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Bulletin of the World Health Organization, ISSN 0042-9686, 01/2013, Volume 91, Issue 1, pp. 2 - 2a
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 04/2016, Volume 49, Issue 4, pp. 763 - 773
CONSPECTUS: The artificial force induced reaction (AFIR) method in the global reaction route mapping (GRRM) strategy is an automatic approach to explore all... 
SYSTEMATIC EXPLORATION | ONIOM METHOD | MUKAIYAMA ALDOL REACTIONS | MECHANISM | POTENTIAL-ENERGY SURFACES | AQUEOUS-MEDIA | CONICAL INTERSECTION STRUCTURES | SEARCH METHOD | DENSITY-FUNCTIONAL THEORY | REACTION PATHWAYS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
2012, First edition., ISBN 9780415988605, xix, 396 pages.
A young female client presents with anorexia nervosa and believes that her problem has its roots in magic; parents are helpless in the face of their son's... 
Cross-cultural counseling | Islam | Religious aspects | Psychiatry, Transcultural | Counseling | Psychiatry & Clinical Psychology - Adult | Cross-Cultural Psychiatry | Spirituality & Religion - Counseling | Counseling - Religious aspects - Islam
Book
Journal of the American Chemical Society, ISSN 0002-7863, 09/2015, Volume 137, Issue 34, pp. 11085 - 11094
Density functional theory (DFT), combined with the artificial force-induced reaction (AFIR) method, is used to establish the mechanism of the aqueous Mukaiyama... 
CHEMICAL-REACTIONS | MOLECULAR-ORBITAL METHODS | EFFECTIVE CORE POTENTIALS | LEWIS-ACID | NITRILE OXIDES | SILYL ENOL ETHERS | AB-INITIO | OLEFIN METATHESIS | TRANSITION-STATE | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | Density functionals | Chemical bonds | Usage | Research | Enantiomers | Analysis
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 03/2017, Volume 56, Issue 5, pp. 2863 - 2873
A family of Re(I) carbonyl complexes of general formula [ReX(CO)(3)(phen)(0/1+) (where X = Cl-, CF3SO3-, MeCN, PPh3, and methylimidazole) derived from... 
POLYPYRIDINE COMPLEXES | DIIMINE COMPLEXES | FLUORESCENCE | MECHANISM | BASIS-SETS | ABSORPTION | MICROSCOPY | PHOTOCHEMICAL LIGAND SUBSTITUTION | METAL-COMPLEXES | RHENIUM | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Chemical Science, ISSN 2041-6520, 2016, Volume 7, Issue 9, pp. 6141 - 6152
A palladium catalyzed regioselective borylative ring opening reaction of 2-arylaziridines to give beta-amino-beta-arylethylborates was developed. The reaction... 
CROSS-COUPLINGS | ALLYLIC CARBONATES | MOLECULAR-ORBITAL METHODS | EFFECTIVE CORE POTENTIALS | EFFICIENT ROUTE | OXIDATIVE-ADDITION | ALKYL ELECTROPHILES | AZIRIDINES | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | SUZUKI-MIYAURA | Catalysts | Mathematical analysis | Cleavage | Selectivity | Palladium | Bonding | Ring opening | Phosphines
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 09/2018, Volume 58, Issue 9, pp. 1828 - 1835
The ONIOM scheme is one of the most popular QM/MM approaches, but its extended application has been so far hindered by the limited availability of force fields... 
OXIDATION | CHEMISTRY, MEDICINAL | EFFECTIVE CORE POTENTIALS | QUANTUM | COMPUTER SCIENCE, INFORMATION SYSTEMS | CHEMISTRY, MULTIDISCIPLINARY | MECHANICS | ORIGIN | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | ENERGY MINIMIZATION | QM/MM METHODS | BASIS-SETS | MOLECULAR-DYNAMICS SIMULATIONS | GEOMETRY
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 08/2016, Volume 120, Issue 33, pp. 6670 - 6676
We used ONIOM(QM/MM) method to examine the dehydration of a methanediol in aqueous solution. A methanediol and a small number of water molecules in the... 
DENSITY FUNCTIONALS | FORMIC-ACID | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | ONIOM | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DECOMPOSITION | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | BASIS-SETS | GEOMETRY OPTIMIZATION | Glycols | Methyl groups | Chemical properties
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 07/2016, Volume 138, Issue 26, pp. 8194 - 8206
The steric-environment sensitivity of fluorescence of 9,10-bis(N,N-dialkylamino)anthracenes (BDAAs) was studied experimentally and theoretically. A new design... 
THIOFLAVIN-T | FLUORESCENCE MICROSCOPY | QUANTUM YIELDS | AGGREGATION-INDUCED EMISSION | MOLECULAR ROTORS | CONICAL INTERSECTION | INTERNAL-CONVERSION | CHEMISTRY, MULTIDISCIPLINARY | INTRAMOLECULAR CHARGE-TRANSFER | MM3 FORCE-FIELD | PALLADIUM-CATALYZED AMINATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2012, Volume 8, Issue 8, pp. 2630 - 2645
The performance of different wave-function-based and density functional theory (DFT) methods was evaluated with respect to the prediction of relative energies... 
ATOM FORCE-FIELD | SEMIEMPIRICAL METHODS | ALPHA-D-GLUCOPYRANOSE | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | ADAPTED PERTURBATION-THEORY | NONCOVALENT INTERACTIONS | CONFORMATIONAL-ANALYSIS | DENSITY-FUNCTIONAL THEORY | GENERALIZED GRADIENT APPROXIMATION
Journal Article
Dalton Transactions, ISSN 1477-9226, 2018, Volume 47, Issue 16, pp. 5589 - 5594
Luminescent ionic liquids, based on anionic Pt(II) complexes, were developed. Depending on the cyclometalating ligands used, they exhibit thermochromic... 
DENSITY FUNCTIONALS | ORGANIC-MOLECULES | THERMOCHEMICAL KINETICS | MOLECULAR-ORBITAL METHODS | WHITE-LIGHT EMISSION | GAUSSIAN-TYPE BASIS | BASIS-SETS | PHOTOPHYSICAL PROPERTIES | NONCOVALENT INTERACTIONS | POLARIZATION | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2018, Volume 57, Issue 42, pp. 13848 - 13852
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 08/2019, Volume 126, Issue 7
We report the structure and magnetotransport properties of buckypaper films comprising multiwall carbon nanotubes with a Bernal-like concentric shell structure... 
Encapsulation | Crystal defects | Transport properties | Storage systems | Data storage | Iron | Carbon | Resistance | Nanocrystals | Dependence | Ferromagnetism | Nanowires | Electron transport | Multi wall carbon nanotubes | Magnetic properties
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2017, Volume 139, Issue 45, pp. 16117 - 16125
The mechanism of the full catalytic cycle for Fe-chiral-bisphosphine-catalyzed cross-coupling reaction between alkyl halides and Grignard reagents (Nakamura... 
CHEMICAL-REACTIONS | COMPLEX | POLARIZABLE CONTINUUM MODEL | ONIOM METHOD | KUMADA | ARYL-GRIGNARD-REAGENTS | DENSITY-FUNCTIONAL THEORY | REACTION PATHWAYS | TRANSITION-METALS | CHEMISTRY, MULTIDISCIPLINARY | ALKYL-HALIDES | Density functionals | Chemical bonds | Usage | Catalysis | Analysis
Journal Article
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