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Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 23, pp. 16138 - 16150
...) approach to explore the ozonolysis of α-humulene and subsequent Criegee reactions with acids and water at the air... 
Electronic structure | Water chemistry | Cycloaddition | Acids | Quantum mechanics | Barriers | Acetonitrile | Cleavage | Ozonides | Molecular chains
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 23, pp. 16138 - 16150
...) approach to explore the ozonolysis of alpha-humulene and subsequent Criegee reactions with acids and water at the air-water/acetonitrile interface as a surrogate for atmospheric aqueous organic media... 
MOLECULAR-ORBITAL METHODS | DYNAMICS SIMULATION | FATTY-ACID | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | CHEMISTRY | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | INTERMEDIATE | BASIS-SETS | ORGANIC AEROSOL FORMATION | 2ND-ORDER PERTURBATION-THEORY
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 12/2015, Volume 80, Issue 23, pp. 11744 - 11754
Theoretical analysis of the mechanism of the intramolecular hexadehydro-Diels–Alder (HDDA) reaction, validated against prior and newly measured kinetic data... 
DENSITY FUNCTIONALS | TRAPPING EVIDENCE | PRACTICAL GUIDE | STEPWISE MECHANISMS | RING SIZE | CHEMISTRY, ORGANIC | ENYNE-ALLENES | 2ND-ORDER PERTURBATION-THEORY | 1ST-ORDER MULTIPLET ANALYSIS | BERGMAN CYCLIZATION | CYCLOAROMATIZATION | Alkynes - chemistry | Molecular Structure | Kinetics | Cycloaddition Reaction | Computer Simulation
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2015, Volume 119, Issue 1, pp. 50 - 55
...+ in a 6 K neon matrix. The ions were formed by the reaction of C2O with HC4H+ in a mixture of C3O2 and diacetylene in a hot cathode source, or by dissociative ionization of tetrabromocyclohexadienone... 
MILLIMETER | NEON | CARBON CHAINS | SPECTROSCOPY | MONOXIDE | INTERSTELLAR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | ROTATIONAL SPECTRA | 2ND-ORDER PERTURBATION-THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2015, Volume 11, Issue 8, pp. 3596 - 3609
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2019, Volume 21, Issue 5, pp. 2389 - 2396
...) can occur via two reaction channels (internal conversion or intersystem crossing), which lead to formation of the dimer of 2H-azepine derivative (2a... 
BORN-OPPENHEIMER APPROXIMATION | SELF-CONSISTENT-FIELD | GROUND-STATE | POTENTIAL-ENERGY SURFACES | MULTICONFIGURATIONAL 2ND-ORDER PERTURBATION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENHANCED RAMAN-SCATTERING | GRAPHICAL USER-INTERFACE | THERMAL-DECOMPOSITION | INITIO MOLECULAR-DYNAMICS
Journal Article
Electrochimica Acta, ISSN 0013-4686, 08/2018, Volume 281, pp. 17 - 23
Electrochemical mechanisms in unbuffered solutions are difficult to analyze because of the presence of second order reactions... 
Nitroxyl | Unbuffered solutions | Digital simulation | Acid-base | RRDE | DIGITAL-SIMULATION | ELECTROCHEMISTRY | COLLECTION EFFICIENCIES | PORPHYRIN | RING-DISC ELECTRODES | REDUCTION | HYDRIDE ATTACK | KINETICS | 2ND-ORDER REACTIONS | WEAK ACIDS | 1ST-ORDER | Electrochemistry | Electrochemical reactions | Usage
Journal Article
International Journal of Heat and Mass Transfer, ISSN 0017-9310, 12/2017, Volume 115, pp. 108 - 114
•Peristaltic flow of magneto nanoparticles.•Here copper (Cu) and silver (Ag) nanoparticles are considered.•Channel walls satisfies velocity and thermal slip... 
Homogeneous/heterogeneous reactions | Nanoparticle phenomenon | Peristalsis | NON-NEWTONIAN NANOFLUID | HEAT-TRANSFER | MHD | VELOCITY SLIP | ENGINEERING, MECHANICAL | BOUNDARY-LAYER-FLOW | SERIES SOLUTIONS | MECHANICS | MOTION | THERMODYNAMICS | 2ND-ORDER FLUID | POROUS-MEDIUM | PERISTALTIC TRANSPORT | Nanoparticles | Comparative analysis | Silver
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 4, pp. 2006 - 2016
...) reactions of the thymidine:4-thiothymidine dimer in the DNA duplex, namely, d(ACCT(T-4S)CGC:TGGAAGCG). Based on the calculated results, we identified five efficient... 
MEAN-FIELD | 5-FLUORO-4-THIOURIDINE | MOLECULAR-ORBITAL METHODS | 2-THIOTHYMINE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CROSS-LINKING | DYNAMICS | CHEMISTRY, PHYSICAL | 4-THIOTHYMIDINE | 2ND-ORDER PERTURBATION-THEORY | EXCITED TRIPLET-STATE | 2,4-DITHIOTHYMINE
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2018, Volume 140, Issue 44, pp. 15099 - 15113
A recent experimental study reported a visible-light-mediated aerobic oxidative coupling reaction of phenol with alkynes that produces hydroxyl-functionalized aryl ketones using inexpensive CuCl... 
MOLECULAR-ORBITAL METHODS | REGIOSELECTIVE SYNTHESIS | ENERGY DECOMPOSITION SCHEME | TERMINAL ALKYNES | BASIS-SETS | C-H FUNCTIONALIZATION | AB-INITIO PSEUDOPOTENTIALS | HARTREE-FOCK | CHEMISTRY, MULTIDISCIPLINARY | 2ND-ORDER PERTURBATION-THEORY | PHOTOREDOX CATALYSIS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2012, Volume 137, Issue 6, p. 064110
As electronic structure methods are being used to obtain quantitatively accurate reaction energies and barrier heights for increasingly larger systems, the choice of an efficient basis set is becoming more critical... 
MOLECULAR CALCULATIONS | THERMOCHEMICAL KINETICS | BENCHMARK DATABASE | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIZATION ENERGIES | MOLLER-PLESSET THEORY | DIFFUSE BASIS FUNCTIONS | COUPLED-CLUSTER | GAUSSIAN-BASIS SETS | 2ND-ORDER PERTURBATION-THEORY | Correlation | Electronic structure | Basis functions | Mathematical analysis | Barriers | Estimating | Strategy | Excitation
Journal Article