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

Improved constrained optimization method for reaction-path determination in the generalized hybrid orbital quantum mechanical/molecular mechanical calculations

(2013) Jaewoon Jung et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic simulations of rare events using gentlest ascent dynamics

(2012) Amit Samanta et al.   JOURNAL OF CHEMICAL PHYSICS

Heating and flooding: A unified approach for rapid generation of free energy surfaces

(2012) Ming Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Improving Upon String Methods for Transition State Discovery

(2012) Hugh Chaffey-Millar et al.   Journal of Chemical Theory and Computation

Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration

(2012) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Automated Transition State Searches without Evaluating the Hessian

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

An enhanced splined saddle method

(2011) S. Alireza Ghasemi et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient exploration of reaction paths via a freezing string method

(2011) Andrew Behn et al.   JOURNAL OF CHEMICAL PHYSICS

Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications

(2011) Andrew Behn et al.   Journal of Chemical Theory and Computation

Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms

(2011) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Newton trajectories for finding stationary points on molecular potential energy surfaces

(2011) Yuli Liu et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Dynamic Mechanisms for Ammonia Borane Thermolysis in Solvent: Deviation from Gas-Phase Minimum-Energy Pathways

(2011) Paul M. Zimmerman et al.   Journal of Physical Chemistry Letters

The Taxadiene-Forming Carbocation Cascade

(2011) Young J. Hong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum Mechanical Modeling of Catalytic Processes

(2011) Alexis T. Bell et al.   Annual Review of Chemical and Biomolecular Engineering

Geometry optimization

(2011) H. Bernhard Schlegel   Wiley Interdisciplinary Reviews-Computational Molecular Science

Changing Lanes from Concerted to Stepwise Hydrogenation: The Reduction Mechanism of Frustrated Lewis Acid-Base Pair Trapped CO2 to Methanol by Ammonia-Borane

(2010) Lisa Roy et al.   CHEMISTRY-A EUROPEAN JOURNAL

Simultaneous Two-Hydrogen Transfer as a Mechanism for Efficient CO2Reduction

(2010) Paul M. Zimmerman et al.   INORGANIC CHEMISTRY

Methods for finding transition states on reduced potential energy surfaces

(2010) Steven K. Burger et al.   JOURNAL OF CHEMICAL PHYSICS

Taxadiene synthase structure and evolution of modular architecture in terpene biosynthesis

(2010) Mustafa Köksal et al.   NATURE

Oligomerization and Autocatalysis of NH2BH2with Ammonia−Borane

(2009) Paul M. Zimmerman et al.   INORGANIC CHEMISTRY

Decomposition of energy and free energy changes by following the flow of work along reaction path

(2009) Kevin Haas et al.   JOURNAL OF CHEMICAL PHYSICS

Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces

(2009) E. Cancès et al.   JOURNAL OF CHEMICAL PHYSICS

An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods

(2009) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Reaction Path Optimization with Holonomic Constraints and Kinetic Energy Potentials

(2009) Jason B. Brokaw et al.   Journal of Chemical Theory and Computation

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states

(2008) Anthony Goodrow et al.   JOURNAL OF CHEMICAL PHYSICS

A spline for your saddle

(2008) Rebecca Granot et al.   JOURNAL OF CHEMICAL PHYSICS

A hierarchical transition state search algorithm

(2008) Jorge M. del Campo et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization methods for finding minimum energy paths

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