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The Journal of Physical Chemistry C, ISSN 1932-7447, 12/2018, Volume 122, Issue 48, pp. 27301 - 27313
Here, we present a thorough theoretical study of the adsorption of acrolein (ACO), acrylonitrile (ACN), and acrylamide (ACA) on Cu(100) surface. For this... 
CATALYSIS | CHEMISORPTION | ACRYLONITRILE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | DIPOLE | MOLECULES | BADER | TEMPERATURE-PROGRAMMED DESORPTION | METAL-CLUSTERS | DENSITY-FUNCTIONAL THEORY
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2019, Volume 21, Issue 1, pp. 124 - 131
Three different models for endohedral metallofullerene structure prediction are compared, revealing the physical origin of the stability of these compounds.... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 7, pp. 5465 - 5476
We present a theoretical study of neutral clusters of beta-alanine molecules in the gas phase, (beta-ala)(n) n <= 5. Classical molecular dynamics simulations... 
DENSITY FUNCTIONALS | INTRAMOLECULAR HYDROGEN | MOLECULAR-DYNAMICS | THERMOCHEMICAL KINETICS | SIDE-CHAIN | WEAK-INTERACTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | NONCOVALENT INTERACTIONS | HYDROGEN-BOND COOPERATIVITY | NUCLEIC-ACIDS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 02/2017, Volume 19, Issue 7, pp. 5465 - 5476
We present a theoretical study of neutral clusters of beta -alanine molecules in the gas phase, ( beta -ala)nn less than or equal to 5. Classical molecular... 
Functionals | Structural stability | Clusters | Amino acids | Formations | Assessments | Dynamical systems | Gas phases
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 30, pp. 19646 - 19655
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2017, Volume 19, Issue 30, pp. 19646 - 19655
We present an extension of the structural motif model [Cioslowski et al., J. Am. Chem. Soc., 2000, 122, 8265], originally proposed to predict the relative... 
Journal Article
Chemical communications (Cambridge, England), ISSN 1364-548X, 2018, Volume 54, Issue 27, pp. 3399 - 3402
The addition of nucleophilic imines, using 2-hydroxybenzophenone as a chemical auxiliary, is presented. The addition of nucleophilic imines, using... 
ORGANOCATALYSIS | ASYMMETRIC-SYNTHESIS | IMIDES | CHEMISTRY, MULTIDISCIPLINARY | ALPHA,BETA-UNSATURATED ALDEHYDES | MICHAEL ADDITION | Imines | Chemical bonds | Hydrogen bonding
Journal Article
ACS Catalysis, ISSN 2155-5435, 03/2018, Volume 8, Issue 3, pp. 1884 - 1890
An organocatalytic strategy for the synthesis of tetrasubstituted pyrrolidines with monoactivated azomethine ylides in high enantiomeric excess and excellent... 
organocatalysis | hydrogen bond activation | cycloaddition | thiourea | pyrrolidines | CATALYTIC ASYMMETRIC CONSTRUCTION | ONE-POT | CHEMISTRY, PHYSICAL | ALDEHYDES | MOLECULES | DIVERSITY | BEARING | DERIVATIVES | CONJUGATE ADDITION
Journal Article
Nature chemistry, ISSN 1755-4330, 11/2015, Volume 7, Issue 11, pp. 927 - 934
Fullerene anions and cations have unique structural, electronic, magnetic and chemical properties that make them substantially different from neutral... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2017, Volume 13, Issue 3, pp. 992 - 1009
The Microcanonical Metropolis Monte Carlo method, based on a random sampling of the density of states, is revisited for the study of molecular fragmentation in... 
MOMENTUM SPECTROSCOPY | LOW-ENERGY ELECTRONS | SMALL CARBON CLUSTERS | STATES | RECOIL-ION | AB-INITIO | PHASE-TRANSITION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | ATOMIC CLUSTERS | IONIZATION
Journal Article
Journal of Molecular Catalysis. A, Chemical, ISSN 1381-1169, 11/2016, Volume 423, pp. 308 - 318
[Display omitted] •Density functional theory calculations are used to explore the potential energy surface of the reactions.•Thermodinamic versus kinetic... 
Computational homogenous catalysis | Beta-ketosulfones | Iminium ion | Beta-ketosulfoxides | Aminocatalysis | MICHAEL REACTION | CATALYSIS | ALPHA,BETA-UNSATURATED ALDEHYDES | CHEMISTRY, PHYSICAL | HARTREE-FOCK | ORGANOCATALYTIC CONJUGATE ADDITION | DENSITY-FUNCTIONAL GEOMETRIES | CHEMISTRY | ASYMMETRIC ORGANOCATALYSIS | ENERGIES
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2018, Volume 122, Issue 16, pp. 4153 - 4166
Journal Article
Synlett, ISSN 0936-5214, 03/2015, Volume 26, Issue 4, pp. 494 - 500
Abstract The copper-catalyzed hydro- and carboboration of strained alkenes is presented. The reaction is highly diastereoselective and affords boronic ester... 
letter | chemoselectivity | catalysis | copper | bicyclic compounds | boron | AZABICYCLIC ALKENES | HYDROBORATION | REACTIVITY | CHEMISTRY, ORGANIC | ALPHA,BETA-UNSATURATED CARBONYL-COMPOUNDS | ALKYNES | BIS(PINACOLATO)DIBORON | ARYL | 3-COMPONENT CARBOBORATION | CYCLIZATION
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 10/2017, Volume 121, Issue 42, pp. 23505 - 23510
Organic charge transfer (CT) compounds display a wide range of exotic electronic properties (charge-density wave stabilization, Peierls transitions, etc.)... 
ELECTRONIC-PROPERTIES | MOLECULAR ORGANIC CONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | TETRACYANOQUINODIMETHANE THIN-FILMS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | LEVEL ALIGNMENT
Journal Article
Chemical science (Cambridge), ISSN 2041-6520, 2019, Volume 10, Issue 15, pp. 4346 - 4351
BODIPY as an EWG in asymmetric catalysis is presented. In this work we have found that a BODIPY can be used as an electron withdrawing group for the activation... 
FUNCTIONALIZATION | DIELS-ALDER | DYES | TRIENAMINE CATALYSIS | ALKYLATION | CHEMISTRY | AGENTS | DERIVATIVES | CHEMISTRY, MULTIDISCIPLINARY | ACCESS | PROBES
Journal Article
Advanced materials (Weinheim), ISSN 0935-9648, 2016, Volume 28, Issue 30, pp. 6515 - 6515
On page 6332, J. Gómez‐Herrero, F. Zamora, and co‐workers describe the isolation of antimonene, a new allotrope of antimony that consists of a single layer of... 
antimonene | micromechanical exfoliation | black phosphorus | 2D materials | environmental stability
Journal Article
Journal of Physics: Conference Series, ISSN 1742-6588, 09/2015, Volume 635, Issue 7
Conference Proceeding