I. Kuprov

发表

Exact NMR simulation of protein-size spin systems using tensor train formalism

D. Savostyanov, S. Dolgov, J. Werner, 2014, 1402.4516.

Deep neural network processing of DEER data

Gunnar Jeschke, Ilya Kuprov, I. Kuprov, 2018, Science Advances.

THE EUROPEAN PHYSICAL JOURNAL D Training Schrödinger ’ s cat : quantum optimal control Strategic report on current status , visions and goals for research in Europe

U. Boscain, R. Kosloff, S. Glaser, 2015 .

Second order gradient ascent pulse engineering.

S. Glaser, S. Schirmer, I. Kuprov, 2011, Journal of magnetic resonance.

Feedback control optimisation of ESR experiments.

Ilya Kuprov, Christiane R Timmel, I. Kuprov, 2017, Journal of magnetic resonance.

Polynomially scaling spin dynamics simulation algorithm based on adaptive state-space restriction.

Ilya Kuprov, I. Kuprov, P. Hore, 2007, Journal of magnetic resonance.

Chemical compass model of avian magnetoreception

Ilya Kuprov, Devens Gust, P. J. Hore, 2008, Nature.

Heteronuclear transfers from labile protons in biomolecular NMR: Cross polarization, revisited.

L. Frydman, I. Kuprov, Jihyun Kim, 2021, Journal of magnetic resonance.

Optimal control of mirror pulses for cold-atom interferometry

T. Freegarde, I. Kuprov, D. Goodwin, 2018, Physical Review A.

Variable angle NMR spectroscopy and its application to the measurement of residual chemical shift anisotropy.

I. Kuprov, S. Grage, A. Ulrich, 2011, Journal of magnetic resonance.

Auxiliary matrix formalism for interaction representation transformations, optimal control, and spin relaxation theories.

Ilya Kuprov, D L Goodwin, I. Kuprov, 2015, The Journal of chemical physics.

High-field solution state DNP using cross-correlations.

L. Frydman, I. Kuprov, M. Concilio, 2020, Journal of magnetic resonance.

PARASHIFT Probes: Solution NMR and X-ray Structural Studies of Macrocyclic Ytterbium and Yttrium Complexes.

I. Kuprov, J. Aguilar, D. Yufit, 2017, Inorganic chemistry.

Lanthanide Complexes as Paramagnetic Probes for 19F Magnetic Resonance

I. Kuprov, D. Parker, Peter Harvey, 2012 .

Minimising conformational bias in fluoroprolines through vicinal difluorination.

Davy Sinnaeve, I. Kuprov, B. Kieffer, 2018, Chemical communications.

Quantum mechanical MRI simulations: Solving the matrix dimension problem

I. Kuprov, Ahmed J Allami, M. Concilio, 2019, Science Advances.

Separating the coherence transfer from chemical shift evolution in high‐resolution pure shift COSY NMR

I. Kuprov, J. Aguilar, A. Kenwright, 2018, Magnetic resonance in chemistry : MRC.

Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra.

I. Kuprov, M. Krzystyniak, G. T. P. Charnock, 2011, Journal of magnetic resonance.

Long-lived nuclear spin states far from magnetic equivalence.

Malcolm H Levitt, Ilya Kuprov, Giuseppe Pileio, 2015, Physical chemistry chemical physics : PCCP.

Multiple decoherence-free states in multi-spin systems.

I. Kuprov, P. Hore, H. J. Hogben, 2011, Journal of magnetic resonance.

Long-lived nuclear singlet order in near-equivalent 13C spin pairs.

I. Kuprov, M. Levitt, L. Brown, 2012, Journal of the American Chemical Society.

Benchmark Test and Guidelines for DEER/PELDOR Experiments on Nitroxide-Labeled Biomolecules.

J. Freed, I. Kuprov, Sharon Ruthstein, 2021, Journal of the American Chemical Society.

Toroidal optical transitions in hydrogen-like atoms

N. Zheludev, I. Kuprov, D. Wilkowski, 2022, Science advances.

H line width dependence on MAS speed in solid state NMR – Comparison of experiment and simulation

I. Kuprov, A. Samoson, R. Witter, 2018 .

1H line width dependence on MAS speed in solid state NMR - Comparison of experiment and simulation.

I. Kuprov, A. Samoson, R. Witter, 2018, Journal of magnetic resonance.

Theoretical analysis of scalar relaxation in 13C-DNP in liquids

I. Kuprov, T. Orlando, M. Hiller, 2022, Journal of Magnetic Resonance Open.

Design Principles and Theory of Paramagnetic Fluorine-Labelled Lanthanide Complexes as Probes for 19F Magnetic Resonance: A Proof-of-Concept Study

A. Blamire, M. Botta, I. Kuprov, 2009 .

Spin system trajectory analysis under optimal control pulses.

I. Kuprov, 2012, Journal of magnetic resonance.

Efficient simulation of ultrafast magnetic resonance experiments.

I. Kuprov, C. van Heijenoort, Jean-Nicolas Dumez, 2017, Physical chemistry chemical physics : PCCP.

Parallel density matrix propagation in spin dynamics simulations.

I. Kuprov, Luke J. Edwards, 2011, The Journal of chemical physics.

On the accuracy of the state space restriction approximation for spin dynamics simulations.

I. Kuprov, W. Köckenberger, A. V. D. Drift, 2011, The Journal of chemical physics.

Diagonalization-free implementation of spin relaxation theory for large spin systems.

I. Kuprov, 2010, Journal of magnetic resonance.

Auxiliary matrix formalism for interaction representation transformations, optimal control, and spin relaxation theories.

I. Kuprov, D. Goodwin, 2015, The Journal of chemical physics.

Second order gradient ascent pulse engineering.

S. Glaser, S. Schirmer, P. D. Fouquieres, 2011, Journal of magnetic resonance.

Time domain simulation of Gd3+-Gd3+ distance measurements by EPR.

I. Kuprov, Nurit Manukovsky, D. Goldfarb, 2017, The Journal of chemical physics.

A standard format and a graphical user interface for spin system specification.

I. Kuprov, G. T. P. Charnock, A. Biternas, 2013, Journal of magnetic resonance.

The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells

Lars V. Schäfer, M. Seeger, D. Januliene, 2022, Science advances.

19F NMR based pH probes: lanthanide(III) complexes with pH-sensitive chemical shifts.

I. Kuprov, A. Kenwright, D. Parker, 2008, Chemical communications.

Observability of paramagnetic NMR signals at over 10 000 ppm chemical shifts

I. Kuprov, A. Schnegg, L. Gade, 2021 .

Fokker-Planck formalism in magnetic resonance simulations.

I. Kuprov, 2016, Journal of magnetic resonance.

Chromophore structure in the photocycle of the cyanobacterial phytochrome Cph1.

R. Dwek, M. Wormald, I. Kuprov, 2006, Biophysical journal.

A partial differential equation for pseudocontact shift.

I. Kuprov, G. T. P. Charnock, 2014, Physical chemistry chemical physics : PCCP.

Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra.

I. Kuprov, M. Krzystyniak, G. T. P. Charnock, 2011, Journal of magnetic resonance (San Diego, Calif. 1997 : Print).

Grid-free powder averages: on the applications of the Fokker-Planck equation to solid state NMR.

D. Savostyanov, I. Kuprov, A. Nevzorov, 2013, Journal of magnetic resonance.

Polynomially scaling spin dynamics simulation algorithm based on adaptive state-space restriction.

I. Kuprov, P. Hore, Nicola Wagner-Rundell, 2007, Journal of magnetic resonance.

How the Ligand Field in Lanthanide Coordination Complexes Determines Magnetic Susceptibility Anisotropy, Paramagnetic NMR Shift, and Relaxation Behavior

I. Kuprov, N. Chilton, D. Parker, 2020, Accounts of chemical research.

Probing the structure, conformation, and stereochemical exchange in a family of lanthanide complexes derived from tetrapyridyl-appended cyclen.

I. Kuprov, A. Kenwright, S. Faulkner, 2010, Inorganic chemistry.

Spatially encoded 2D and 3D diffusion-ordered NMR spectroscopy.

I. Kuprov, C. van Heijenoort, Jean-Nicolas Dumez, 2017, Chemical communications.

14N overtone NMR under MAS: Signal enhancement using cross-polarization methods.

I. Kuprov, P. Williamson, M. Carravetta, 2019, Journal of magnetic resonance.

Analytical treatment of Adiabatic Fast Passage

R. Konrat, R. Auer, K. Kloiber, 2011 .

Photoionization of TMPD in DMSO solution: mechanism and magnetic field effects

I. Kuprov, C. Timmel, P. Hore, 2006 .

Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry.

Ilya Kuprov, I. Kuprov, P. Hore, 2010, The Journal of chemical physics.

Analysis of the spin-polarized electron spin echo of the [P700+ A1-] radical pair of photosystem I indicates that both reaction center subunits are competent in electron transfer in cyanobacteria, green algae, and higher plants.

S. Santabarbara, I. Kuprov, P. Hore, 2006, Biochemistry.

Synthesis and Conformational Properties of 3,4-Difluoro-l-prolines.

Davy Sinnaeve, I. Kuprov, B. Kieffer, 2019, The Journal of organic chemistry.

Scalar Cross-Relaxation Detected in the NOESY Spectra of Oxazolidines and Thiazolidines.

I. Kuprov, T. Claridge, M. Moloney, 2016, The Journal of organic chemistry.

Heterometallic Zn3 Ln3 Ensembles Containing (μ6 -CO3 ) Ligand and Triangular Disposition of Ln3+ ions: Analysis of Single-Molecule Toroic (SMT) and Single-Molecule Magnet (SMM) Behavior.

W. Wernsdorfer, I. Kuprov, E. Colacio, 2017, Chemistry.

A computational study of vicinal fluorination in 2,3-difluorobutane: implications for conformational control in alkane chains.

J. Essex, I. Kuprov, Chris-Kriton Skylaris, 2015, Chemistry.

Transmembrane exchange of fluorosugars: characterization of red cell GLUT1 kinetics using 19F NMR

P. Kuchel, I. Kuprov, Dmitry Shishmarev, 2018, bioRxiv.

Increasing the sensitivity of time-resolved photo-CIDNP experiments by multiple laser flashes and temporary storage in the rotating frame.

I. Kuprov, M. Goez, P. Hore, 2005, Journal of magnetic resonance.

Uniform illumination of optically dense NMR samples.

I. Kuprov, P. Hore, 2004, Journal of magnetic resonance.

Conformational analysis of small organic molecules using NOE and RDC data: A discussion of strychnine and α-methylene-γ-butyrolactone.

I. Kuprov, C. Thiele, Luke J. Edwards, 2015, Journal of magnetic resonance.

(14)N overtone transition in double rotation solid-state NMR.

I. Kuprov, P. Williamson, L. Brown, 2015, Physical chemistry chemical physics : PCCP.

Rationalization of Anomalous Pseudocontact Shifts and Their Solvent Dependence in a Series of C3-Symmetric Lanthanide Complexes.

I. Kuprov, E. McInnes, Steven G Worswick, 2017, Journal of the American Chemical Society.

Spinach--a software library for simulation of spin dynamics in large spin systems.

Ilya Kuprov, G T P Charnock, I. Kuprov, 2011, Journal of magnetic resonance.

Neural networks in pulsed dipolar spectroscopy: A practical guide.

I. Kuprov, G. Jeschke, D. Goldfarb, 2021, Journal of magnetic resonance.

Neural network interpretation using descrambler groups

Ilya Kuprov, Jake L. Amey, Jake Keeley, 2019, Proceedings of the National Academy of Sciences.

Neural network wiretaps

Ilya Kuprov, Jake L. Amey, Jake Amey, 2019, 1912.01498.

Quantum mechanical simulation of solid effect dynamic nuclear polarisation using Krylov-Bogolyubov time averaging and a restricted state-space.

I. Kuprov, W. Köckenberger, A. Karabanov, 2012, Physical chemistry chemical physics : PCCP.

Chemically Induced Dynamic Nuclear Polarization of 19F Nuclei

I. Kuprov, 2006, physics/0604156.

Spin relaxation effects in photochemically induced dynamic nuclear polarization spectroscopy of nuclei with strongly anisotropic hyperfine couplings.

Timothy D. Craggs, I. Kuprov, S. Jackson, 2007, Journal of the American Chemical Society.

Aromatic 19F-13C TROSY: A background-free approach to probe biomolecular structure, function and dynamics

C. Anklin, G. Wagner, I. Kuprov, 2019, Nature Methods.

Anomalous Nuclear Overhauser Effects in Carbon-Substituted Aziridines: Scalar Cross-Relaxation of the First Kind

I. Kuprov, T. Claridge, B. Odell, 2015, Angewandte Chemie.

Using molecular dynamics trajectories to predict nuclear spin relaxation behaviour in large spin systems.

J. Prestegard, I. Kuprov, J. Glushka, 2020, Journal of magnetic resonance.

19F NMR studies of the native and denatured states of green fluorescent protein.

Timothy D. Craggs, I. Kuprov, S. Jackson, 2006, Journal of the American Chemical Society.

Fluorine NMR study of proline-rich sequences using fluoroprolines

Davy Sinnaeve, I. Kuprov, B. Kieffer, 2021, Magnetic Resonance.

Design principles and theory of paramagnetic fluorine-labelled lanthanide complexes as probes for (19)F magnetic resonance: a proof-of-concept study.

A. Blamire, M. Botta, I. Kuprov, 2010, Chemistry.

Quantitative analysis of 14N quadrupolar coupling using 1H detected 14N solid-state NMR.

I. Kuprov, P. Williamson, J. Jarvis, 2019, Physical chemistry chemical physics : PCCP.

Indirect detection of 10B (I = 3) overtone NMR at very fast magic angle spinning.

I. Kuprov, Y. Nishiyama, N. Duong, 2018, Journal of magnetic resonance.

Measurement of 14N quadrupole couplings in biomolecular solids using indirect-detection 14N solid-state NMR with DNP.

I. Kuprov, M. Lelli, P. Williamson, 2017, Chemical communications.

14N overtone NMR under MAS: signal enhancement using symmetry-based sequences and novel simulation strategies† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c4cp03994g Click here for additional data file.

I. Kuprov, I. Heinmaa, P. Williamson, 2015, Physical Chemistry Chemical Physics.

Strategies for 1H‐Detected Dynamic Nuclear Polarization Magic‐Angle Spinning NMR Spectroscopy

I. Kuprov, Subhradip Paul, P. Williamson, 2020, Chemistry.

Training Schrödinger’s cat: quantum optimal control

Christiane P. Koch, Frank K. Wilhelm, Ugo Boscain, 2015, 1508.00442.

Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software.

I. Kuprov, P. Hore, Nicola Wagner-Rundell, 2007, Journal of magnetic resonance.

Biselective pulses for large-area atom interferometry

T. Freegarde, I. Kuprov, J. Saywell, 2020, 2004.12147.

Optimal control of Raman pulse sequences for atom interferometry

T. Freegarde, I. Kuprov, M. Belal, 2020, Journal of Physics B: Atomic, Molecular and Optical Physics.

Optimized Raman pulses for atom interferometry

T. Freegarde, I. Kuprov, M. Belal, 2019, 1911.08789.

Combining Molecular and Spin Dynamics Simulations with Solid-State NMR: A Case Study of Amphiphilic Lysine-Leucine Repeat Peptide Aggregates.

G. Drobny, I. Kuprov, J. Pfaendtner, 2019, The journal of physical chemistry. B.

Efficient state-symmetric beamsplitters and mirrors for atom interferometers using optimized pulses

T. Freegarde, I. Kuprov, J. Saywell, 2022, Journal of Physics B: Atomic, Molecular and Optical Physics.

Can optimised pulses improve the sensitivity of atom interferometers?

Tim Freegarde, Ilya Kuprov, Jack Saywell, 2021, Other Conferences.

Modified Newton-Raphson GRAPE methods for optimal control of spin systems.

Ilya Kuprov, D L Goodwin, I. Kuprov, 2015, The Journal of chemical physics.

Periodic trends and hidden dynamics of magnetic properties in three series of triazacyclononane lanthanide complexes.

M. Botta, I. Kuprov, F. Carniato, 2019, Dalton transactions.

Nuclear Magnetic Resonance of Hydrogen Molecules Trapped inside C70 Fullerene Cages

N. Turro, I. Kuprov, I. Heinmaa, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Quantum mechanical NMR simulation algorithm for protein-size spin systems.

D. Savostyanov, I. Kuprov, Donghan Lee, 2014, Journal of magnetic resonance.

Beyond Bleaney's Theory: Experimental and Theoretical Analysis of Periodic Trends in Lanthanide-Induced Chemical Shift.

I. Kuprov, C. Geraldes, D. Parker, 2017, Angewandte Chemie.

Modified Newton-Raphson methods for optimal control of quantum systems

Ilya Kuprov, David Goodwin, I. Kuprov, 2015 .

Novel pulse sequences for time-resolved photo-CIDNP

I. Kuprov, M. Goez, P. Hore, 2006 .

Large‐scale NMR simulations in liquid state: A tutorial

I. Kuprov, 2017, Magnetic resonance in chemistry : MRC.

Benchmarking NMR experiments: a relational database of protein pulse sequences.

Russell R P Senthamarai, Ilya Kuprov, Konstantin Pervushin, 2010, Journal of magnetic resonance.

Lanthanide-induced relaxation anisotropy.

I. Kuprov, C. Geraldes, N. Chilton, 2018, Physical chemistry chemical physics : PCCP.

Spinach A Software Library for Simulation of Spin Dynamics in Large Spin Systems

I. Kuprov, P. Hore, M. Krzystyniak, 2012 .

Simulation and design of shaped pulses beyond the piecewise-constant approximation

I. Kuprov, M. Carravetta, Uluk Rasulov, 2023, Journal of magnetic resonance.

Model-free extraction of spin label position distributions from pseudocontact shift data† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc03736d Click here for additional data file.

D. Häussinger, I. Kuprov, G. Jeschke, 2017, Chemical science.

Pseudocontact shifts from mobile spin labels.

I. Kuprov, E. Suturina, 2016, Physical chemistry chemical physics : PCCP.

Mathematical treatment of adiabatic fast passage pulses for the computation of nuclear spin relaxation rates in proteins with conformational exchange

R. Konrat, R. Auer, K. Kloiber, 2011, Journal of biomolecular NMR.

Constructive quantum interference in a bis-copper six-porphyrin nanoring

I. Kuprov, H. Anderson, C. Timmel, 2017, Nature Communications.

Bidirectional electron transfer in photosystem I: determination of two distances between P700+ and A1- in spin-correlated radical pairs.

S. Santabarbara, I. Kuprov, S. Purton, 2005, Biochemistry.

Directionality of electron-transfer reactions in photosystem I of prokaryotes: universality of the bidirectional electron-transfer model.

S. Santabarbara, I. Kuprov, S. Purton, 2010, The journal of physical chemistry. B.

Neural networks in double electron-electron resonance: a practical guide

I. Kuprov, G. Jeschke, D. Goldfarb, 2021 .

Aromatic 19F-13C TROSY: A background-free approach to probe biomolecular structure, function and dynamics

C. Anklin, G. Wagner, I. Kuprov, 2019, Nature Methods.

Using Paramagnetism to Slow Down Nuclear Relaxation in Protein NMR.

G. Otting, I. Kuprov, Choy-Theng Loh, 2016, The journal of physical chemistry letters.

Derivatives of spin dynamics simulations.

Ilya Kuprov, I. Kuprov, C. Rodgers, 2009, The Journal of chemical physics.

J-Driven dynamic nuclear polarization for sensitizing high field solution state NMR.

L. Frydman, I. Kuprov, M. Concilio, 2021, Physical chemistry chemical physics : PCCP.

Enantioselective binding of a lanthanide(III) complex to human serum albumin studied by 1H STD NMR techniques.

I. Kuprov, C. Geraldes, D. Parker, 2011, Organic & biomolecular chemistry.

Destination state screening of active spaces in spin dynamics simulations.

I. Kuprov, M. Krzystyniak, Luke J. Edwards, 2011, Journal of magnetic resonance.

Multiple decoherence-free states in multi-spin systems.

I. Kuprov, P. Hore, Hannah J. Hogben, 2011, Journal of magnetic resonance.

Polynomially scaling spin dynamics II: further state-space compression using Krylov subspace techniques and zero track elimination.

Ilya Kuprov, I. Kuprov, 2008, Journal of magnetic resonance.

Diagonalization-free implementation of spin relaxation theory for large spin systems.

I. Kuprov, 2010, Journal of magnetic resonance (San Diego, Calif. 1997 : Print).

Defeating the matrix.

Ilya Kuprov, I. Kuprov, 2019, Journal of magnetic resonance.

Chemically amplified 19F-1H nuclear Overhauser effects.

I. Kuprov, P. Hore, 2004, Journal of magnetic resonance.

Quantifying the exchange coupling in linear copper porphyrin oligomers.

I. Kuprov, H. Anderson, C. Timmel, 2017, Physical chemistry chemical physics : PCCP.

Understanding J-Modulation during Spatial Encoding for Sensitivity-Optimized Ultrafast NMR Spectroscopy.

I. Kuprov, S. Akoka, Jean-Nicolas Dumez, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Toroidal optical activity

D. Tsai, N. Zheludev, I. Kuprov, 2015, 1508.06192.

Nuclear Magnetic Resonance of Hydrogen Molecules Trapped inside C 70 Fullerene Cages

N. Turro, I. Kuprov, I. Heinmaa, 2013 .

Toroidal circular dichroism

Din Ping Tsai, Ilya Kuprov, Vassili A. Fedotov, 2016 .

Spin: From Basic Symmetries to Quantum Optimal Control

I. Kuprov, 2023 .