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Chemical Physics Letters, ISSN 0009-2614, 12/2019, Volume 737, p. 136820
Water ice is known to carry positive charge via transfer of excess protons through a hydrogen-bonded system. In contrast, constant negative charge conductivity... 
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 04/2016, Volume 49, Issue 4, pp. 763 - 773
The artificial force induced reaction (AFIR) method in the global reaction route mapping (GRRM) strategy is an automatic approach to explore all important... 
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
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 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... 
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
The 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
Inorganic Chemistry, ISSN 0020-1669, 05/2018, Volume 57, Issue 10, pp. 5929 - 5938
Luminescent [Cu2I2(pyrpy)2(PR3)2] complexes (pyrpy = 4-pyrrolidinopyridine; PR3 = triphenylphosphine (1), tri-m-tolylphosphine (2), tri-p-tolylphosphine (3))... 
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
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
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
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2017, Volume 121, Issue 13, pp. 2665 - 2673
The addition reaction of M­(Cl)­(CO)­(PPh3)2 (M = Rh, Ir) and M­(PPh3)2 (M = Pd, Pt) fragments with X@C60 (X = 0, Li+) were characterized by density functional... 
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
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
Inorganic Chemistry, ISSN 0020-1669, 11/2018, Volume 57, Issue 22, pp. 14086 - 14096
The synthesis, crystal structures, and photophysical properties of four anionic platinum complexes bearing N-heterocyclic carbenes (NHCs),... 
TRANSITION-METAL-COMPLEXES | TEMPERATURE-DEPENDENCE | MOLECULAR-ORBITAL METHODS | PHOTOCHEMICAL PROPERTIES | QUANTUM YIELD | BLUE PHOSPHORESCENCE | GAUSSIAN-TYPE BASIS | PHOTOPHYSICAL PROPERTIES | PT(II) COMPLEXES | EXCITED-STATES | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2019, Volume 25, Issue 32, pp. 7669 - 7678
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 05/2012, Volume 2, Issue 3, pp. 375 - 385
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 02/2018, Volume 471, pp. 326 - 335
Two silver (I) complexes of arylbenzothiazoles exhibit steady release of bioactive silver in presence of chloride, which can be tracked through a “turn-on”... 
Antibacterial | Theoretical studies | Silver complexes | Benzothiazoles | Fluorescence turn-ON | DESIGN | BASIS-SETS | PHOTOCORM | RELEASE | TRACKABLE CO DELIVERY | VALENCE | CHEMISTRY, INORGANIC & NUCLEAR | Fluorescence | Silver | Spin coupling | Sensors
Journal Article
Dalton Transactions, ISSN 1477-9226, 01/2018, 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... 
Ionic liquids | Solvents | Ions | Platinum
Journal Article
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