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Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 04/2015, Volume 391, pp. 166 - 171
Abstract Antiferromagnetic Mn 3 O 4 in spinel structure was investigated employing the Density Functional Theory at different hybrid functionals with default... 
Coupling constants | Hybrid functionals | DFT
Journal Article
International Journal of Modern Physics A, ISSN 0217-751X, 12/2017, Volume 32, Issue 35
Journal Article
Chemical Communications, ISSN 1359-7345, 12/2014, Volume 50, Issue 98, pp. 15597 - 15600
A new 1D NMR experiment cited as 'Quick G-SERF', which re-introduces selective proton-proton scalar interactions in a pure shift spectrum during real time data... 
SERF | STEREOCHEMICAL ANALYSIS | SPECTROSCOPY | CHEMISTRY, MULTIDISCIPLINARY | COUPLING-CONSTANTS | CONFIGURATION
Journal Article
International Journal of Modern Physics A, ISSN 0217-751X, 12/2018, Volume 33, Issue 36
Journal Article
Organic Process Research & Development, ISSN 1083-6160, 05/2017, Volume 21, Issue 5, pp. 779 - 784
The diastereoselective preparation of cis- or trans-4-substituted-4-aminocyclohexyl alcohols by conventional chemical processes reported in the literature... 
CHEMISTRY, ORGANIC | COUPLING-CONSTANTS | CHEMISTRY, APPLIED
Journal Article
European Physical Journal C, ISSN 1434-6044, 11/2018, Volume 78, Issue 11
The weak decays of a spin- 1/ 2 doubly charm baryon ( Bcc) to a spin- 1/ 2 singly charm baryon ( Bc) and a light vector meson ( V) are studied under a... 
COUPLING-CONSTANTS | PSEUDOSCALAR MESONS | PHYSICS, PARTICLES & FIELDS
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 09/2018, Volume 83, Issue 17, pp. 10326 - 10333
This study reports DFT geometry optimization of the anancomeric (ring conformationally anchored) axial r2-methoxy-trans-4,trans-6-dimethyl- and... 
HYPERCONJUGATION | EXISTENCE | CHEMISTRY, ORGANIC | CONFORMATIONAL-ANALYSIS | COUPLING-CONSTANTS
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 09/2018, Volume 83, Issue 17, pp. 10501 - 10504
Unusual 1 J CH values for an oxocane derivative were recently reported, highlighting the unexpected long-range Perlin effect for the 1 J CH. According to our... 
CHEMISTRY, ORGANIC | NMR COUPLING-CONSTANTS | HYDROGEN BOND LENGTHS | MANIFESTATION
Journal Article
Journal of Molecular Biology, ISSN 0022-2836, 05/2007, Volume 368, Issue 5, pp. 1448 - 1457
The role of peptides Aβ40 and Aβ42 in the early pathogenesis of Alzheimer's disease (AD) is frequently emphasized in the literature. It is known that Aβ42 is... 
amyloid-β peptides | conformational ensemble | Alzheimer's disease | J-coupling constants | replica exchange molecular dynamics
Journal Article
Tetrahedron, ISSN 0040-4020, 11/2017, Volume 73, Issue 44, pp. 6275 - 6285
A survey of 20 carbonyl-stabilised phosphonium ylides with recently reported X-ray structures shows a strong correlation between the C[dbnd]P to C[dbnd]O... 
Cycloalkynes | NMR coupling constants | Pyrolysis | X-ray structure | Ylides
Journal Article
ORGANIC & BIOMOLECULAR CHEMISTRY, ISSN 1477-0520, 06/2018, Volume 16, Issue 21, pp. 3970 - 3982
A novel method for the stereoselective construction of hexahydroazuleno[4,5-b]furans from simple precursors has been developed. The route involves the use of... 
CHEMISTRY, ORGANIC | DERIVATIVES | 4+3 CYCLOADDITION | NATURAL-PRODUCTS | COUPLING-CONSTANTS
Journal Article
Tetrahedron, ISSN 0040-4020, 11/2017, Volume 73, Issue 44, pp. 6275 - 6285
A survey of 20 carbonyl-stabilised phosphonium ylides with recently reported X-ray structures shows a strong correlation between the C P to C O torsion angle... 
Cycloalkynes | NMR coupling constants | Pyrolysis | X-ray structure | Ylides
Journal Article
Chemical Science, ISSN 2041-6520, 06/2012, Volume 3, Issue 6, pp. 1814 - 1818
The highly Lewis acidic perfluoropentaphenylborole forms a stable, isolable adduct with the weak Lewis base carbon monoxide. A similar adduct with the... 
ANTIAROMATICITY | CONJUGATION | BOROLES | TRIALKYLBORANES | DIBENZOBOROLE | SYSTEMS | BORANES | TRIALKYLCARBINOLS | CHEMISTRY, MULTIDISCIPLINARY | COUPLING-CONSTANTS
Journal Article
2000, CERN, ISBN 9290831766, Volume 2000-011., vii, 42
Book
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, ISSN 1433-7851, 05/2015, Volume 54, Issue 20, pp. 6016 - 6018
A two-dimensional liquid-state NMR experiment cleanly separating chemical shifts and scalar couplings information is introduced. This DIAG experiment takes... 
SPECTROSCOPY | DIMENSION | RESOLUTION | scalar coupling constants | structure elucidation | NMR spectroscopy | CHEMISTRY, MULTIDISCIPLINARY | homonuclear decoupling
Journal Article
by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, ISSN 1070-4280, 08/2016, Volume 52, Issue 8, pp. 1203 - 1204
Journal Article
Journal of Magnetic Resonance, ISSN 1090-7807, 02/2017, Volume 275, pp. 68 - 72
A novel method, Spin-State-Selective (S ) HMBC , for accurate measurement of heteronuclear coupling constants is introduced. The method extends the S HMBC... 
RDC | Small molecules | J coupling constants | Heteronuclear | S3 HMBC | HMBC
Journal Article
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