The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: IV. The X@C60 Molecular Building Blocks (MBBs) and Computing System Lifetime Estimation

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

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A new molecular building blocks: Synthesis, crystal structure, magnetic and spectroscopic properties of Cu(II) and Ni(II) macrocyclic complexes

Polyhedron ◽

10.1016/j.poly.2011.06.031 ◽

2011 ◽

Vol 30 (15) ◽

pp. 2550-2557 ◽

Cited By ~ 1

Author(s):

Katarzyna Suracka ◽

Alina Bieńko ◽

Jerzy Mroziński ◽

Rafał Kruszyński ◽

Dariusz Bieńko ◽

...

Keyword(s):

Crystal Structure ◽

Building Blocks ◽

Spectroscopic Properties ◽

Macrocyclic Complexes ◽

Molecular Building Blocks

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Acid-Catalysed Liquid-to-Solid Transitioning of Arylazoisoxazole Photoswitches

Chemical Science ◽

10.1039/d1sc03308e ◽

2021 ◽

Author(s):

Luuk Kortekaas ◽

Julian Simke ◽

Niklas Arndt ◽

Marcus Böckmann ◽

Nikos Doltsinis ◽

...

Keyword(s):

Building Blocks ◽

Vital Role ◽

Responsive Materials ◽

Molecular Building Blocks ◽

Physical Changes

Molecular photoswitches play a vital role in the development of responsive materials. These molecular building blocks are particularly attractive when multiple stimuli can be combined to bring about physical changes,...

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MEASUREMENT-BASED QUANTUM COMPUTATION WITH CLUSTER STATES

International Journal of Quantum Information ◽

10.1142/s0219749909005699 ◽

2009 ◽

Vol 07 (06) ◽

pp. 1053-1203 ◽

Cited By ~ 13

Author(s):

ROBERT RAUßENDORF

Keyword(s):

Computational Model ◽

Quantum Computation ◽

Quantum Logic ◽

Network Model ◽

Quantum Computer ◽

Fault Tolerant ◽

Cluster State ◽

Building Blocks ◽

Network Simulator ◽

Classical Level

In this thesis, we describe the one-way quantum computer [Formula: see text], a scheme of universal quantum computation that consists entirely of one-qubit measurements on a highly entangled multiparticle state, i.e. the cluster state. We prove the universality of the [Formula: see text], describe the underlying computational model and demonstrate that the [Formula: see text] can be operated fault-tolerantly. In Sec. 2, we show that the [Formula: see text] can be regarded as a simulator of quantum logic networks. In this way, we prove the universality and establish the link to the network model — the common model of quantum computation. We also indicate that the description of the [Formula: see text] as a network simulator is not adequate in every respect. In Sec. 3, we derive the computational model underlying the [Formula: see text], which is very different from the quantum logic network model. The [Formula: see text] has no quantum input, no quantum output and no quantum register, and the unitary gates from some universal set are not the elementary building blocks of [Formula: see text] quantum algorithms. Further, all information that is processed with the [Formula: see text] is the outcomes of one-qubit measurements and thus processing of information exists only at the classical level. The [Formula: see text] is nevertheless quantum-mechanical, as it uses a highly entangled cluster state as the central physical resource. In Sec. 4, we show that there exist nonzero error thresholds for fault-tolerant quantum computation with the [Formula: see text]. Further, we outline the concept of checksums in the context of the [Formula: see text], which may become an element in future practical and adequate methods for fault-tolerant [Formula: see text] computation.

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A Molecular Artisans Guide to Supramolecular Coordination Complexes and Metal Organic Frameworks

Journal of Molecular and Engineering Materials ◽

10.1142/s2251237315400043 ◽

2015 ◽

Vol 03 (01n02) ◽

pp. 1540004 ◽

Cited By ~ 2

Author(s):

Xialu Wu ◽

David J. Young ◽

T. S. Andy Hor

Keyword(s):

Chemical Reactivity ◽

Metal Organic Frameworks ◽

Building Blocks ◽

Coordination Complexes ◽

Large Molecules ◽

Molecular Building Blocks ◽

Supramolecular Coordination ◽

Metal Organic ◽

Molecular Synthesis ◽

And Function

As molecular synthesis advances, we are beginning to learn control of not only the chemical reactivity (and function) of molecules, but also of their interactions with other molecules. It is this basic idea that has led to the current explosion of supramolecular science and engineering. Parallel to this development, chemists have been actively pursuing the design of very large molecules using basic molecular building blocks. Herein, we review the general development of supramolecular chemistry and particularly of two new branches: supramolecular coordination complexes (SCCs) and metal organic frameworks (MOFs). These two fields are discussed in detail with typical examples to illustrate what is now possible and what challenges lie ahead for tomorrow's molecular artisans.

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Nanostructural Architectures from Molecular Building Blocks

Handbook of Nanoscience, Engineering, and Technology ◽

10.1201/9781420040623-26 ◽

2002 ◽

pp. 447-514

Keyword(s):

Building Blocks ◽

Molecular Building Blocks

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Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

10.26434/chemrxiv.12186681.v1 ◽

2020 ◽

Cited By ~ 3

Author(s):

Zhenpeng Yao ◽

Benjamin Sanchez-Lengeling ◽

N. Scott Bobbitt ◽

Benjamin J. Bucior ◽

Sai Govind Hari Kumar ◽

...

Keyword(s):

Self Assembly ◽

Metal Organic Framework ◽

Internal Surface ◽

Building Blocks ◽

Structural Features ◽

Generative Models ◽

Combinatorial Design ◽

Surface Areas ◽

Molecular Building Blocks ◽

Metal Organic

Reticular frameworks are crystalline porous materials that form via the self-assembly of molecular building blocks (i.e., nodes and linkers) in different topologies. Many of them have high internal surface areas and other desirable properties for gas storage, separation, and other applications. The notable variety of the possible building blocks and the diverse ways they can be assembled endow reticular frameworks with a near-infinite combinatorial design space, making reticular chemistry both promising and challenging for prospective materials design. Here, we propose an automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder (SmVAE) for the generative design of reticular materials with desired functions. We demonstrate the automated design process with a class of metal-organic framework (MOF) structures and the goal of separating CO2 from natural gas or flue gas. Our model exhibits high fidelity in capturing structural features and reconstructing MOF structures. We show that the autoencoder has a promising optimization capability when jointly trained with multiple top adsorbent candidates identified for superior gas separation. MOFs discovered here are strongly competitive against some of the best-performing MOFs/zeolites ever reported. This platform lays the groundwork for the design of reticular frameworks for desired applications.

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