Finding the transition state without initial guess: The growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine.

[BibT_eX]

[DOI]

Wolfgang Quapp

J. Comput. Chem., 2007

2004

Reaction pathways and projection operators: Application to string methods.

[BibT_eX]

[DOI]

Wolfgang Quapp

J. Comput. Chem., 2004

2002

Improved RGF method to find saddle points.

[BibT_eX]

[DOI]

Michael Hirsch

Wolfgang Quapp

J. Comput. Chem., 2002

Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene.

[BibT_eX]

[DOI]

Michal Dallos

Hans Lischka

Elizete Ventura Do Monte

Michael Hirsch

Wolfgang Quapp

J. Comput. Chem., 2002

2001

Comment On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406].

[BibT_eX]

[DOI]

Wolfgang Quapp

J. Comput. Chem., 2001

1998

Searching for saddle points of potential energy surfaces by following a reduced gradient.

[BibT_eX]

[DOI]