Solving the density functional conundrum: Elimination of systematic errors to derive highly accurate reaction enthalpies of complex organic reactions

被引：0

|

作者：

Sengupta, Arkajyoti ^{[1
]}

Raghavachari, Krishnan ^{[1
]}

机构：

[1] Indiana Univ, Bloomington, IN USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 254卷

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D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

264

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页数：1

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[1] Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions
Sengupta, Arkajyoti
Raghavachari, Krishnan
ORGANIC LETTERS, 2017, 19 (10) : 2576 - 2579
[2] Solving the density functional conundrum: Elimination of systematic errors to derive accurate reaction enthalpies of complex organic reactions
Raghavachari, Krishnan
Sengupta, Arkajyoti
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256
[3] Solving the density functional conundrum: Elimination of systematic errors to derive accurate energies for complex chemical reactions
Debnath, Sibali
Sengupta, Arkajyoti
Thapa, Bishnu
Raghavachari, Krishnan
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
[4] Accurate prediction of reaction enthalpies using density functional theory: Systematic error corrections via connectivity-based hierarchy (CBH)
Sengupta, Arkajyoti
Raghavachari, Krishnan
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252