Recent NMR papers from ACS, RSC, Wiley, Nature, Elsevier, Chemrxiv, Arxiv...

this list is updated daily from the rss feeds of the editors - the selection is made on NMR related key words... that could be enhanced ;-)
implemented from PaperBots by FX Coudert - many thanks
updated 2025-01-22 06:00:08

Electronic structure of ${\mathrm{CrO}}_{2}$ probed by NMR and DFT

Vojtěch Chlan, Anna A. Shmyreva, and Helena Štěpánková
PhysRevB.111.024415 link... found in rss feed
2025-01-21 10:00:00


Origin of low-field microwave absorption in metallic magnetic films evidenced in FeRh/Ta/GaAs

D. Nguyen Ba, G. Olivetti, T. Tremblais, I. Boventer, F. Vidal, J.-E. Duvauchelle, C. Gourdon, and L. Thevenard
PhysRevB.111.014426 link... found in rss feed
2025-01-21 10:00:00


Electronic structure of ${\mathrm{CrO}}_{2}$ probed by NMR and DFT

Vojtěch Chlan, Anna A. Shmyreva, and Helena Štěpánková
PhysRevB.111.024415 link... found in rss feed
2025-01-21 10:00:00


Origin of low-field microwave absorption in metallic magnetic films evidenced in FeRh/Ta/GaAs

D. Nguyen Ba, G. Olivetti, T. Tremblais, I. Boventer, F. Vidal, J.-E. Duvauchelle, C. Gourdon, and L. Thevenard
PhysRevB.111.014426 link... found in rss feed
2025-01-21 10:00:00


Heteroleptic “open ruthenocene” for deposition of Ru films from the gas phase

Roman Kultyshev,Ian Harkness,Daniel Berry,Hoi Jobson,Huw Marchbank,Tugce Eralp Erden,Laura Ashfield
Dalton Transaction link... found in rss feed
2025-01-21 00:00:00


Mn(II)-MOF Nanoparticle Conjugated with EOB-PEG as High-Performance Hepatobiliary-Specific MRI Contrast Agent

Gengshen Mo,Xingjiang Li,Yong Jian,Weiyuan Xu,Xinhui Xiao,Aiyi Chen,Yinghui Ding,Xin Jiang,Jianliang Shen,Lihai Fan,Zhiqiang Wang,Lixiong Dai
None link... found in rss feed
2025-01-20 00:00:00


Large temperature-dependent spin pumping in topological insulator–ferromagnet bilayers probed by ferromagnetic resonance spectroscopy

Suchetana Mukhopadhyay, Pratap Kumar Pal, Subhadip Manna, Chiranjib Mitra, and Anjan Barman
PhysRevApplied.23.014038 link... found in rss feed
2025-01-17 10:00:00


Characterization of Lipid Chain Order and Dynamics in Asymmetric Membranes by Solid-State NMR Spectroscopy

Oskar Engberg,Viola Döbel,Kathrin Engel,Daniel Huster
None link... found in rss feed
2025-01-17 00:00:00


Correlation Between NMR Coupling Constants and σ‐Donating Properties of N‐Heterocyclic Carbenes and Their Derivatives

Radhika Gupta, Gilles Frison
link... found in rss feed
2025-01-16 23:53:52


Magnetic chromatography improves colloidal and MRI attributes of magnetoliposomes enabling evaluation of the impact of size on bio-distribution in an in vivo model of pancreatic cancer

Cara Moloney,Tista Roy Chaudhuri,Robert M. Straubinger,Dermot F. Brougham
None link... found in rss feed
2025-01-08 00:00:00


Identification of novel triazolylquinoxaline-based metal complexes supported by experimental and virtual screenings

Laura Holzhauer,Vitalii Shekhovtsev,Cecilia Bruschi,Mathis Gunther,Olaf Fuhr,Patrick Hodapp,Claudia Bizzarri,Wolfgang Wenzel,Nicole Jung,Stefan Bräse
Dalton Transaction link... found in rss feed
2025-01-08 00:00:00


The speciation of phosphates adsorbed on γ-alumina revealed by 31P NMR, AIMD and machine learning

Adrian Hühn,Tao Jiang,Manuel Corral Valero,Mickaël Rivallan,Anne Lesage,Carine Michel,Pascal Raybaud
None link... found in rss feed
2025-01-07 00:00:00


Correlative Electron Paramagnetic Resonance Imaging and Atomic Force Microscopy of Lithium Deposited on Copper

Beatrice Wolff, Christian Hellenbrandt, Peter Jakes, Rüdiger-A. Eichel, Josef Granwehr, Florian Hausen
link... found in rss feed
2025-01-06 00:00:00


Effect of protonation induced distortions on the spectral properties and electronic structure of Octaphenylporphyrins: UV‐vis, electrochemical, VT‐NMR and ab initio studies

Nivedita Rana, Soni Kumari, Muniappan Sankar
link... found in rss feed
2024-12-23 10:01:03


Publisher Correction: Parahydrogen-enhanced magnetic resonance identification of intermediates in [Fe]-hydrogenase catalysis

Lukas Kaltschnee,Andrey N. Pravdivtsev,Manuel Gehl,Gangfeng Huang,Georgi L. Stoychev,Christoph Riplinger,Maximilian Keitel,Frank Neese,Jan-Bernd Hövener,Alexander A. Auer,Christian Griesinger,Seigo Shima,Stefan Glöggler
Nature Catalysis link... found in rss feed
2024-12-23 00:00:00


17O NMR Spectroscopy Reveals CO2 Speciation and Dynamics in Hydroxide‐Based Carbon Capture Materials

Benjamin J. Rhodes, Lars L. Schaaf, Mary E. Zick, Suzi M. Pugh, Jordon S. Hilliard, Shivani Sharma, Casey R. Wade, Phillip J. Milner, Gábor Csányi, Alexander C. Forse
link... found in rss feed
2024-12-16 00:00:00


Combining X-ray and NMR crystallography to explore the structural disorder in racemic propranolol hydrochloride

Łukasz Szeleszczuk,Kostas Bethanis,Elias Christoforides,Dariusz Maciej Pisklak
None link... found in rss feed
2024-12-16 00:00:00


Hierarchically porous composites containing mining tailings-based geopolymer and zeolite 13X: application for carbon dioxide sequestration

link... found in rss feed
2024-12-14 00:00:00


1-Ethyl-3-methylimidazolium dinitramide (EMImDN): a comprehensive study of synthesis, characterization, thermal behavior and hypergolicity

Bismi Basheer,Deepthi Thomas,Santhosh G.,Cherumuttathu H. Suresh,Vijayalakshmi K. P.,Benny K. George
NJ link... found in rss feed
2024-12-14 00:00:00


Evaluation of hydrogen storage in sandstone reservoirs using 1H nuclear magnetic resonance spectroscopy

Son T. Dang,Sidi Mamoudou,Chandra S. Rai,Tuan A. Ho
None link... found in rss feed
2024-12-12 00:00:00


Big data and simulations in NMR crystallography: general discussion

Sharon E. Ashbrook,Gregory J. O. Beran,Jan Blahut,Frédéric Blanc,Carlos Bornes,Lee Brammer,Steven P. Brown,Thibault Charpentier,Martin Dračínský,Marta K. Dudek,Lyndon Emsley,Carl H. Fleischer,Andrew L. Goodwin,Angela F. Harper,Kenneth D. M. Harris,Paul Hodgkinson,Michael A. Hope,Colan E. Hughes,Simone S. Köcher,Zhiyuan Li,Andrew J. Morris,Leonard J. Mueller,Sten O. Nilsson Lill,Sarah L. Price,Benjamin J. Rhodes,Daria Torodii
None link... found in rss feed
2024-12-06 00:00:00


Generating models that describe complex disorder: general discussion

Sharon E. Ashbrook,Frédéric Blanc,Steven P. Brown,Thibault Charpentier,Martin Dracinsky,Marta K. Dudek,Lyndon Emsley,Christel Gervais,Andrew L. Goodwin,Gillian R. Goward,John Griffin,Angela F. Harper,Kenneth D. M. Harris,Paul Hodgkinson,Jacob B. Holmes,Michael A. Hope,Colan E. Hughes,Simone S. Köcher,Zhiyuan Li,Sten O. Nilsson Lill,Céline Merlet,Andrew J. Morris,Leonard J. Mueller,Sarah L. Price,Benjamin J. Rhodes,Heitor S. Seleghini
None link... found in rss feed
2024-12-05 00:00:00


Challenges and opportunities for NMR calculations: general discussion

Sharon E. Ashbrook,Gregory J. O. Beran,Jan Blahut,Frédéric Blanc,Lee Brammer,Harry Brough,Steven P. Brown,Carlos Bornes,Thibault Charpentier,Martin Dracinsky,Marta K. Dudek,Lyndon Emsley,Thomas Fellowes,Christel Gervais,Kent J. Griffith,John Griffin,Gillian R. Goward,Paul Hodgkinson,Colan E. Hughes,Michael A. Hope,Simone S. Köcher,Danielle Laurencin,Zhiyuan Li,Sten O. Nilsson Lill,Andrew J. Morris,Leonard J. Mueller,Sarah L. Price,Jonathan R. Yates
None link... found in rss feed
2024-12-04 00:00:00


R-Substituent vs. exocyclic oxygen: influence on synthesis and crystal packing of R-[1,2,5]oxadiazolo[3,4-c]cinnoline mono- and dioxides

Victor P. Zelenov,Ivan V. Fedyanin,Aida I. Samigullina,Alexandr A. Larin,Aleksei B. Sheremetev
None link... found in rss feed
2024-12-04 00:00:00


Modelling Lithium‐Ion Transport Properties in Sulfoxides and Sulfones with Polarizable Molecular Dynamics and NMR Spectroscopy

Vanessa Piacentini, Cataldo Simari, Emanuela Mangiacapre, Isabella Nicotera, Sergio Brutti, Adriano Pierini, Enrico Bodo
link... found in rss feed
2024-11-29 00:29:08


Structural correlation and chemistry of molten NaF–ScF3 with dissolved metal aluminium: TG/DTA, XRD, NMR and molecular dynamics simulations

Aydar Rakhmatullin, František Šimko, Didier Zanghi, Zuzana Netriová, Ilya B.Polovov, Ayrat Dimiev, Konstantin V.Maksimtsev, Catherine Bessada, Michal Korenko
Structural correlation and chemistry of molten NaF–ScF3 with dissolved metal aluminium: TG/DTA, XRD, NMR and molecular dynamics simulations
Rare Metals 43 3356–3369 2024doi:10.1007/s12598-024-02690-0

link... found in rss feed
2024-11-25 13:08:40


Structural characterization of surface immobilized platinum hydrides by sensitivity-enhanced 195Pt solid state NMR spectroscopy and DFT calculations

Benjamin A. Atterberry,Erik J. Wimmer,Sina Klostermann,Wolfgang Frey,Johannes Kästner,Deven P. Estes,Aaron J. Rossini
Chemical Science link... found in rss feed
2024-11-20 00:00:00


Characterizing Y224 conformational flexibility in FtmOx1-catalysis using 19F NMR spectroscopy

Xinye Wang,Lingyun Yang,Shenlin Wang,Jun Wang,Kelin Li,Nathchar Naowarojna,Yi Ju,Ke Ye,Yuchen Han,Wupeng Yan,Xueting Liu,Lixin Zhang,Pinghua Liu
None link... found in rss feed
2024-11-20 00:00:00


Electrochemical and Chemical Reactivities of Titanium Oxide-Based Materials with a Chloroaluminate Ionic Liquid Electrolyte for Aluminum Batteries

Maxime Sorriaux, Seongkoo Kang, Kyle G.Reeves, Ana Gabriela Porras Gutierrez, Sandrine Leclerc, Vincent Sarou-Kanian, Franck Fayon, Christophe Legein, Monique Body, Gwenaël Gouadec, Olaf J.Borkiewicz, Damien Dambournet
Electrochemical and Chemical Reactivities of Titanium Oxide-Based Materials with a Chloroaluminate Ionic Liquid Electrolyte for Aluminum Batteries
ACS Applied Energy Materials 7 9852-9862 2024doi:10.1021/acsaem.4c01840
link... found in rss feed
2024-11-14 00:08:43


Cluster-based redox-responsive super-atomic MRI contrast agents

Alexandros A. Kitos, Raúl Castañeda, Zachary J. Comeau, Niki Mavragani, Nicholas D. Calvert, Alexia Kirby, Francisco M. Martinez-Santiesteban, Peter J. Pallister, Timothy J. Scholl, Muralee Murugesu, Adam J. Shuhendler, Jaclyn L. Brusso
link... found in rss feed
2024-10-21 00:00:00


2D covalent organic framework via catenation

Thirumurugan Prakasam, Sudhir Kumar Sharma, Florent Ravaux, Farah Benyettou, Matteo Lusi, Varghese Sabu, Philippe Bazin, Thomas Delclos, Ramesh Jagannathan, Jamie Whelan, Mohamad El-Roz, Mark A. Olson, Mahmoud Abdellatief, Obieda S. Mudraj, Felipe Gándara, Ali Trabolsi
link... found in rss feed
2024-10-07 00:00:00


Concluding remarks: Faraday Discussion on NMR crystallography

Sharon E. Ashbrook
None link... found in rss feed
2024-10-01 00:00:00


Structure and properties of gallate and germanate langasite infrared optical glass materials

Florian Calzavara, Pierre Florian, Franck Fayon, Sonia Buffière, Marc Dussauze, Véronique Jubera, Thierry Cardinal, Evelyne Fargin
Structure and properties of gallate and germanate langasite infrared optical glass materials
Journal of Non Crystalline Solids 646 123204 2024doi:10.1016/j.jnoncrysol.2024.123204
link... found in rss feed
2024-09-15 23:48:21


Spiers Memorial Lecture: NMR crystallography

Lyndon Emsley
None link... found in rss feed
2024-09-06 00:00:00


Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals

Jonathan R. Yates,Albert P. Bartók
None link... found in rss feed
2024-07-25 00:00:00


Uniform chi-squared model probabilities in NMR crystallography

Leonard J. Mueller
None link... found in rss feed
2024-07-23 00:00:00


Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

Jacob B. Holmes,Daria Torodii,Martins Balodis,Manuel Cordova,Albert Hofstetter,Federico Paruzzo,Sten O. Nilsson Lill,Emma Eriksson,Pierrick Berruyer,Bruno Simões de Almeida,Mike Quayle,Stefan Norberg,Anna Svensk Ankarberg,Staffan Schantz,Lyndon Emsley
None link... found in rss feed
2024-07-17 00:00:00


Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning

Daria Torodii,Jacob B. Holmes,Pinelopi Moutzouri,Sten O. Nilsson Lill,Manuel Cordova,Arthur C. Pinon,Kristof Grohe,Sebastian Wegner,Okky Dwichandra Putra,Stefan Norberg,Anette Welinder,Staffan Schantz,Lyndon Emsley
None link... found in rss feed
2024-07-17 00:00:00


Exploring the crystallisation of aspirin in a confined porous material using solid-state nuclear magnetic resonance

Marie Juramy,Eric Besson,Stéphane Gastaldi,Fabio Ziarelli,Stéphane Viel,Giulia Mollica,Pierre Thureau
None link... found in rss feed
2024-07-16 00:00:00


High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides

Zhiyuan Li,Bo Zhao,Hongbin Zhang,Yixuan Zhang
None link... found in rss feed
2024-07-01 00:00:00


NMR crystallization: in situ NMR strategies for monitoring the evolution of crystallization processes

Colan E. Hughes,Naomi V. Ratnasingam,P. Andrew Williams,Erwan Benhenou,Rhian Patterson,Kenneth D. M. Harris
None link... found in rss feed
2024-06-28 00:00:00


First-principles NMR of oxide glasses boosted by machine learning

Thibault Charpentier
None link... found in rss feed
2024-06-26 00:00:00


Characterization of ephedrine HCl and pseudoephedrine HCl using quadrupolar NMR crystallography guided crystal structure prediction

Carl H. Fleischer,Sean T. Holmes,Kirill Levin,Stanislav L. Veinberg,Robert W. Schurko
None link... found in rss feed
2024-06-24 00:00:00


The essential synergy of MD simulation and NMR in understanding amorphous drug forms

Jamie L. Guest,Esther A. E. Bourne,Martin A. Screen,Mark R. Wilson,Tran N. Pham,Paul Hodgkinson
None link... found in rss feed
2024-06-20 00:00:00


Temperature-induced mobility in octacalcium phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography

Adam Nelson,Wassilios Papawassiliou,Subhradip Paul,Sabine Hediger,Ivan Hung,Zhehong Gan,Amrit Venkatesh,W. Trent Trent Franks,Mark E. Smith,David Gajan,Gaël De Paëpe,Christian Bonhomme,Danielle Laurencin,Christel Gervais
None link... found in rss feed
2024-06-19 00:00:00


A machine learning approach for dynamical modelling of Al distributions in zeolites via23Na/27Al solid-state NMR

Chen Lei,Carlos Bornes,Oscar Bengtsson,Andreas Erlebach,Ben Slater,Lukas Grajciar,Christopher J. Heard
None link... found in rss feed
2024-06-03 00:00:00


Combined 7Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV2O7

Taiana L. E. Pereira,Jon Serrano Sevillano,Beatriz D. Moreno,Joel W. Reid,Dany Carlier,Gillian R. Goward
None link... found in rss feed
2024-06-03 00:00:00


Investigating the effect of particle size distribution and complex exchange dynamics on NMR spectra of ions diffusing in disordered porous carbons through a mesoscopic model

El Hassane Lahrar,Céline Merlet
None link... found in rss feed
2024-05-29 00:00:00


Organic NMR crystallography: enabling progress for applications to pharmaceuticals and plant cell walls

Zainab Rehman,Jairah Lubay,W. Trent Franks,Albert P. Bartók,Emily K. Corlett,Bao Nguyen,Garry Scrivens,Brian M. Samas,Heather Frericks-Schmidt,Steven P. Brown
None link... found in rss feed
2024-05-20 00:00:00


The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions

Sebastian A. Ramos,Leonard J. Mueller,Gregory J. O. Beran
None link... found in rss feed
2024-05-17 00:00:00


The EFG Rosetta Stone: translating between DFT calculations and solid state NMR experiments

Javier Valenzuela Reina,Federico Civaia,Angela F. Harper,Christoph Scheurer,Simone S. Köcher
None link... found in rss feed
2024-05-13 00:00:00


Tracking Li atoms in real-time with ultra-fast NMR simulations

Angela F. Harper,Tabea Huss,Simone S. Köcher,Christoph Scheurer
None link... found in rss feed
2024-05-03 00:00:00