Mode-tracking based stationary-point optimization

Interactive Chemical Reactivity Exploration

(2014) Moritz P. Haag et al.   CHEMPHYSCHEM

Studying chemical reactivity in a virtual environment

(2014) Moritz P. Haag et al.   FARADAY DISCUSSIONS

Unification of algorithms for minimum mode optimization

(2014) Yi Zeng et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [J. Chem. Phys. 140, 164115 (2014)]

(2014) Shaama Mallikarjun Sharada et al.   JOURNAL OF CHEMICAL PHYSICS

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

(2014) Shaama Mallikarjun Sharada et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems

(2014) Samuel T. Chill et al.   Journal of Chemical Theory and Computation

Growing string method with interpolation and optimization in internal coordinates: Method and examples

(2013) Paul M. Zimmerman   JOURNAL OF CHEMICAL PHYSICS

Reliable Transition State Searches Integrated with the Growing String Method

(2013) Paul Zimmerman   Journal of Chemical Theory and Computation

Automated discovery of chemically reasonable elementary reaction steps

(2013) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Real-time quantum chemistry

(2012) Moritz P. Haag et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Automated Transition State Searches without Evaluating the Hessian

(2012) Shaama Mallikarjun Sharada et al.   Journal of Chemical Theory and Computation

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

(2012) Thomas Weymuth et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybdenum Catalyst

(2009) Stephan Schenk et al.   CHEMISTRY-A EUROPEAN JOURNAL

Ligands for Dinitrogen Fixation at Schrock-Type Catalysts

(2009) Stephan Schenk et al.   INORGANIC CHEMISTRY

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Haptic quantum chemistry

(2009) Konrad H. Marti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand

(2008) Stephan Schenk et al.   INORGANIC CHEMISTRY

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM vibrational mode tracking

(2008) Carmen Herrmann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY