✦ LIBER ✦

Response to “comment on density functional theory study of 1,2-dioxetanone decomposition in condensed phase”

✍ Scribed by Luís Pinto da Silva; Joaquim C.G. Esteves da Silva

Book ID: 112120270
Publisher: John Wiley and Sons
Year: 2012
Tongue: English
Weight: 765 KB
Volume: 33
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.23039

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional theory study of 1,2-d

Density functional theory study of 1,2-dioxetanone decomposition in condensed phase

✍ Luís Pinto da Silva; Joaquim C.G. Esteves da Silva 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 861 KB

A Density Functional Theory Study on the

A Density Functional Theory Study on the Electrocyclization of 1,2,4,6-Heptatetraene Analogues: Converting a Pericyclic to a Pseudopericyclic Reaction

✍ Enrique M. Cabaleiro-Lago; Jesús Rodríguez-Otero; Rosa M. García-López; Angeles 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 340 KB 👁 2 views

## Abstract A comprehensive B3LYP/6‐31+G\* study on the electrocyclization of 1,2,4,6‐heptatetraene analogues was conducted. Starting from the cyclization of (2__Z__)‐2,4,5‐hexatrienal, a pericyclic disrotatory process favored by the assistance of a electron lone pair, we incorporated small modific

Gas phase structural stability of neutra

Gas phase structural stability of neutral and zwitterionic forms of alanine in presence of (H2O)n=1–7 clusters: A density functional theory study

✍ Animesh K. Ojha; Nidhi Vyas; Satya P. Dubey 📂 Article 📅 2012 🏛 Elsevier 🌐 English ⚖ 814 KB

A density functional theory study of the

A density functional theory study of the gas-phase elimination reactions of 4-arylideneimino-1,2,4-triazol-3(2H )-ones and their 3(2H )-thione analogues

✍ Luis A. León; Rafael Notario; Jairo Quijano; Ederley Vélez; Claudia Sánchez; J. 📂 Article 📅 2003 🏛 Springer 🌐 English ⚖ 379 KB

Time-dependent density functional theory

Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP–(H2O)1,2 clusters

✍ Rui Wang; Ce Hao; Peng Li; Ning-Ning Wei; Jingwen Chen; Jieshan Qiu 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 502 KB

## Abstract The time‐dependent density functional theory (TDDFT) method has been carried out to investigate the excited‐state hydrogen‐bonding dynamics of 4‐aminophthalimide (4AP) in hydrogen‐donating water solvent. The infrared spectra of the hydrogen‐bonded solute−solvent complexes in electronica

Surface reactions in atomic layer deposi

Surface reactions in atomic layer deposition of HfO2, ZrO2 and Al2O3 on hydroxylated and sulfur-passivated GaAs(1 0 0) surfaces: A comparative study by density functional theory

✍ Jie Ren; Guangfen Zhou; Yongqi Hu; Haichao Jiang; David Wei Zhang 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 758 KB

k oxides on the hydroxylated and sulfur-passivated GaAs(1 0 0) surface will be intensively compared theoretically.