Reactivity among first and second coordination spheres using a multiprotonated ligand and Cu(ii) in the solid-state

CrystEngComm ◽  
2019 ◽  
Vol 21 (29) ◽  
pp. 4354-4362 ◽  
Author(s):  
Haitao Li ◽  
Yuxia Yang ◽  
Antonino Famulari ◽  
Lianxin Xin ◽  
Javier Martí-Rujas ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Solid State ◽  
Flexible Ligand ◽  
Coordination Spheres

The solid-state reactivity among nonporous Cu(ii) second and first sphere adducts has been studied using a multidentate flexible ligand in combination with quantum mechanics.

Visualization and Manipulation of Molecular Motion in Solid State through Photo-Induced Clusteroluminescence

2019 ◽  
Author(s):  
Haoke Zhang ◽  
Lili Du ◽  
Lin Wang ◽  
Junkai Liu ◽  
Qing Wan ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Excited State ◽  
Solid State ◽  
Light Source ◽  
Molecular Motion ◽  
Molecular Machine ◽  
Conjugated Molecules ◽  
Time Resolved ◽  
Packing Structure ◽  
New Strategy

<p>Building molecular machine has long been a dream of scientists as it is expected to revolutionize many aspects of technology and medicine. Implementing the solid-state molecular motion is the prerequisite for a practical molecular machine. However, few works on solid-state molecular motion have been reported and it is almost impossible to “see” the motion even if it happens. Here the light-driven molecular motion in solid state is discovered in two non-conjugated molecules <i>s</i>-DPE and <i>s</i>-DPE-TM, resulting in the formation of excited-state though-space complex (ESTSC). Meanwhile, the newly formed ESTSC generates an abnormal visible emission which is termed as clusteroluminescence. Notably, the original packing structure can recover from ESTSC when the light source is removed. These processes have been confirmed by time-resolved spectroscopy and quantum mechanics calculation. This work provides a new strategy to manipulate and “see” solid-state molecular motion and gains new insights into the mechanistic picture of clusteroluminescence.<br></p>

Memories of early days in solid state physics

1980 ◽  
Vol 371 (1744) ◽  
pp. 56-66 ◽  
Keyword(s):  
State Physics ◽  
Quantum Mechanics ◽  
Solid State ◽  
Nobel Prize ◽  
Niels Bohr ◽  
Theoretical Physics ◽  
Solid State Physics ◽  
Research Papers ◽  
Atomic Collisions

Mott, Sir Nevill. Born Leeds 1905. Studied theoretical physics under R. H. Fowler in Cambridge, in Copenhagen under Niels Bohr and in Gottingen. Professor of Theoretical Physics in Bristol 1933-54, and Cavendish Professor of Physics, Cambridge 1954-71. Nobel Prize for Physics 1977. Author of several books and research papers on application of quantum mechanics to atomic collisions and since 1933 on problems of solid state science

Quantum Bit Modalities/Architectures

2018 ◽  
Author(s):  
Cornelius Hempel
Keyword(s):  
Quantum Mechanics ◽  
Solid State ◽  
Quantum Information Processing ◽  
Energy Levels ◽  
Building Blocks ◽  
Physical Parameters ◽  
Solid State Physics ◽  
Forthcoming Article ◽  
Quantum Bit ◽  
Quantum Bits

This is an advance summary of a forthcoming article in the Oxford Research Encyclopedia of Physics. Please check back later for the full article. The theory of quantum mechanics provides an accurate description of nature at the fundamental level of elementary particles, such as photons, electrons, and larger objects like atoms, molecules, and more macroscopic systems. Any such physical system with two distinct energy levels can be used to represent a quantum bit, or qubit, which provides the equivalent to a classical bit within the context of quantum mechanics. As such, a qubit can be in a well-defined physical state representing one “classical bit” of information. Yet, it also allows for fundamental quantum phenomena such as superposition and mutual entanglement, making these effects available as a resource. Quantum information processing aims to use qubits and quantum effects to attain an advantage in computation and simulation, communication, or the measurement of physical parameters. Much like the classical bits realized by transistors in silicon are at the foundation of many modern devices, quantum bits form the building blocks out of which quantum devices can be constructed that allow for the use of qubits as a resource. Since the 1990s, many physical systems have been investigated and prototyped as quantum bits, leading to implementations that range from photonics, to atoms and , as well as solid state devices in the form of tailored impurities in a material or superconducting electrical circuits. Each physical approach differs in how the quantum bits are stored, how they are being manipulated, and how quantum states are read out. Research in this area is often cross-cutting between different areas of physics, often covering atomic, optical, and solid state physics and combining fundamental with applied science and engineering. Tying these efforts together is a joint set of metrics that describes the qubits’ ability to retain a quantum mechanical state and the ability to manipulate and read out this state. Examples are phase coherence and fidelity of measurement and operations. Further aspects include the scalability with respect to current technological capabilities, speed, and amenability to error correction.

Visualization and Manipulation of Molecular Motion in Solid State through Photo-Induced Clusteroluminescence

2019 ◽  
Author(s):  
Haoke Zhang ◽  
Lili Du ◽  
Lin Wang ◽  
Junkai Liu ◽  
Qing Wan ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Excited State ◽  
Solid State ◽  
Light Source ◽  
Molecular Motion ◽  
Molecular Machine ◽  
Conjugated Molecules ◽  
Time Resolved ◽  
Packing Structure ◽  
New Strategy

<p>Building molecular machine has long been a dream of scientists as it is expected to revolutionize many aspects of technology and medicine. Implementing the solid-state molecular motion is the prerequisite for a practical molecular machine. However, few works on solid-state molecular motion have been reported and it is almost impossible to “see” the motion even if it happens. Here the light-driven molecular motion in solid state is discovered in two non-conjugated molecules <i>s</i>-DPE and <i>s</i>-DPE-TM, resulting in the formation of excited-state though-space complex (ESTSC). Meanwhile, the newly formed ESTSC generates an abnormal visible emission which is termed as clusteroluminescence. Notably, the original packing structure can recover from ESTSC when the light source is removed. These processes have been confirmed by time-resolved spectroscopy and quantum mechanics calculation. This work provides a new strategy to manipulate and “see” solid-state molecular motion and gains new insights into the mechanistic picture of clusteroluminescence.<br></p>

Introductory Quantum Mechanics for the Solid State

Physics Today ◽  
1971 ◽  
Vol 24 (12) ◽  
pp. 49-49
Author(s):  
R. L. Longini ◽  
John D. Dow
Keyword(s):  
Quantum Mechanics ◽  
Solid State

scholarly journals High-performance, quantum mechanics-based macromolecular x-ray refinement

2014 ◽  
Vol 70 (a1) ◽  
pp. C1446-C1446
Author(s):  
Oleg Borbulevych ◽  
Lance Westerhoff
Keyword(s):  
Quantum Mechanics ◽  
Active Site ◽  
High Performance ◽  
Covalent Bonds ◽  
Metal Centers ◽  
X Ray ◽  
Design And Optimization ◽  
Surrounding Structure ◽  
Lower Strain ◽  
Coordination Spheres

"Modern, structure based drug discovery (SBDD) is dependent upon accurate protein:ligand structure determination and characterization. In conventional x-ray refinement, the geometry of the ligand within the active site is modeled according to the practitioner's beliefs as expressed in the form of stereochemical restraints provided by the ligand library or CIF file. Further, metal centers, bound species, and so on can be difficult to refine correctly without significant human intervention. Our work has addressed this problem through the integration of DivCon6 - a linear scaling, semiempirical, quantum mechanics (SE-QM) functional - with the Phenix refinement package. With Phenix/DivCon[1], SE-QM is used in ""real-time"" during each microcycle over the course of the refinement. With its inclusion of electrostatics, charge transfer, polarization, dispersion, hydrogen bonds, etcetera, this method is a much more rigorous, robust alternative to conventional stereochemical restraints and is better able to accurately model protein:ligand structures without ""tweaking"" any restraints. We report PM6 refinement results for several key examples including structures with metal coordination spheres, covalent bonds, and other exotic protein:ligand chemistry situations. When compared with the originally deposited PDB structures, we found in all cases that QM refinement leads to ligand structures with much lower strain, and in some cases, the improvement is dramatic and as much 10+ fold. At the same time, SE-QM methods are better able to capture the influence of the surrounding structure (e.g. active site) on the ligand. These interactions are particularly interesting in SBDD as they are often the targets for lead design and optimization, and examples that illustrate how these interactions are captured with SE-QM will also be discussed."

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