Wolfgang Quapp - researchr alias

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Viewing Publication 1 - 11 from 11

2020

Some Mathematical Reasoning on the Artificial Force Induced Reaction MethodWolfgang Quapp, Josep Maria Bofill. jcc, 41(7):629-634, 2020. [doi]

2016

Reaction rates in a theory of mechanochemical pathwaysWolfgang Quapp, Josep Maria Bofill. jcc, 37(27):2467-2478, 2016. [doi]

2011

Reply to the comment by Sheppard and Henkelman on the nudged elastic band methodWolfgang Quapp, Josep Maria Bofill. jcc, 32(8):1772-1773, 2011. [doi]

2010

Transition state theory with Tsallis statisticsWolfgang Quapp, Alraune Zech. jcc, 31(3):573-585, 2010. [doi]

A comment to the nudged elastic band methodWolfgang Quapp, Josep Maria Bofill. jcc, 31(13):2526-2531, 2010. [doi]

2007

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)alanineWolfgang Quapp. jcc, 28(11):1834-1847, 2007. [doi]

2004

Reaction pathways and projection operators: Application to string methodsWolfgang Quapp. jcc, 25(10):1277-1285, 2004. [doi]

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 acetyleneMichal Dallos, Hans Lischka, Elizete Ventura Do Monte, Michael Hirsch, Wolfgang Quapp. jcc, 23(5):576-583, 2002. [doi]

Improved RGF method to find saddle pointsMichael Hirsch, Wolfgang Quapp. jcc, 23(9):887-894, 2002. [doi]

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]Wolfgang Quapp. jcc, 22(5):537-540, 2001. [doi]

1998

Searching for saddle points of potential energy surfaces by following a reduced gradientWolfgang Quapp, Michael Hirsch, Olaf Imig, Dietmar Heidrich. jcc, 19(9):1087-1100, 1998. [doi]

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