A reliable and efficient first principles-based method for predicting pKavalues. 4. organic bases
出版年份 2012 全文链接
标题
A reliable and efficient first principles-based method for predicting pKavalues. 4. organic bases
作者
关键词
-
出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 33, Issue 31, Pages 2469-2482
出版商
Wiley
发表日期
2012-07-28
DOI
10.1002/jcc.23068
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- A reliable and efficient first principles-based method for predicting pKa values. III. Adding explicit water molecules: Can the theoretical slope be reproduced and pKa values predicted more accurately?
- (2011) Shuming Zhang JOURNAL OF COMPUTATIONAL CHEMISTRY
- pKa prediction from an ab initio bond length: Part 3—benzoic acids and anilines
- (2011) A.P. Harding et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Avoiding gas-phase calculations in theoretical pK a predictions
- (2011) Rodrigo Casasnovas et al. THEORETICAL CHEMISTRY ACCOUNTS
- Comparative Analysis of QSAR Models for Predicting pKaof Organic Oxygen Acids and Nitrogen Bases from Molecular Structure
- (2010) Haiying Yu et al. Journal of Chemical Information and Modeling
- First-Principles Prediction of the pKas of Anti-inflammatory Oxicams
- (2010) Junming Ho et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Prediction of relative pK a values of amines by quantum chemical calculations
- (2010) Reza Behjatmanesh-Ardakani et al. MONATSHEFTE FUR CHEMIE
- pKaCalculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures
- (2009) Junming Ho et al. Journal of Chemical Theory and Computation
- A Reliable and Efficient First Principles-Based Method for Predicting pKaValues. 2. Organic Acids
- (2009) Shuming Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A Reliable and Efficient First Principles-Based Method for Predicting pKaValues. 1. Methodology
- (2009) Shuming Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach
- (2009) Frank Eckert et al. MOLECULAR PHYSICS
- A universal approach for continuum solvent pK a calculations: are we there yet?
- (2009) Junming Ho et al. THEORETICAL CHEMISTRY ACCOUNTS
- pKaPrediction of Monoprotic Small Molecules the SMARTS Way
- (2008) Adam C. Lee et al. Journal of Chemical Information and Modeling
- Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods
- (2008) R. Casasnovas et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Prediction of basicity constants of various pyridines in aqueous solution using a principal component-genetic algorithm-artificial neural network
- (2008) Aziz Habibi-Yangjeh et al. MONATSHEFTE FUR CHEMIE
- Application of principal component-genetic algorithm-artificial neural network for prediction acidity constant of various nitrogen-containing compounds in water
- (2008) Aziz Habibi-Yangjeh et al. MONATSHEFTE FUR CHEMIE
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