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Journal of the American Chemical Society, ISSN 0002-7863, 03/2009, Volume 131, Issue 9, pp. 3126 - 3127
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2014, Volume 136, Issue 5, pp. 2017 - 2025
Many experiments have shown that nickel with monodentate phosphine ligands favors the C(aryl)-O activation over the C(acyl)-O activation for aryl esters.... 
DENSITY FUNCTIONALS | TRANSITION-ELEMENTS | CROSS-COUPLING REACTIONS | DIRECT ARYLATION | STRAIN-RELEASE | DONOR-ACCEPTOR PROPERTIES | NICKEL CATALYSIS | C-O BONDS | CHEMISTRY, MULTIDISCIPLINARY | GRIGNARD-REAGENTS | PHENOL DERIVATIVES
Journal Article
Angewandte Chemie. International Edition, ISSN 1433-7851, 2017, Volume 56, Issue 34, pp. 10070 - 10086
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/2008, Volume 130, Issue 31, pp. 10187 - 10198
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 08/2010, Volume 114, Issue 33, pp. 8658 - 8664
Substituent effects in Cl − ••• C 6 H 6− n X n complexes, models for anion/π interactions, have been examined using density functional theory and robust ab... 
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 05/2005, Volume 38, Issue 5, pp. 379 - 385
Pauling proposed that '' enzymes are molecules that are complementary in structure to the activated complexes of the reactions that they catalyze,..., [rather... 
DECARBOXYLASE | BARRIER HYDROGEN-BONDS | MECHANISM | AFFINITY | ENZYMATIC CATALYSIS | HYDROLYSIS | ENERGETICS | BINDING-ENERGY | SIMULATIONS | EFFICIENCY | CHEMISTRY, MULTIDISCIPLINARY | Catalysis - drug effects | Animals | Enzymes - metabolism | Metals - pharmacology | Enzymes | Catalytic antibodies | Catalysis | Research | Structure
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 06/2016, Volume 138, Issue 21, pp. 6861 - 6868
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 09/2007, Volume 129, Issue 35, pp. 10646 - 10647
Computations of activation barriers and reaction energies for 1,3-dipolar cycloadditions by a high-accuracy quantum mechanical method (CBS-QB3) now reveal... 
CHEMISTRY | BARRIERS | ACTIVATION-ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | REACTION ENERGETICS | Nitriles | Ring formation (Chemistry) | Chemical properties | Analysis
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 04/2008, Volume 130, Issue 13, pp. 4517 - 4526
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2010, Volume 132, Issue 8, pp. 2496 - 2497
The reversal of regioselectivity in a Pd-catalyzed cross-coupling reaction of an aryl chloro triflate with different ligands, established by FU and co-workers,... 
ZERO-VALENT PALLADIUM | DFT | ARYL HALIDE | MECHANISM | COMPLEXES | REACTIVITY | BOND ACTIVATION | MODEL | OXIDATIVE ADDITION | CHEMISTRY, MULTIDISCIPLINARY | ARYLBORONIC ACIDS | Palladium catalysts | Ligands | Dichloropropane | Chemical properties
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 2017, Volume 50, Issue 3, pp. 539 - 543
Computational chemistry and biochemistry began with Isaac Newton's classical mechanics in the 17th century and the establishment of quantum mechanics in the... 
NEURAL-NETWORKS | FREE-ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | PREDICTION
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/2008, Volume 130, Issue 33, pp. 10854 - 10855
The prevailing views of substituent effects in the sandwich configuration of the benzene dimer are flawed. For example, in the polar/Pi model of Cozzi and... 
PI-PI-INTERACTIONS | DESIGN | AROMATIC STACKING INTERACTIONS | SANDWICH | CHEMISTRY, MULTIDISCIPLINARY | Reproducibility of Results | Models, Chemical | Computer Simulation | Benzene - chemistry | Fluorobenzenes - chemistry | Static Electricity | Dimerization
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 2005, Volume 1, Issue 1, pp. 70 - 77
The conductor-like polarizable continuum model (CPCM) using several cavity models is applied to compute aqueous solvation free energies for a number of organic... 
ALKALINE-HYDROLYSIS | PK(A) VALUES | REACTION FIELD CALCULATIONS | CARBOXYLIC-ACID ESTERS | AB-INITIO | DENSITY-FUNCTIONAL THEORY | DIMETHYL-SULFOXIDE SOLUTIONS | THEORETICAL-ANALYSIS | REACTION PATHWAYS | HARTREE-FOCK | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2010, Volume 6, Issue 2, pp. 395 - 404
We have assessed integration grid errors arising from the use of popular DFT quadrature schemes for a set of 34 organic reaction energies. The focus is... 
KINETICS | PERFORMANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | QUADRATURE | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTIONS | EXCHANGE | MAIN-GROUP THERMOCHEMISTRY | GAUSSIAN-BASIS SETS | HYBRID DENSITY FUNCTIONALS | ACCURACY
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2007, Volume 129, Issue 6, pp. 1805 - 1815
The successive replacement of CH moieties by nitrogen atoms in oligoacenes (benzene to hexacene) has been studied computationally at the... 
AROMATIC-HYDROCARBONS | CHARGE-TRANSPORT PROPERTIES | SUPRAMOLECULAR SYNTHONS | MOLECULAR-ORBITAL METHODS | HYDROGEN-BOND | THIN-FILM TRANSISTORS | CRYSTAL-STRUCTURES | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | FIELD-EFFECT TRANSISTORS | GROUND-STATES
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 09/2017, Volume 50, Issue 9, pp. 2297 - 2308
Bioorthogonal chemistry has had a major impact on the study of biological processes in vivo. Biomolecules of interest can be tracked by using probes and... 
DENSITY FUNCTIONALS | AZIDE-ALKYNE CYCLOADDITION | 1,3-DIPOLAR CYCLOADDITIONS | DIELS-ALDER REACTIVITIES | TRANSITION-STATE | COPPER-FREE | MOLECULAR-ORBITAL THEORY | ENERGIES | FREE CLICK CHEMISTRY | CHEMISTRY, MULTIDISCIPLINARY | ACTIVATION STRAIN MODEL
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/2012, Volume 134, Issue 34, pp. 14118 - 14126
Journal Article
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