Geodesic interpolation for reaction pathways

Implementation and performance of the artificial force induced reaction method in the GRRM17 program

(2017) Satoshi Maeda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

(2017) Zachary W. Ulissi et al.   Nature Communications

Methods for exploring reaction space in molecular systems

(2017) Amanda L. Dewyer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Path optimization by a variational reaction coordinate method. II. Improved computational efficiency through internal coordinates and surface interpolation

(2016) Adam B. Birkholz et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

(2016) Ziqin Rong et al.   JOURNAL OF CHEMICAL PHYSICS

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

(2016) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

Path optimization by a variational reaction coordinate method. I. Development of formalism and algorithms

(2015) Adam B. Birkholz et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

(2015) Fang Liu et al.   Journal of Chemical Theory and Computation

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

(2014) Satoshi Maeda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Improved initial guess for minimum energy path calculations

(2014) Søren Smidstrup et al.   JOURNAL OF CHEMICAL PHYSICS

An automated method to find transition states using chemical dynamics simulations

(2014) Emilio Martínez-Núñez   JOURNAL OF COMPUTATIONAL CHEMISTRY

Discovering chemistry with an ab initio nanoreactor

(2014) Lee-Ping Wang et al.   Nature Chemistry

The Path to Efficiency: Fast Marching Method for Safer, More Efficient Mobile Robot Trajectories

(2013) Alberto Valero-Gomez et al.   IEEE ROBOTICS & AUTOMATION MAGAZINE

Generating Efficient Quantum Chemistry Codes for Novel Architectures

(2012) Alexey V. Titov et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Dehydro-Diels−Alder Reaction

(2008) Pablo Wessig et al.   CHEMICAL REVIEWS

Optimization methods for finding minimum energy paths

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

Chemical reaction paths and calculus of variations

(2008) Wolfgang Quapp   THEORETICAL CHEMISTRY ACCOUNTS