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Chemical Physics Letters, ISSN 0009-2614, 09/2015, Volume 637, pp. 115 - 119
Aromaticity and the important electronic configurations of uracil are studied by index of deviation from aromaticity (IDA) and CiLC (CI/LMO/CASSCF) analysis.... 
INTRAMOLECULAR INTERACTIONS | LOCAL AROMATICITY | HYDROCARBONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NATURAL RESONANCE THEORY | DELOCALIZATION | CHEMISTRY, PHYSICAL | REACTION-MECHANISMS | CHARACTER | INDEPENDENT CHEMICAL-SHIFTS | INDEXES | Pyrimidines | Analysis
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2016, Volume 145, Issue 16, p. 164310
Potential energy profiles for F + (H2O)n → FH + (H2O)n−1OH (n = 1-3) reactions, which are widely relevant to solvent effects on chemical reactions, have been... 
Potential energy | Organic chemistry | Water chemistry | Isotope effect | Functionals | Mathematical analysis | Quantum mechanics | Chemical reactions | Nuclei (nuclear physics) | Density | Nuclear reactions
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 08/2015, Volume 36, Issue 22, pp. 1647 - 1654
Three different H/D isotope effect in nine H3XH(D)…YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) hydrogen‐bonded (HB) systems are classified using MP2 level of... 
multicomponent calculation | H/D isotope effect | charge‐inverted hydrogen bond | Ubbelohde effect
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 02/2014, Volume 35, Issue 4, pp. 271 - 274
The partial isotope substitution for the change of geometrical parameters, interaction energies, and nuclear magnetic shielding tensors (σ) of... 
ab initio calculation | dihydrogen‐bond | geometrical isotope effect | multicomponent molecular orbital method | dihydrogen-bond | Deuterium - chemistry | Quantum Theory | Nitrogen - chemistry | Hydrogen - chemistry | Beryllium - chemistry
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 02/2014, Volume 35, Issue 4, p. 271
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2015, Volume 134, Issue 3, pp. 1 - 5
The H/D/T geometrical isotope effect (GIE) on XH···π interaction in XH···benzene (X = CH3, OH, and NH2) complexes is analyzed by MP2 level of multi-component... 
Theoretical and Computational Chemistry | Chemistry | Multi-component molecular orbital calculation | Physical Chemistry | XH···π interaction | Nuclear quantum nature | Atomic/Molecular Structure and Spectra | Geometrical isotope effect (GIE) | Inorganic Chemistry | Ubbelohde effect | Organic Chemistry
Journal Article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), ISSN 1432-881X, 03/2015, Volume 134, Issue 3, p. 1
The H/D/T geometrical isotope effect (GIE) on XH***[pi] interaction in XH***benzene (X = CH.sub.3, OH, and NH.sub.2) complexes is analyzed by MP2 level of... 
Hydrogen | Benzene | Analysis
Journal Article
RSC Advances, 01/2018, Volume 8, Issue 7, pp. 3878 - 3888
The mechanism of hydrogen-tritium (H-T) exchange reactions between several small organic and HTO molecules have been investigated using M06-2X/6-311++G(d,p)... 
Exchanging | Organic chemistry | Tritium | Alkenes | Reaction mechanisms
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 05/2019, Volume 119, Issue 10, p. n/a
The hydrogen transfer reaction in the reaction of HOSO + NO2 with and without H2O have been investigated using multicomponent quantum‐mechanics method, which... 
H/D isotope effect | active strain model | nuclear quantum effect | hydrogen transfer reaction | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | QUANTUM SCIENCE & TECHNOLOGY | ACID | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELASTIC BAND METHOD | D isotope effect | BARRIER HYDROGEN-BOND | PROTON-TRANSFER | Nitrogen dioxide | Hydrogen | Analysis
Journal Article
Bulletin of the Chemical Society of Japan, ISSN 0009-2673, 3/2019, Volume 92, Issue 3, pp. 592 - 599
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2018, p. e25895
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2006, Volume 125, Issue 24
Journal Article
RSC Advances, ISSN 2046-2069, 2018, Volume 8, Issue 31, pp. 17191 - 17201
Cl· + (H2O)n → HCl + OH·(H2O)n−1 (n = 1–3) reactions are fundamental and important ones in atmospheric chemistry. In this study, we focused on the nuclear... 
Journal Article
ChemPhysChem, ISSN 1439-4235, 10/2015, Volume 16, Issue 15, pp. 3156 - 3160
To analyze the H/D isotope effects on hydrogen transfer reactions in XHCHCHCHY↔XCHCHCHYH (X, Y=O, NH, or CH2) including the nuclear quantum effect of proton... 
H/D isotope effect | multicomponent calculations | nuclear quantum effect | nudged elastic band | hydrogen transfer reaction | HYDROGEN | MINIMUM ENERGY PATHS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | CHEMISTRY, PHYSICAL | Hydrogen | Analysis | Methods | Force and energy
Journal Article
NATURE COMMUNICATIONS, ISSN 2041-1723, 04/2019, Volume 10, Issue 1, pp. 1 - 6
Self-healing materials are highly desirable because they allow products to maintain their performance. Typical stimuli used for self-healing are heat and... 
DESIGN | TOUGHNESS | MULTIDISCIPLINARY SCIENCES | SUPRAMOLECULAR POLYMER | STRENGTH | DYNAMIC BOND | RUBBERS
Journal Article
Nature communications, 04/2019, Volume 10, Issue 1, p. 1828
Self-healing materials are highly desirable because they allow products to maintain their performance. Typical stimuli used for self-healing are heat and... 
Journal Article
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