Karl N Kirschner
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GLYCAM06: a generalizable biomolecular force field. Carbohydrates
KN Kirschner, AB Yongye, SM Tschampel, J González‐Outeiriño, ...
Journal of computational chemistry 29 (4), 622-655, 2008
Solvent interactions determine carbohydrate conformation
KN Kirschner, RJ Woods
Proceedings of the National Academy of Sciences 98 (19), 10541-10545, 2001
Quantum Mechanical Study of the Nonbonded Forces in Water− Methanol Complexes
KN Kirschner, RJ Woods
The Journal of Physical Chemistry A 105 (16), 4150-4155, 2001
Do Hydroxyl Radical−Water Clusters, OH(H2O)n, n = 1−5, Exist in the Atmosphere?
MA Allodi, ME Dunn, J Livada, KN Kirschner, GC Shields
The Journal of Physical Chemistry A 110 (49), 13283-13289, 2006
Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H2O)n, n = 2−5
ME Dunn, TM Evans, KN Kirschner, GC Shields
The Journal of Physical Chemistry A 110 (1), 303-309, 2006
A glycam-based force field for simulations of lipopolysaccharide membranes: parametrization and validation
KN Kirschner, RD Lins, A Maass, TA Soares
Journal of chemical theory and computation 8 (11), 4719-4731, 2012
Quantum mechanical study of sulfuric acid hydration: Atmospheric implications
B Temelso, TE Morrell, RM Shields, MA Allodi, EK Wood, KN Kirschner, ...
The Journal of Physical Chemistry A 116 (9), 2209-2224, 2012
Global Search for Minimum Energy (H2O)n Clusters, n = 3−5
MB Day, KN Kirschner, GC Shields
The Journal of Physical Chemistry A 109 (30), 6773-6778, 2005
[{2, 6‐(Me2NCH2) 2C6H3} Sn] 2: An Intramolecularly Coordinated Diorganodistannyne
R Jambor, B Kašná, KN Kirschner, M Schürmann, K Jurkschat
Angewandte Chemie International Edition 47 (9), 1650-1653, 2008
Principal component and clustering analysis on molecular dynamics data of the ribosomal L11· 23S subdomain
A Wolf, KN Kirschner
Journal of molecular modeling 19 (2), 539-549, 2013
Reconciling solvent effects on rotamer populations in carbohydrates A joint MD and NMR analysis
J Gonzalez-Outeiriño, KN Kirschner, S Thobhani, RJ Woods
Canadian journal of chemistry 84 (4), 569-579, 2006
Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5, 8-diradicals
FC Pickard IV, RL Shepherd, AE Gillis, ME Dunn, S Feldgus, ...
The Journal of Physical Chemistry A 110 (7), 2517-2526, 2006
The limitations of certain density functionals in modeling neutral water clusters
GC Shields, KN Kirschner
Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal …, 2008
Ramachandran‐type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field
AM Salisburg, AL Deline, KW Lexa, GC Shields, KN Kirschner
Journal of computational chemistry 30 (6), 910-921, 2009
Exploration of the Potential Energy Surfaces, Prediction of Atmospheric Concentrations, and Prediction of Vibrational Spectra for the HO2···(H2O)n (n = 1−2 …
KS Alongi, TS Dibble, GC Shields, KN Kirschner
The Journal of Physical Chemistry A 110 (10), 3686-3691, 2006
Pople's Gaussian‐3 model chemistry applied to an investigation of (H2O)8 water clusters
MB Day, KN Kirschner, GC Shields
International journal of quantum chemistry 102 (5), 565-572, 2005
Calculating interaction energies using first principle theories: Consideration of basis set superposition error and fragment relaxation
KN Kirschner, JB Sorensen, JP Bowen
Journal of chemical education 84 (7), 1225, 2007
Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum‐mechanical method
MW Jurema, KN Kirschner, GC Shields
Journal of computational chemistry 14 (11), 1326-1332, 1993
[{2, 6‐(Me2NCH2) 2C6H3} Sn] 2: ein intramolekular koordiniertes Diorganodistannin
R Jambor, B Kašná, KN Kirschner, M Schürmann, K Jurkschat
Angewandte Chemie 120 (9), 1674-1677, 2008
NMR structures of thiostrepton derivatives for characterization of the ribosomal binding site
HRA Jonker, S Baumann, A Wolf, S Schoof, F Hiller, KW Schulte, ...
Angewandte Chemie International Edition 50 (14), 3308-3312, 2011
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