics from a computational perspective and from first principles. Quantum mechanics is presented from a molecular dynamics perspective. Various approximations and formulations are proposed, including the Ehrenfest, Born–Oppenheimer, and Hartree–Fock molecular dynamics. Subsequently, the Kohn–Sham formulation of molecular dynamics is introduced as well as the afferent concept of density functional. As a result, Car–Parrinello molecular dynamics is discussed, together with its extension to isothermal and isobaric processes. Car–Parrinello molecular dynamics is then reformulated in terms of path integrals. Finally, some implementation issues are analysed, namely, the pseudopotential, the orbital functional basis, and hybrid molecular dynamics.

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.

scholarly journals Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7178
Author(s):  
Yanqiang Han ◽  
Hongyuan Luo ◽  
Qianqian Lu ◽  
Zeying Liu ◽  
Jinyun Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Crystal Structures ◽  
Structure Prediction ◽  
Hiv Infections ◽  
Integrase Inhibitor ◽  
Hiv Integrase ◽  
Stability Evaluation ◽  
The Stability ◽  
Long Acting

The long-acting parenteral formulation of the HIV integrase inhibitor cabotegravir (GSK744) is currently being developed to prevent HIV infections, benefiting from infrequent dosing and high efficacy. The crystal structure can affect the bioavailability and efficacy of cabotegravir. However, the stability determination of crystal structures of GSK744 have remained a challenge. Here, we introduced an ab initio protocol to determine the stability of the crystal structures of pharmaceutical molecules, which were obtained from crystal structure prediction process starting from the molecular diagram. Using GSK744 as a case study, the ab initio predicted that Gibbs free energy provides reliable further refinement of the predicted crystal structures and presents its capability for becoming a crystal stability determination approach in the future. The proposed work can assist in the comprehensive screening of pharmaceutical design and can provide structural predictions and stability evaluation for pharmaceutical crystals.

X-ray Crystal Structures and ab Initio Calculations on the Photochemically Formed Dewar Isomers of the 4(3H)-Pyrimidinone Derivatives

1997 ◽  
Vol 62 (9) ◽  
pp. 2711-2719 ◽  
Author(s):  
Shun-ichi Hirokami ◽  
Akihiro Murao ◽  
Hiroko Kakuda ◽  
Hiroyuki Shinoda ◽  
Yoshinori Koga
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
X Ray
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