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Inorganic Chemistry, ISSN 0020-1669, 10/2017, Volume 56, Issue 19, pp. 11787 - 11797
A series of 27 composite structures, consisting of superhalogen and Bronsted acid, is designed and systematically studied based on combined ab initio and DFT... 
DENSITY FUNCTIONALS | FORMYL CATION | ANIONS X | BUILDING-BLOCKS | AB-INITIO | CORRELATION-ENERGY | GAS-PHASE ACIDITIES | BINDING-ENERGIES | CARBONIUM-IONS | CONDENSED-PHASE | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
by Li, J and Jiang, B and Song, HW and Ma, JY and Zhao, B and Dawes, R and Guo, H
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 05/2015, Volume 119, Issue 20, pp. 4667 - 4687
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2015, Volume 119, Issue 20, pp. 4667 - 4687
Journal Article
by Wang, WJ and Li, QZ
COMPUTATIONAL AND THEORETICAL CHEMISTRY, ISSN 2210-271X, 12/2011, Volume 977, Issue 1-3, pp. 128 - 133
Quantum chemical calculations have been performed to investigate the interaction of the neutral H2B radical with hydrogen cyanide (HCN) and hydrogen... 
HYPERFINE COUPLING-CONSTANT | H2B radical | Hydrogen cyanide | Covalent interaction | ACCEPTORS | AB-INITIO | DYNAMICS | CHEMISTRY, PHYSICAL | ATOMS | Cooperative effect | RADICAL-WATER COMPLEXES | Hydrogen bond
Journal Article
Zhongguo Tiedao Kexue/China Railway Science, ISSN 1001-4632, 03/2016, Volume 37, Issue 2, pp. 137 - 144
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2015, Volume 142, Issue 8, pp. 084314 - 084314
The state-to-state dynamics of the title reactions are investigated using a quasi-classical trajectory method on recently developed accurate global potential... 
Potential energy | Dynamic tests | Trajectories | Projection model | Stretching | Vibration analysis
Journal Article
Tetrahedron Letters, ISSN 0040-4039, 06/2018, Volume 59, Issue 23, pp. 2243 - 2247
Simple and halide-atom economical HX reagents (X = Cl, Br and I) were applied to the remote C H bond halogenation reaction of 8-aminoquinoline amides. This... 
C[sbnd]H functionalization | Hydrogen halide (HX) | 8-Aminoquinolines | Catalyzed-free | Halogenation | C–H functionalization | 8-AMINOQUINOLINE AMIDES | C(SP)-H BONDS | NITRO SOURCE | SULFONYLATION | QUINOLINES | CHEMISTRY, ORGANIC | C-H functionalization | SODIUM-HALIDES | ALKYL-HALIDES | DIRECTING GROUPS | MILD CONDITIONS | C-C | Hydrogen | Halides | Amides
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN 1948-7185, 02/2014, Volume 5, Issue 4, pp. 700 - 705
The thermal rate constants of two prototypical insertion-type reactions, namely, N/O + H-2 -> NH/OH + H, are investigated with ring polymer molecular dynamics... 
STATISTICAL-MECHANICS | CHEMICAL-REACTION RATES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TRANSITION-STATE THEORY | QUANTUM DYNAMICS | BIMOLECULAR REACTIONS | REACTION COORDINATE | CONSERVATION | POTENTIAL-ENERGY SURFACE | KINETICS
Journal Article
Italian Journal of Pure and Applied Mathematics, ISSN 1126-8042, 02/2018, Issue 39, pp. 73 - 88
Journal Article
The journal of physical chemistry. A, ISSN 1089-5639, 05/2015, Volume 119, Issue 20, pp. 4667 - 4687
We survey the recent advances in theoretical understanding of quantum state resolved dynamics, using the title reactions as examples. It is shown that the... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 02/2014, Volume 5, Issue 4, pp. 700 - 705
The thermal rate constants of two prototypical insertion-type reactions, namely, N/O + H2 → NH/OH + H, are investigated with ring polymer molecular dynamics... 
rate coefficients | insertion reaction | tunneling | path integral | zero-point energy
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 02/2015, Volume 142, Issue 8
The state-to-state dynamics of the title reactions are investigated using a quasi-classical trajectory method on recently developed accurate global potential... 
INFRARED CHEMILUMINESCENCE | QUANTUM DYNAMICS | BARRIER HEIGHT | F-ATOMS | BIMOLECULAR REACTIONS | VIBRATIONAL-EXCITATION | POTENTIAL-ENERGY SURFACES | CHLORINE ATOMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ISOTOPIC-SUBSTITUTION | REACTION DYNAMICS
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 2011, Volume 977, Issue 1, pp. 128 - 133
► Hydrogen bond between H B and HX (X = CN and NC) in dimers. ► Covalent bonding between H B and HX (X = CN and NC) in dimers. ► Cooperativity in H B HCN HCN... 
Hydrogen cyanide | Covalent interaction | Cooperative effect | H 2B radical | Hydrogen bond
Journal Article
Structural Chemistry, ISSN 1040-0400, 10/2019, Volume 30, Issue 5, pp. 1819 - 1830
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2015, Volume 119, Issue 20, p. 4667
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2015, Volume 142, Issue 8
Journal Article
IEEE TRANSACTIONS ON NUCLEAR SCIENCE, ISSN 0018-9499, 12/2009, Volume 56, Issue 6, pp. 3607 - 3613
We report on the design and estimated performance of a balloon-borne hard X-ray polarimeter called HX-POL. The experiment uses a combination of Si and Cadmium... 
PULSARS | BURST | gamma-ray astronomy detectors | ENGINEERING, ELECTRICAL & ELECTRONIC | X-ray astronomy detectors | CMOS | semiconductor radiation detectors | NUCLEAR SCIENCE & TECHNOLOGY | Gamma-ray astronomy | X-ray astronomy | polarization | SPECTRUM | PROSPECTS
Journal Article
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