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ISSN 1463-9262, 3/2016, Volume 18, Issue 6, pp. 159 - 1596
Monomer yields from the base catalysed depolymerisation (BCD), which has recently evolved as a promising first step in the valorisation of lignin, are severely... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2017, Volume 121, Issue 2, pp. 505 - 514
Journal Article
Journal of Chemical Education, ISSN 0021-9584, 7/2008, Volume 85, Issue 7, p. 918
O. Konrad and I learned about “scaled particle cavity theory” only recently. We tried to express our initial doubts about the solvent cage model by pointing... 
Journal Article
Journal of Chemical Education, ISSN 0021-9584, 07/2008, Volume 85, Issue 7, p. 918
Journal Article
Green Chemistry, ISSN 1463-9262, 03/2016, Volume 18, Issue 6, pp. 1590 - 1596
Monomer yields from the base catalysed depolymerisation (BCD), which has recently evolved as a promising first step in the valorisation of lignin, are severely... 
Links | Evolution | Mathematical models | Oxiranes | Monomers | Formaldehyde
Journal Article
Green Chemistry, ISSN 1463-9262, 03/2016, Volume 18, Issue 6, pp. 1590 - 1596
Monomer yields from the base catalysed depolymerisation (BCD), which has recently evolved as a promising first step in the valorisation of lignin, are severely... 
GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY | HYDROGENOLYSIS | ORGANOSOLV LIGNIN | CHEMICALS | CONVERSION | PHENETHYL PHENYL ETHERS | LINKAGES | MECHANISMS | PYROLYSIS | MODEL COMPOUNDS | CHEMISTRY, MULTIDISCIPLINARY | WATER
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2011, Volume 13, Issue 28, pp. 12758 - 12769
A series of model calculations was done to analyze the delocalization of the proton in the linking hydrogen bond of the (Dih)2H+ cation (Dih:... 
Vibration | Quantum chemistry | Hydrogen bonds | Molecular dynamics | Mathematical models | Cations | Trajectories | Standards
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 02/2014, Volume 79, Issue 4, pp. 1700 - 1711
Journal Article
Journal of Physical Organic Chemistry, ISSN 0894-3230, 03/2018, Volume 31, Issue 3, pp. e3780 - n/a
The Nicholas reaction is a proven and versatile tool in glycoside chemistry. Its application is less clear‐cut, if the intermediate Nicholas cation has two... 
Density functional theory | Nicholas reaction | substitution | epimerization | glycoside | mechanism | APPROXIMATION | THERMOCHEMISTRY | COMPLEXES | CORRELATION-ENERGY | CHEMISTRY, ORGANIC | CHEMISTRY, PHYSICAL | IONS | DENSITY | REARRANGEMENT | NUCLEOPHILES | CHEMISTRY | PROPARGYL CATIONS | Methyl ether | Density functionals | Specific gravity | Analysis | Force and energy
Journal Article
ISSN 1477-0520, 8/2014, Volume 12, Issue 37, pp. 7297 - 739
Several chemical properties of Lewis base-allenoate adducts (LB·allenoate), such as solvent effect, basicity, nucleophilicity and cycloaddition, are studied to... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 12/2014, Volume 16, Issue 48, pp. 26658 - 26671
The formation of CH3Cl from (CH3)3SCl in various solvents has been studied based on M05/6-311+G(2d,p) DFT calculations to quantify the influence of the solvent... 
Ions - chemistry | Methyl Chloride - chemistry | Solvents - chemistry | Sulfonium Compounds - chemistry | Sulfides - chemistry | Models, Molecular | Kinetics
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 11/2014, Volume 16, Issue 48, pp. 26658 - 26671
The formation of CH3Cl from (CH3)(3)SCl in various solvents has been studied based on M05/6-311+G(2d,p) DFT calculations to quantify the influence of the... 
AB-INITIO MO | SULFONIUM SALTS | POPULATION ANALYSIS | KINETICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ION-PAIR MECHANISM | HYDROLYSIS | CHEMISTRY, PHYSICAL | WATER-MOLECULES | EXPLICIT CONSIDERATION | SULPHONIUM SALT SOLVOLYSIS | AQUEOUS-SOLUTION | Solvent effect | Dimethyl | Solvents | Chlorides | Reaction kinetics | Ion pairs | Formations | Standards
Journal Article
Organic and Biomolecular Chemistry, ISSN 1477-0520, 10/2014, Volume 12, Issue 37, pp. 7297 - 7309
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2013, Volume 138, Issue 21, p. 214102
A constrained reduced-dimensionality algorithm can be used to efficiently locate transition states and products in reactions involving conformational changes.... 
DENSITY | APPROXIMATE | MINIMIZATION | REACTION PATHS | EQUILIBRIUM GEOMETRIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | OPTIMIZATION | TRANSITION-STATES | REACTION PATHWAYS | REACTION FORCE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2017, Volume 121, Issue 2, pp. 505 - 514
The degradation of S-adenosyl methionine (SAM) to homoserine-γ-lactone (HSL) and methyltioadenine (MTA) in water is studied with MD simulations. The AM1... 
ATOM FORCE-FIELD | MOLECULAR-DYNAMICS | ADENOSYLMETHIONINE | METHYLTRANSFERASE | INSTABILITY | MODELS | STABILITY | STABILIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | QM/MM | SIMULATIONS | Water | Molecular simulation | Computational chemistry | Usage | Reorganization and restructuring | Methionine | Chemical reactions | Chemical properties | Research
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2002, Volume 106, Issue 25, pp. 6154 - 6160
Many-body effects in a water hexamer attached to a metal surface have been studied by quantum calculations. The metal component of the interface has been... 
Water | Research | Chemical properties | Chemistry, Physical and theoretical | Metallic elements
Journal Article
Green Chemistry, ISSN 1463-9262, 2014, Volume 16, Issue 8, pp. 3999 - 4008
Nornicotine can catalyze the intermolecular Mannich reaction in wet solvents and water to enable a green version of this versatile C-C bond forming reaction.... 
DENSITY FUNCTIONALS | ELEMENTS | CHEMICAL LINK | NICOTINE DEMETHYLATION | MOLECULAR-ORBITAL METHODS | PHYSIOLOGICAL CONDITIONS | DISEASE | BASIS-SETS | AQUEOUS ALDOL REACTION | HARTREE-FOCK | CHEMISTRY, MULTIDISCIPLINARY | Carbon-carbon composites | Solvents | Ketones | Chemical reactions | Mathematical models | Formations | Catalysis | Bonding
Journal Article
by Lankau, T and Yu, CH
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2011, Volume 13, Issue 28, pp. 12758 - 12769
Journal Article
Green Chem, ISSN 1463-9262, 2014, Volume 16, Issue 8, pp. 3999 - 4008
Nornicotine can catalyze the intermolecular Mannich reaction in wet solvents and water to enable a green version of this versatile C–C bond forming reaction.... 
Journal Article
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