Results 11 to 20 of about 10,775,451 (214)

Modeling stochastic chemical kinetics on quantum computers [PDF]

The Journal of Chemical Physics
The Chemical Master Equation (CME) provides a highly accurate yet extremely resource-intensive representation of stochastic chemical reaction networks and their kinetics due to the exponential scaling of its possible states with the number of reacting species.
Tilas Kabengele, Yash M. Lokare, J. B. Marston, Brenda M. Rubenstein   +3 more
core   +4 more sources

The computer quantum chemical modeling of basic magnesium carbonate stabilized by biopolymers

Современная наука и инновации
As part of this work, computer quantum chemical modeling of the stabilization of basic magnesium carbonate by biopolymer molecules: hydroxyethylcellulose, methylcellulose, chitosan and hyaluronic acid was carried out.
A. V. Blinov, A. A. Gvozdenko, A. B. Golik, M. A. Kolodkin, M. A. Pirogov   +4 more
doaj   +2 more sources

Quantum Chemical Modeling of Binuclear Zinc Enzymes [Elektronisk resurs]

, 2008
In the present thesis, the reaction mechanisms of several di-zinc hydrolases have been explored using quantum chemical modeling of the enzyme active sites. The studied enzymes are phosphotriesterase (PTE), aminopeptidase from Aeromonas proteolytica (AAP),
Chen, Shilu,, Himo, Fahmi,, De Gioia, Luca,   +2 more
core   +9 more sources

Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz [PDF]

Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy intermediate-scale quantum (NISQ) devices.
Zeng, Xiongzhi, Zhang, Huili, Zhang, Shizheng, Liu, Pei, Linghu, Kehuan, Cui, Jiangyu, Cai, Xiaoxia, Liu, Jie, Li, Zhenyu, Yang, Jinlong   +9 more
core   +4 more sources

Data-Driven Modeling of S0 -> S1 Excitation Energy in the BODIPY Chemical Space: High-Throughput Computation, Quantum Machine Learning, and Inverse Design [PDF]

The Journal of chemical physics, 2021
Derivatives of BODIPY are popular fluorophores due to their synthetic feasibility, structural rigidity, high quantum yield, and tunable spectroscopic properties. While the characteristic absorption maximum of BODIPY is at 2.5 eV, combinations of functional groups and substitution sites can shift the peak position by +/- 1 eV.
Gupta, Amit, Chakraborty, Sabyasachi, Ghosh, Debashree, Ramakrishnan, Raghunathan   +3 more
openaire   +4 more sources

Using the qubus for quantum computing [PDF]

, 2011
In this thesis I explore using the qubus for quantum computing. The qubus is an architecture of quantum computing, where a continuous variable ancilla is used to generate operations between matter qubits. I concentrate on using the qubus for two purposes
Brown, Katherine Louise
core   +6 more sources

Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models

, 2022
Efficient methods for searching the chemical space of molecular compounds are needed to automate and accelerate the design of new functional molecules such as pharmaceuticals. Given the high cost in both resources and time for experimental efforts, computational approaches play a key role in guiding the selection of promising molecules for further ...
Andrew E. Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini   +7 more
openaire   +2 more sources

DETERMINATION OF OPTIMAL PARAMETERS FOR SYNTHESIS OF SILVER NANOPARTICLES STABILIZED WITH POLYETHYLENE GLYCOL

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2021
Within the framework of this work, the results are presented of a study of the effect of the concentrations of the stabilizer and precursor on the synthesis of silver nanoparticles.
A.V. Blinov, A.A. Gvozdenko, А.A. Blinova, A.V. Kobina, A.B. Golik, D.G. Maglakelidze, O.K. Vishnitskaya   +6 more
doaj   +1 more source

Computational Studies on the Interaction of Organophosphorus Pesticides with Acetylcholinesterase and Butyrylcholinesterase: Quantum Chemical Cluster Model and HSAB Approaches

Crystals, 2023
In the present study, the interaction between organophosphorus pesticides and cholinesterase enzymes was investigated by quantum chemical cluster model and hard-soft acid-base (HSAB) approaches. The computational results of the equilibrium structure and reaction enthalpy were used to decipher the mechanism of organophosphorus pesticides coumaphos ...
Shu-Chun Chi, Chia Ming Chang
openaire   +2 more sources

Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations [PDF]

Entropy, 2014
The spectroscopic features of the multilayer honeycomb model of structured water are analyzed on theoretical grounds, by using high-level ab initio quantum-chemical methodologies, through model systems built by two fused hexagons of water molecules: the monomeric system [H19O10], in different oxidation states (anionic and neutral species). The findings
Javier Segarra-Martí, Daniel Roca-Sanjuán, Manuela Merchán   +2 more
openaire   +3 more sources