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JCC
2007
79views more  JCC 2007»
15 years 6 months ago
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...
H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. ...
CPC
2007
88views more  CPC 2007»
15 years 6 months ago
Zero-Free Intervals for Flow Polynomials of Near-Cubic Graphs
Let P(G,t) and F(G,t) denote the chromatic and flow polynomials of a graph G. G.D. Birkhoff and D.C. Lewis showed that, if G is a plane near triangulation, then the only zeros of...
Bill Jackson
GD
2007
Springer
16 years 20 days ago
A Bipartite Strengthening of the Crossing Lemma
Let G = (V, E) be a graph with n vertices and m ≥ 4n edges drawn in the plane. The celebrated Crossing Lemma states that G has at least Ω(m3 /n2 ) pairs of crossing edges; or ...
Jacob Fox, János Pach, Csaba D. Tóth
GD
2007
Springer
16 years 20 days ago
Constrained Simultaneous and Near-Simultaneous Embeddings
A geometric simultaneous embedding of two graphs G1 = (V1, E1) and G2 = (V2, E2) with a bijective mapping of their vertex sets γ : V1 → V2 is a pair of planar straightline drawi...
Fabrizio Frati, Michael Kaufmann, Stephen G. Kobou...
GD
2006
Springer
15 years 10 months ago
Planarity Testing and Optimal Edge Insertion with Embedding Constraints
The planarization method has proven to be successful in graph drawing. The output, a combinatorial planar embedding of the so-called planarized graph, can be combined with state-o...
Carsten Gutwenger, Karsten Klein, Petra Mutzel