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Journal of biomolecular NMR, ISSN 1573-5001, 2019, Volume 73, Issue 12, pp. 727 - 741
Prerequisite for chemical shift (CS) and CS tensor calculations are highly refined structures defining the molecular surroundings of the nuclei under study.... 
Biochemistry, general | Molecular dynamics with orientational constraints | Chemical shift tensors | Molecular motion | 15 N chemical shifts | Chemical shift constraints | BPT | Molecular dynamics | Chemical shift calculation | Physics | MDOC | Spectroscopy/Spectrometry | Residual chemical shift anisotropies | Bond polarization theory | Chemical shift tensor calculation | 13 C chemical shifts | Geometry optimization | RCSA | Biological and Medical Physics, Biophysics | Gramicidin - chemistry | Gramicidin - metabolism | Anisotropy | Nuclear Magnetic Resonance, Biomolecular - methods | Ubiquitin - chemistry | Ubiquitin - metabolism | Protein Conformation | Lipid Bilayers - metabolism | Proteins - chemistry | Molecular Dynamics Simulation | BOND LENGTHS | ALPHA | RELAXATION | N-15 chemical shifts | STRUCTURE ELUCIDATION | GRAMICIDIN-A | TENSORS | ORIENTATIONAL CONSTRAINTS | PROTEIN-STRUCTURE | BIOCHEMISTRY & MOLECULAR BIOLOGY | ATOMIC CHARGES | C-13 chemical shifts | SPECTROSCOPY | FORCE-FIELD | Ubiquitin | Perturbation theory | Polarization | Nuclear magnetic resonance--NMR | Parameters | Peptides | Nitrogen isotopes | Parameterization | Biopolymers | Membrane proteins | Proteins | Organic chemistry | Chemical equilibrium | Dynamic tests | Tensors | Gramicidin | Perturbation methods | Mathematical analysis | Biomolecules | Dimers | Polymers | Functional groups
Journal Article
The journal of physical chemistry letters, ISSN 1948-7185, 2015, Volume 6, Issue 16, pp. 3309 - 3313
Journal Article
Nature communications, ISSN 2041-1723, 2014, Volume 5, Issue 1, p. 3265
Aromaticity, a highly stabilizing feature of molecules with delocalized electrons in closed circuits, is generally restricted to 'Huckel' systems with 4n + 2... 
POLARIZABLE CONTINUUM MODEL | STABILIZATION | STABILITY | RINGS | MULTIDISCIPLINARY SCIENCES | AB-INITIO | PROGRESS | CHEMISTRY | CYCLOPENTYNES | INDEPENDENT CHEMICAL-SHIFTS | TWIST
Journal Article
Journal of molecular liquids, ISSN 0167-7322, 2018, Volume 264, pp. 616 - 620
In this study, quantum chemical calculations using MPW1PW91 method was applied to analyze of solvent effect on the structural, 13C and 29Si NMR chemical... 
Solvent effect | Silylidyne complex | 13C and 29Si NMR chemical shifts | Kirkwood–Bauer–Magat equation (KBM) | Hyperpolarizability | C and | Si NMR chemical shifts
Journal Article
The journal of physical chemistry. B, ISSN 1520-6106, 12/2018, Volume 122, Issue 49, pp. 11792 - 11799
Previous pressure-jump NMR experiments on a pressure-sensitized double mutant of ubiquitin showed evidence that its folding occurs via two parallel, comparably... 
PROBES REVEAL | APOMYOGLOBIN | SPECTROSCOPY | FLUORESCENCE | TEMPERATURE | CHEMICAL-SHIFTS | UBIQUITIN | RESOLUTION | CHEMISTRY, PHYSICAL | TRANSITION-STATE | HYDROGEN-EXCHANGE | Nuclear Magnetic Resonance, Biomolecular | Proteins - chemistry | Protein Structure, Secondary | Pressure | Protein Folding | NMR | folding intermediate | protein folding | pressure jump | folding pathway | chemical shift | ubiquitin
Journal Article
Applied surface science, ISSN 0169-4332, 04/2016, Volume 369, pp. 50 - 57
Journal Article
Chemical science (Cambridge), ISSN 2041-6520, 2018, Volume 9, Issue 3, pp. 560 - 568
Metalloaromatic species are unique and important both experimentally and theoretically. Significant progress has been made during the past few decades. New... 
ION-PAIRS | TRANSITION-METAL | GERMOLE DIANION | COMPLEXES | DELOCALIZATION | REACTIVITY | STRUCTURAL-CHARACTERIZATION | CHEMISTRY, MULTIDISCIPLINARY | STANNOLE DIANION | METALLABENZENES | INDEPENDENT CHEMICAL-SHIFTS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2018, Volume 140, Issue 2, pp. 675 - 682
Journal Article
Current Organic Chemistry, ISSN 1385-2728, 12/2017, Volume 21, Issue 27, pp. 2699 - 2704
Magnetic criteria of aromaticity have been analyzed which are currently the most popular methods, considering the circular delocalization of electrons as the... 
CDA | NMR chemical shifts | Aromaticity | Ring current | Magnetic criteria | NICS | magnetic criteria | RING CURRENTS | REACTIVITY | CHEMISTRY, ORGANIC | PRINCIPLES | MOLECULES | CONTINUOUS TRANSFORMATION | QUANTUM CONTRIBUTIONS | RESONANCE | ring current | BOND | ELECTRON DELOCALIZATION | INDEPENDENT CHEMICAL-SHIFTS
Journal Article
International journal of hydrogen energy, ISSN 0360-3199, 2018, Volume 43, Issue 42, pp. 19559 - 19566
The present work examines the host-guest interactions in H2-THF mixed hydrates in a fused dodeca-hexakaidecahedral cage at the molecular level. The host-guest... 
Tetrahydrofuran | Hydrogen storage | Mixed hydrates | Density functional | Host-guest interaction | Guest-guest interaction | ELECTROCHEMISTRY | ENERGY | ENERGY & FUELS | NMR CHEMICAL-SHIFTS | AB-INITIO | CLATHRATE | CHEMISTRY, PHYSICAL | OCCUPANCY | STORAGE CAPACITY | CLUSTERS | KINETICS | PURE H-2 | Hydrogen | Analysis | Hydrates
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 11/2011, Volume 13, Issue 46, pp. 25 - 2518
An overview of applications of the recently developed gauge including magnetically induced current method (GIMIC) is presented. The GIMIC method is used to... 
INDUCED CURRENT DENSITIES | CONTINUOUS TRANSFORMATION | HOMOTROPENYLIUM CATION | CHEMICAL-SHIFTS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | RING-CURRENT | STRUCTURAL-PROPERTIES | SPHERICAL AROMATICITY | PHOTOELECTRON-SPECTROSCOPY
Journal Article