scholarly journals Coherence and organisation in lanthanoid complexes: from single ion magnets to spin qubits

2016 ◽  
Vol 3 (5) ◽  
pp. 568-577 ◽  
Author(s):  
Alejandro Gaita-Ariño ◽  
Helena Prima-García ◽  
Salvador Cardona-Serra ◽  
Luis Escalera-Moreno ◽  
Lorena E. Rosaleny ◽  
...  
Keyword(s):  
Rational Design ◽  
Molecular Magnetism ◽  
Spin Qubits

Molecular magnetism is reaching a degree of development that will allow for the rational design of sophisticated systems.

Rational Design of Single-Ion Magnets and Spin Qubits Based on Mononuclear Lanthanoid Complexes

2012 ◽  
Vol 51 (22) ◽  
pp. 12565-12574 ◽  
Author(s):  
José J. Baldoví ◽  
Salvador Cardona-Serra ◽  
Juan M. Clemente-Juan ◽  
Eugenio Coronado ◽  
Alejandro Gaita-Ariño ◽  
...  
Keyword(s):  
Rational Design ◽  
Spin Qubits

scholarly journals Vanadyl dithiolate single molecule transistors: the next spintronic frontier?

2018 ◽  
Vol 47 (16) ◽  
pp. 5533-5537 ◽  
Author(s):  
S. Cardona-Serra ◽  
A. Gaita-Ariño
Keyword(s):  
Quantum Computing ◽  
Single Molecule ◽  
Rational Design ◽  
Cutting Edge ◽  
Spin Qubits ◽  
Molecular Spintronics ◽  
Series Of Experiments ◽  
Molecular Spin

The combination of a cutting-edge project of rational design of molecular spin qubits and a series of experiments in molecular spintronics for quantum computing are reviewed and discussed.

scholarly journals Rational design of potential spin qubits manipulated by the valence tautomerism mechanism: quantum-chemical modeling of the trinuclear transition metal complexes with bischelate linkers

2017 ◽  
Vol 41 (14) ◽  
pp. 6497-6503 ◽  
Author(s):  
A. A. Starikova ◽  
V. I. Minkin
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Quantum Chemical ◽  
Coordination Compounds ◽  
Rational Design ◽  
Quantum Computers ◽  
Spin Qubits ◽  
Chemical Modeling ◽  
Valence Tautomerism

A new series of transition metal coordination compounds capable of manifesting the properties of logical elements of quantum computers has been computationally designed using the DFT UB3LYP*/6-311++G(d,p) calculations.

Construction of a General Library for the Rational Design of Nanomagnets and Spin Qubits Based on Mononuclear f-Block Complexes. The Polyoxometalate Case

2014 ◽  
Vol 53 (18) ◽  
pp. 9976-9980 ◽  
Author(s):  
José J. Baldoví ◽  
Juan M. Clemente-Juan ◽  
Eugenio Coronado ◽  
Yan Duan ◽  
Alejandro Gaita-Ariño ◽  
...  
Keyword(s):  
Rational Design ◽  
Spin Qubits

scholarly journals The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer

2016 ◽  
Author(s):  
Alessandro Lunghi ◽  
Federico Totti
Keyword(s):  
Single Molecule ◽  
Building Block ◽  
Rational Design ◽  
Organic Ligand ◽  
Phenyl Group ◽  
Molecular Magnetism ◽  
Aliphatic Chain ◽  
Single Molecule Magnets ◽  
Anisotropic Exchange

The rationalization of single molecule magnets’ (SMMs) magnetic properties by quantum mechanical approaches represents a major task in the field of the Molecular Magnetism. The fundamental interpretative key of molecular magnetism is the phenomenological Spin Hamiltonian and the understanding of the role of its different terms by electronic structure calculations is expected to steer the rational design of new and more performing SMMs. This paper deals with the ab initio calculation of isotropic and anisotropic exchange contributions in the Fe(III) dimer [Fe2(OCH3)2(dbm)4]. This system represents the building block of one of the most studied Single Molecule Magnets ([Fe4RC(CH2O)3)2(dpm)6] where R can be an aliphatic chain or a phenyl group just to name the most common functionalization groups) and its relatively reduced size allows the use of a high computational level of theory. Calculations were performed using CASSCF and NEVPT2 approaches on the X-ray geometry as assessment of the computational protocol, which has then be used to evinced the importance of the outer coordination shell nature through organic ligand modelization. Magneto-structural correlations as function of internal degrees of freedom for isotropic and anisotropic exchange contributions are also presented, outlining for the first time the extremely rapidly changing nature of the anisotropic exchange coupling.

Molecular insights on the dynamic stability of peptide nucleic acid functionalized carbon and boron nitride nanotubes

2021 ◽  
Vol 23 (1) ◽  
pp. 219-228
Author(s):  
Nabanita Saikia ◽  
Mohamed Taha ◽  
Ravindra Pandey
Keyword(s):  
Nucleic Acid ◽  
Boron Nitride ◽  
Nucleic Acids ◽  
Dynamic Stability ◽  
Peptide Nucleic Acid ◽  
Rational Design ◽  
Peptide Nucleic Acids ◽  
Boron Nitride Nanotubes ◽  
Molecular Hybrids ◽  
Single Wall Nanotubes

The rational design of self-assembled nanobio-molecular hybrids of peptide nucleic acids with single-wall nanotubes rely on understanding how biomolecules recognize and mediate intermolecular interactions with the nanomaterial's surface.

Optimizing electron density of nickel sulfide electrocatalysts through sulfur vacancy engineering for alkaline hydrogen evolution

2020 ◽  
Vol 8 (35) ◽  
pp. 18207-18214
Author(s):  
Dongbo Jia ◽  
Lili Han ◽  
Ying Li ◽  
Wenjun He ◽  
Caichi Liu ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Electron Density ◽  
Rational Design ◽  
Nickel Sulfide ◽  
Catalytic Performance ◽  
Sulfide Catalysts ◽  
Sulfur Vacancy

A novel, rational design for porous S-vacancy nickel sulfide catalysts with remarkable catalytic performance for alkaline HER.

Rational design of annotine analogues with increased inhibitory activity towards acetylcholinesterase

Planta Medica ◽  
2016 ◽  
Vol 81 (S 01) ◽  
pp. S1-S381
Author(s):  
ES Halldorsdottir ◽  
S Oddsson ◽  
AM Einarsdottir ◽  
B Eiriksdottir ◽  
NM Kowal ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
Rational Design

Anticoagulant Activity of Hirulog™, a Direct Thrombin Inhibitor, in Humans

1993 ◽  
Vol 69 (02) ◽  
pp. 157-163 ◽  
Author(s):  
Irving Fox ◽  
Adrian Dawson ◽  
Peter Loynds ◽  
Jane Eisner ◽  
Kathleen Findlen ◽  
...  
Keyword(s):  
Rational Design ◽  
Therapeutic Potential ◽  
Anticoagulant Activity ◽  
Subcutaneous Administration ◽  
Direct Thrombin Inhibitor ◽  
Controlled Study ◽  
Thrombin Inhibitor ◽  
Thrombin Time ◽  
Thrombotic Disease ◽  
Dose Dependent

SummaryHirulog™ (BG8967) is a direct thrombin inhibitor built by rational design using the protein hirudin as a model (Maraganore et al. [1990]; Biochemistry 29: 7095–101). In order to evaluate the therapeutic potential for hirulog in the management of thrombotic disease, the tolerability and anticoagulant activity of the agent were examined in a study of human volunteers.In a randomized, placebo-controlled study (n = 54), the intravenous infusion of hirulog over 15 min showed a rapid, dose-dependent prolongation of activated partial thromboplastin time (APTT), prothrombin time (PT), and thrombin time (TT). There was a corresponding dose-dependent increase in plasma hirulog levels. The peptide was rapidly cleared with a half-life of 36 min and a total body clearance rate for the peptide of 0.43 1 kg−1 h−1. Similar activity was observed following subcutaneous injection but with sustained pharmacodynamic and pharmacokinetic behavior. There was a significant correlation between pharmacokinetic and pharmacodynamic variables for both intravenous (r = 0.8, p <0.001) and subcutaneous administration (r = 0.7, p = 0.002).To evaluate the possible interactions of aspirin on the tolerability and anticoagulant activity of intravenous hirulog, a cross-over design was employed in eight subjects. Aspirin administration did not modify the peptide’s activity. At the administered dose of 0.6 mg kg−1 h−1 for 2 h, hirulog infusion prolonged APTT from 230 to 260% baseline. The infusion of hirulog in subjects who had received aspirin was not associated with any significant changes in the template bleeding time.The final phase of the study examined the activity and tolerability of hirulog in ten subjects during prolonged intravenous infusions for up to 24 h. The peptide (0.3 mg kg−1 h−1) exhibited sustained anticoagulant activity with no evidence for a cumulative effect. During hirulog infusion, APTT was prolonged from 210 to 250% baseline.In all phases of the study, hirulog administration was generally well-tolerated.Our observations show that hirulog is an active antithrombin agent with excellent tolerability in humans. As a direct thrombin inhibitor, hirulog provides a novel approach for the management of thrombotic disease.

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