Highly efficient quantum spin dynamics simulation algorithms

Highly efficient quantum spin dynamics simulation algorithms

<p> Spin dynamics simulations are used to gain insight into important magnetic resonance experiments in the fields of chemistry, biochemistry, and physics. Presented in this thesis are investigations into how to accelerate these simulations by making them more efficient. </p> <p>...

Cur síos iomlán

Sonraí bibleagrafaíochta
Príomhchruthaitheoir:	Edwards, L
Rannpháirtithe:	Kuprov, I
Formáid:	Tráchtas
Teanga:	English
Foilsithe / Cruthaithe:	2014
Ábhair:	Computational chemistry Applications and algorithms NMR spectroscopy Physical & theoretical chemistry

Míreanna comhchosúla

Simulation of coherence selection by pulsed field gradients in liquid-state NMR using an auxiliary matrix formalism
de réir: Edwards, L
Foilsithe / Cruthaithe: (2014)

Computational spin dynamics and visualisation of large spin systems
de réir: Charnock, G, et al.
Foilsithe / Cruthaithe: (2012)

Coherent spin dynamics of radical pairs in weak magnetic fields
de réir: Hogben, H
Foilsithe / Cruthaithe: (2011)

Simulation studies of recombination kinetics and spin dynamics in radiation chemistry
de réir: Agarwal, A
Foilsithe / Cruthaithe: (2011)

Spin relaxation effects in photochemically induced dynamic nuclear polarization spectroscopy of nuclei with strongly anisotropic hyperfine couplings.
de réir: Kuprov, I, et al.
Foilsithe / Cruthaithe: (2007)

Nuclear magnetic resonance data processing methods
de réir: Jones, J, et al.
Foilsithe / Cruthaithe: (1992)

Reduced dimensionality quantum dynamics of chemical reactions
de réir: Remmert, S
Foilsithe / Cruthaithe: (2011)

Coherent transient spectroscopy with quantum cascade lasers
de réir: Kirkbride, JMR
Foilsithe / Cruthaithe: (2014)

Spin dynamics calculations applied to systems of potential biological significance
de réir: Player, TC
Foilsithe / Cruthaithe: (2021)

Spin-selective reactions of radical pairs act as quantum measurements
de réir: Jones, J, et al.
Foilsithe / Cruthaithe: (2010)

Investigations of open-shell open-shell Van der Waals complexes
de réir: Economides, G
Foilsithe / Cruthaithe: (2013)

Quantum master equations for spin chemistry
de réir: Fay, T
Foilsithe / Cruthaithe: (2020)

Prediction of NMR J-coupling in condensed matter
de réir: Green, T
Foilsithe / Cruthaithe: (2014)

Algorithm development in computational chemistry
de réir: Cutress, I
Foilsithe / Cruthaithe: (2011)

Quantum and optical dynamics of matter for nanotechnology /
de réir: Putz, Mihai V., author
Foilsithe / Cruthaithe: (2014)

Spin-selective chemical reactions in radical pair magnetoreception
de réir: Lau, J, et al.
Foilsithe / Cruthaithe: (2014)

Propagators in quantum chemistry /
de réir: 344820 Linderberg, Jan, et al.
Foilsithe / Cruthaithe: (1973)

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
de réir: Duan, Chenru, et al.
Foilsithe / Cruthaithe: (2020)

Solving the Trivial Crossing Problem While Preserving the Nodal Symmetry of the Wave Function
de réir: Lee, Elizabeth M. Y., et al.
Foilsithe / Cruthaithe: (2020)

Group theoretical techniques in quantum chemistry /
de réir: Chisholm, C. D. H., author 387983
Foilsithe / Cruthaithe: (1976)

Quantum information and computation for chemistry (vol. 154) /
de réir: Kais, Sabre
Foilsithe / Cruthaithe: (2014)

Coherent transfer between electron and nuclear spin qubits and their decoherence properties
de réir: Brown, R
Foilsithe / Cruthaithe: (2012)

High resolution spectroscopy of open shell clusters
de réir: Dennis, C, et al.
Foilsithe / Cruthaithe: (1997)

Theoretical studies of tunnel-coupled double quantum dots
de réir: Jayatilaka, FW
Foilsithe / Cruthaithe: (2013)

Applications of optical-cavity-based spectroscopic techniques in the condensed phase
de réir: Li, J
Foilsithe / Cruthaithe: (2014)

Analysis of small volume liquid samples using cavity enhanced absorption spectroscopies
de réir: Rushworth, CM
Foilsithe / Cruthaithe: (2012)

Unified quantum theory of electrochemical kinetics by coupled ion–electron transfer
de réir: Bazant, Martin Z.
Foilsithe / Cruthaithe: (2024)

First-principles calculations of NMR parameters for materials applications
de réir: Lynch, C
Foilsithe / Cruthaithe: (2017)

Experimental physical chemistry /
de réir: 459258 Das, R. C., et al.
Foilsithe / Cruthaithe: (1983)

Practical physical chemistry/
de réir: 442547 Findlay, Alexander
Foilsithe / Cruthaithe: (1954)

Practical physical chemistry/
de réir: 442547 Findlay, Alexander, et al.
Foilsithe / Cruthaithe: (1973)

Introduction to computational chemistry /
de réir: 290797 Jensen, Frank
Foilsithe / Cruthaithe: (1999)

Essentials of computational chemistry : theories and models /
de réir: Cramer, Christopher J., 1961-
Foilsithe / Cruthaithe: (2004)

International Union of Pure and Applied Chemistry. Division of Physical chemistry : Commission on Physicochemical Symbols, Terminology and symbols in physical chemistry /
de réir: Mill, Ian
Foilsithe / Cruthaithe: (1988)

Manual of symbols and terminology for physicochemical quantities and units/
de réir: 4257 International Union of Pure and Applied Chemistry. Commission on Symbols, Terminology and Units
Foilsithe / Cruthaithe: (1979)

Introduction to computational chemistry /
de réir: 290797 Jensen, Frank
Foilsithe / Cruthaithe: (2007)

Quantities, units, and symbols in physical chemistry /
de réir: Mills, Ian (Ian M.), et al.
Foilsithe / Cruthaithe: (2007)

Magnetic field effects in chemical systems
de réir: Rodgers, C, et al.
Foilsithe / Cruthaithe: (2007)

The effects of electronic quenching on the collision dynamics of OH(A) with Kr and Xe
de réir: Perkins, T, et al.
Foilsithe / Cruthaithe: (2014)

Photoexcited state dynamics in carotenoids
de réir: Manawadu, D
Foilsithe / Cruthaithe: (2023)