Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

Geodesic interpolation for reaction pathways

(2019) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Minimum Mode Saddle Point Searches Using Gaussian Process Regression with Inverse-Distance Covariance Function

(2019) Olli-Pekka Koistinen et al.   Journal of Chemical Theory and Computation

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

(2019) Miquel Garcia‐Ratés et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Efficient evaluation of atom tunneling combined with electronic structure calculations

(2018) Vilhjálmur Ásgeirsson et al.   JOURNAL OF CHEMICAL PHYSICS

Hydride Transfer at the GaP(110)/Solution Interface: Mechanistic Implications for CO2 Reduction Catalyzed by Pyridine

(2017) Martina Lessio et al.   Journal of Physical Chemistry C

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

An automated nudged elastic band method

(2016) Esben L. Kolsbjerg et al.   JOURNAL OF CHEMICAL PHYSICS

Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation

(2016) Jiayong Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Minimum Mode Following Method for Finding First Order Saddle Points

(2016) Manuel Plasencia Gutiérrez et al.   Journal of Chemical Theory and Computation

Utility of the Nudged Elastic Band Method in Identifying the Minimum Energy Path of an Elementary Organometallic Reaction Step

(2016) Kate E. McPherson et al.   ORGANOMETALLICS

Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation

(2015) Pavel F. Bessarab et al.   COMPUTER PHYSICS COMMUNICATIONS

Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes

(2015) Nikolai A. Zarkevich et al.   JOURNAL OF CHEMICAL PHYSICS

Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions

(2015) Marko Melander et al.   Journal of Chemical Theory and Computation

Using bonding to guide transition state optimization

(2015) Adam B. Birkholz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improved initial guess for minimum energy path calculations

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

Nudged-elastic band used to find reaction coordinates based on the free energy

(2014) Matthias U. Bohner 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

Electronic Structure Analysis of the Oxygen-Activation Mechanism by FeII- and α-Ketoglutarate (αKG)-Dependent Dioxygenases

(2012) Shengfa Ye et al.   CHEMISTRY-A EUROPEAN JOURNAL

Which One among the Pt-Containing Anticancer Drugs More Easily Forms Monoadducts with G and A DNA Bases? A Comparative Study among Oxaliplatin, Nedaplatin, and Carboplatin

(2011) Marta E. Alberto et al.   INORGANIC CHEMISTRY

An overlap fitted chain of spheres exchange method

(2011) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Geometry optimization

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

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

An embedded cluster study of the formation of water on interstellar dust grains

(2009) T. P. M. Goumans et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Superlinearly converging dimer method for transition state search

(2008) Johannes Kästner et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization methods for finding minimum energy paths

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