标题
Automated discovery of chemically reasonable elementary reaction steps
作者
关键词
-
出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 34, Issue 16, Pages 1385-1392
出版商
Wiley
发表日期
2013-03-18
DOI
10.1002/jcc.23271
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning
- (2012) Matthew A. Kayala et al. Journal of Chemical Information and Modeling
- 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
- Unraveling Reaction Pathways and Specifying Reaction Kinetics for Complex Systems
- (2012) R. Vinu et al. Annual Review of Chemical and Biomolecular Engineering
- A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies
- (2012) Jonathan E. Sutton et al. ACS Catalysis
- Learning to Predict Chemical Reactions
- (2011) Matthew A. Kayala et al. Journal of Chemical Information and Modeling
- 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
- Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites
- (2011) Paul M. Zimmerman et al. Journal of Chemical Theory and Computation
- 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
- 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
- Natural bond orbital methods
- (2011) Eric D. Glendening et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Automated mechanism generation. Part 2: application to atmospheric chemistry of alkanes and oxygenates
- (2010) Shumaila S. Khan et al. JOURNAL OF ATMOSPHERIC CHEMISTRY
- Automated mechanism generation. Part 1: mechanism development and rate constant estimation for VOC chemistry in the atmosphere
- (2010) Shumaila S. Khan et al. JOURNAL OF ATMOSPHERIC CHEMISTRY
- Synthesis Explorer: A Chemical Reaction Tutorial System for Organic Synthesis Design and Mechanism Prediction
- (2009) Jonathan H. Chen et al. JOURNAL OF CHEMICAL EDUCATION
- No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms
- (2009) Jonathan H. Chen et al. Journal of Chemical Information and Modeling
- 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
- Density functional theory for transition metals and transition metal chemistry
- (2009) Christopher J. Cramer et al. PHYSICAL CHEMISTRY 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
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now