Monica Concha
Monica Concha
USDA
E-mailová adresa ověřena na: uno.edu
Název
Citace
Citace
Rok
An overview of halogen bonding
P Politzer, P Lane, MC Concha, Y Ma, JS Murray
Journal of molecular modeling 13 (2), 305-311, 2007
12112007
σ-hole bonding between like atoms; a fallacy of atomic charges
P Politzer, JS Murray, MC Concha
Journal of molecular modeling 14 (8), 659-665, 2008
3592008
Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors
P Politzer, JS Murray, MC Concha
Journal of Molecular Modeling 13 (6-7), 643-650, 2007
3342007
An electrostatic interaction correction for improved crystal density prediction
P Politzer, J Martinez, JS Murray, MC Concha, A Toro-Labbe
Molecular Physics 107 (19), 2095-2101, 2009
3212009
Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine
KE Riley, JS Murray, J Fanfrlík, J Řezáč, RJ Solá, MC Concha, FM Ramos, ...
Journal of molecular modeling 17 (12), 3309-3318, 2011
3182011
Br··· O complexes as probes of factors affecting halogen bonding: interactions of bromobenzenes and bromopyrimidines with acetone
KE Riley, JS Murray, P Politzer, MC Concha, P Hobza
Journal of Chemical Theory and Computation 5 (1), 155-163, 2009
2982009
Blue shifts vs red shifts in σ-hole bonding
JS Murray, MC Concha, P Lane, P Hobza, P Politzer
Journal of molecular modeling 14 (8), 699-704, 2008
2292008
Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C–NO2/N–NO2 bond dissociation energies
JS Murray, MC Concha, P Politzer
Molecular Physics 107 (1), 89-97, 2009
2182009
A possible crystal volume factor in the impact sensitivities of some energetic compounds
M Pospíšil, P Vávra, MC Concha, JS Murray, P Politzer
Journal of molecular modeling 16 (5), 895-901, 2010
2102010
Catalytic hydrodeoxygenation of methyl-substituted phenols: Correlations of kinetic parameters with molecular properties
FE Massoth, P Politzer, MC Concha, JS Murray, J Jakowski, J Simons
The Journal of Physical Chemistry B 110 (29), 14283-14291, 2006
1932006
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
KE Riley, JS Murray, J Fanfrlík, J Řezáč, RJ Solá, MC Concha, FM Ramos, ...
Journal of molecular modeling 19 (11), 4651-4659, 2013
1612013
The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes
P Politzer, JS Murray, MC Concha
International journal of quantum chemistry 88 (1), 19-27, 2002
1452002
Computational investigation of the structures and relative stabilities of amino/nitro derivatives of ethylene
P Politzer, MC Concha, ME Grice, JS Murray, P Lane
Journal of Molecular Structure: THEOCHEM 452 (1-3), 75-83, 1998
1251998
Reactivities of sites on (5, 5) single-walled carbon nanotubes with and without a Stone-Wales defect
TC Dinadayalane, JS Murray, MC Concha, P Politzer, J Leszczynski
Journal of Chemical Theory and Computation 6 (4), 1351-1357, 2010
1202010
Computational prediction of standard gas, liquid, and solid‐phase heats of formation and heats of vaporization and sublimation
P Politzer, Y Ma, P Lane, MC Concha
International journal of quantum chemistry 105 (4), 341-347, 2005
1142005
Sensitivity and the available free space per molecule in the unit cell
M Pospíšil, P Vávra, MC Concha, JS Murray, P Politzer
Journal of molecular modeling 17 (10), 2569-2574, 2011
1102011
The reaction force: Three key points along an intrinsic reaction coordinate
P Politzer, A Toro-Labbé, S Gutiérrez-Oliva, B Herrera, P Jaque, ...
Journal of Chemical Sciences 117 (5), 467-472, 2005
1002005
Computational characterization of energetic materials
P Politzer, JS Murray, JM Seminario, P Lane, ME Grice, MC Concha
Journal of Molecular Structure: THEOCHEM 573 (1-3), 1-10, 2001
962001
Analysis of two intramolecular proton transfer processes in terms of the reaction force
A Toro-Labbé, S Gutiérrez-Oliva, MC Concha, JS Murray, P Politzer
The Journal of chemical physics 121 (10), 4570-4576, 2004
762004
Nonlocal density functional calculation of gas phase heats of formation
D Habibollahzadeh, ME Grice, MC Concha, JS Murray, P Politzer
Journal of Computational Chemistry 16 (5), 654-658, 1995
761995
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Články 1–20