Wolfgang Quapp

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TUNE YOUR RESONANCE AND FIND A NEW ONE: EFFECTS OF ISOTOPIC SUBSTITUTION AND VIBRATIONAL EXCITATION IN HCNO

Manfred Winnewisser, Brenda P. Winnewisser, K. Sarka, 1992 .

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, 2001, J. Comput. Chem..

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

Michael Hirsch, Hans Lischka, Wolfgang Quapp, 2002, J. Comput. Chem..

Improved RGF method to find saddle points

Michael Hirsch, Wolfgang Quapp, W. Quapp, 2002, J. Comput. Chem..

Reply to the comment by Sheppard and Henkelman on the nudged elastic band method

Wolfgang Quapp, Josep Maria Bofill, 2011, J. Comput. Chem..

Some Mathematical Reasoning on the Artificial Force Induced Reaction Method

Wolfgang Quapp, Josep Maria Bofill, J. M. Bofill, 2019, J. Comput. Chem..

A comment to the nudged elastic band method

Wolfgang Quapp, Josep Maria Bofill, 2010, J. Comput. Chem..

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

Michael Hirsch, Dietmar Heidrich, Wolfgang Quapp, 1998, J. Comput. Chem..

Reaction rates in a theory of mechanochemical pathways

Wolfgang Quapp, Josep Maria Bofill, 2016, J. Comput. Chem..

Transition state theory with Tsallis statistics

Alraune Zech, Wolfgang Quapp, W. Quapp, 2009, J. Comput. Chem..

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

Wolfgang Quapp, W. Quapp, 2007, J. Comput. Chem..

Reaction pathways and projection operators: Application to string methods

Wolfgang Quapp, W. Quapp, 2004, J. Comput. Chem..

THE INFRARED SPECTRUM OF FULMINIC ACID

Manfred Winnewisser, Brenda P. Winnewisser, G. Wagner, 1992 .

Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods

Wolfgang Quapp, Jaime Rubio Martínez, Guillermo Albareda, 2018 .

Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics

Wolfgang Quapp, Josep Maria Bofill, J. M. Bofill, 2014, Theoretical Chemistry Accounts.

An approach to reaction path branching using valley–ridge inflection points of potential-energy surfaces

Michael Hirsch, Dietmar Heidrich, Wolfgang Quapp, 2004 .

Unusual reaction paths of SN2 nucleophile substitution reactions CH4 + H− → CH4 + H− and CH4 + F− → CH3F + H−: Quantum chemical calculations

Wolfgang Quapp, Ruslan M. Minyaev, Benjamin Schmidt, 2013 .

High-Temperature Infrared Measurements in the Region of the Bending Fundamental of H12C14N, H12C15N, and H13C14N

Manfred Winnewisser, Wolfgang Quapp, Arthur G. Maki, 2000 .

Following the streambed reaction on potential-energy surfaces: a new robust method

Michael Hirsch, Dietmar Heidrich, Wolfgang Quapp, 2000 .

REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS

Wolfgang Quapp, W. Quapp, 2003 .

How does a reaction path branching take place? A classification of bifurcation events

Wolfgang Quapp, W. Quapp, 2004 .

Exploration of cyclopropyl radical ring opening to allyl radical by Newton trajectories: importance of valley-ridge inflection points to understand the topography

Wolfgang Quapp, Antoni Aguilar-Mogas, Josep Maria Bofill, 2011 .

An empirical, variational method of approach to unsymmetric valley-ridge inflection points

Wolfgang Quapp, W. Quapp, Benjamin Schmidt, 2011 .

Analysis of the concept of minimum energy path on the potential energy surface of chemically reacting systems

Dietmar Heidrich, Wolfgang Quapp, D. Heidrich, 1984 .

Bifurcation of reaction pathways: the set of valley ridge inflection points of a simple three-dimensional potential energy surface

Michael Hirsch, Dietmar Heidrich, Wolfgang Quapp, 1998 .

THE GROWING STRING METHOD FOR FLOWS OF NEWTON TRAJECTORIES BY A SECOND ORDER METHOD

Wolfgang Quapp, W. Quapp, 2009 .

Variational nature, integration, and properties of Newton reaction path.

Wolfgang Quapp, Josep Maria Bofill, J. M. Bofill, 2011, The Journal of chemical physics.

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, W. Quapp, 2001, J. Comput. Chem..

A Valley Following Method

Wolfgang Quapp, 2003 .

Valley ridge inflection points on the potential energy surfaces of H2S, H2Se and H2CO

Wolfgang Quapp, V. V. Melnikov, W. Quapp, 2001 .

A growing string method for the reaction pathway defined by a Newton trajectory.

Wolfgang Quapp, W. Quapp, 2005, The Journal of chemical physics.

Gradient extremals and valley floor bifurcations on potential energy surfaces

Wolfgang Quapp, W. Quapp, 1989 .

The set of valley–ridge inflection points on the potential energy surface of water

Michael Hirsch, Dietmar Heidrich, Wolfgang Quapp, 1999 .

Infrared Transitions of H 12 C 14 N and H 12 C 15 N between 500 and 10 000 cm 01

Sieghard Albert, Wolfgang Quapp, Arthur G. Maki, 1996 .

Searching minima of an N-dimensional surface: A robust valley following method

Wolfgang Quapp, W. Quapp, 2001 .

A genetic algorithm based technique for locating first-order saddle point using a gradient dominated recipe

Wolfgang Quapp, Pinaki Chaudhury, S. Bhattacharyya, 2000 .

A gradient-only algorithm for tracing a reaction path uphill to the saddle of a potential energy surface

Wolfgang Quapp, W. Quapp, 1996 .