Search results
- 1.0422177 - ÚOCHB 2014 RIV CZ eng J - Journal Article
Riley, Kevin Eugene - Murray, J. S. - Fanfrlík, Jindřich - Řezáč, Jan - Solá, R. J. - Concha, M. C. - Ramos, F. M. - Politzer, P.
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds.
Journal of Molecular Modeling. Roč. 19, č. 11 (2013), s. 4651-4659. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058
Institutional support: RVO:61388963
Keywords : dispersion * electrostatics * halogen bonding * noncovalent interactions
Subject RIV: CE - Biochemistry
Impact factor: 1.867, year: 2013
Permanent Link: http://hdl.handle.net/11104/0228373 - 2.0385745 - ÚOCHB 2013 RIV NL eng J - Journal Article
Politzer, P. - Riley, Kevin Eugene - Bulat, F. A. - Murray, J. S.
Perspectives on halogen bonding and other sigma-hole interactions: Lex parsimoniae (Occam's Razor).
Computational and Theoretical Chemistry. Roč. 998, SI (2012), s. 2-8. ISSN 2210-271X. E-ISSN 1872-7999
Institutional research plan: CEZ:AV0Z40550506
Keywords : halogen bonding * alpha-Hole bonding * hydrogen bonding * electrostatics/polarization * dispersion * electrostatic potentials
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.139, year: 2012
Permanent Link: http://hdl.handle.net/11104/0007502 - 3.0378900 - ÚOCHB 2013 RIV CZ eng J - Journal Article
Hennemann, M. - Murray, J. S. - Politzer, P. - Riley, Kevin Eugene - Clark, T.
Polarization-induced sigma-holes and hydrogen bonding.
Journal of Molecular Modeling. Roč. 18, č. 6 (2012), s. 2461-2469. ISSN 1610-2940. E-ISSN 0948-5023
Institutional research plan: CEZ:AV0Z40550506
Keywords : hydrogen bond * sigma-hole * polarization * field effect * ab initio calculation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.984, year: 2012
Permanent Link: http://hdl.handle.net/11104/0210221 - 4.0370773 - ÚOCHB 2012 RIV CZ eng J - Journal Article
Riley, K. E. - Murray, J. S. - Fanfrlík, Jindřich - Řezáč, Jan - Solá, R. J. - Concha, M. C. - Ramos, F. M. - Politzer, P.
Halogen bond tunability I: the effects of aromatic fluorine substitution on the strenghts of halogen-bonding interactions involving chlorine, bromine, and iodine.
Journal of Molecular Modeling. Roč. 17, č. 12 (2011), s. 3309-3318. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : bromobenzenes * chlorobenzenes * electrostatic potentials * fluorine substitution * halogen bonding * iodobenzenes * tunability
Subject RIV: CC - Organic Chemistry
Impact factor: 1.797, year: 2011
Permanent Link: http://hdl.handle.net/11104/0204471 - 5.0327916 - ÚOCHB 2010 RIV US eng J - Journal Article
Riley, Kevin Eugene - Murray, J. S. - Politzer, P. - Concha, M. C. - Hobza, Pavel
Br • • •O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone.
Journal of Chemical Theory and Computation. Roč. 5, č. 1 (2009), s. 155-163. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Grant - others:NSF EPSCOR(US) EPS0701525
Institutional research plan: CEZ:AV0Z40550506
Keywords : halogen bonding * ab initio calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.804, year: 2009
Permanent Link: http://hdl.handle.net/11104/0174352 - 6.0315854 - ÚOCHB 2009 RIV DE eng J - Journal Article
Murray, J. S. - Concha, M. C. - Lane, P. - Hobza, Pavel - Politzer, P.
Blue shifts vs red shifts in sigma-hole bonding.
[Modrý posun vs. červený posun ve vazbách obsahujících sigma-potenciálovou díru.]
Journal of Molecular Modeling. Roč. 14, č. 8 (2008), s. 699-704. ISSN 1610-2940. E-ISSN 0948-5023
Institutional research plan: CEZ:AV0Z40550506
Keywords : blue shifting * electrostatic potentials * hydrogen bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0165944