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A

Adélia J. A. Aquino

texas tech university

45H指数
259论文数
6.9K被引数
收录论文 93
发表时间
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Exploring 2,4,6-trinitrotolulene and α/γ-Al2O3 energetic composite stability − A first principles approach探索2,4,6-三硝基甲苯和α/γ-Al₂O₃高能复合物的稳定性——基于第一性原理的方法
errApplied Surface Science
IF6.9
err2026-08-17
err0
PREAI
errJerimiah A. Zamora; Michelle L. Pantoya; Daniel Tunega; Adelia J.A. Aquino
err分享
err收藏
Modeling DOTA Decarboxylation in the Context of α-Radiolysis Using DFT Calculations利用DFT计算在α-辐射裂解背景下对DOTA脱羧反应进行建模
errThe Journal of Physical Chemistry A
IF2.8
err2026-07-08
err0
PREAI
errArmando de Rezende; Letícia S. Braga; Adélia J. A. Aquino; Jean-François Lucchini
err分享
err收藏
A Computational Approach to the Analysis of the Initial Steps of Dehydration in Aluminum (Oxy)hydroxides一种计算方法用于分析铝(氧)氢氧化物脱水初始步骤
errThe Journal of Physical Chemistry C
IF3.2
err2026-06-08
err0
PREAI
errTristan A. Fisher; Mahmuda Ishrat Malek; Michelle L. Pantoya; Daniel Tunega; Adelia J. A. Aquino
err分享
err收藏
Low-Lying Excited States of Linear All-Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction线性全反式聚烯烃的低 lying 激发态：基于多参考组态相互作用的分析梯度和非绝热耦合计算的见解
errJournal of Chemical Theory and Computation
IF5.5
err2026-05-04
err0
errOAAI
errJulio C. V. Chagas; Luan G. F. dos Santos; Silmar A. do Monte; Adélia J. A. Aquino; Felix Plasser; Ron Shepard; Péter G. Szalay; Hans Lischka; Francisco B. C. Machado
err分享
err收藏
Tuning Heptazine-Based g-C3N4 Structures for Photocatalysis by Enhancing Chemical Stability and Electron–Hole Pair Separation: A Computational Study
errACS Omega
IF4.3
err2026-01-21
err0
errOAAI
errLeticia C.S. Faria; Aditya N. Raju; Julio C.V. Chagas; Adelia J.A. Aquino; Reed Nieman; Francisco B.C. Machado; Leonardo T. Ueno; Hans Lischka; Luiz F. A. Ferrão
err分享
err收藏
Aromaticity Study of Linear and Belt-like Polycyclic Aromatic Hydrocarbons线性与带状多环芳香烃的芳香性研究
errCHEMISTRY-SWITZERLAND
IF2.4
err2025-11-07
err1
PREAI
errSalles, Guilherme A.; Magalhaes, Paulo R. C.; Carvalho, Jhonatas R.; Maximo-Canadas, Matheus; Rosa, Nathalia M. P.; Chagas, Julio C. V.; Ferrao, Luiz F. A.; Aquino, Adelia J. A.; Borges, Itamar; Machado, Francisco B. C.; Lischka, Hans
err分享
err收藏
Surface interactions and radical generation in TCD decomposition: a DFT approach
errJOURNAL OF MOLECULAR MODELING
IF2.5
err2025-10-27
err0
errOAAI
errKnoth, Samantha E.; Tunega, Daniel; Aquino, Adelia J. A.
err分享
err收藏
Acetylene-Linked Phenalenyl Oligomers as a Creative Source of Extended Polyradical Character乙炔连接的苯并菲烯低聚物作为扩展多自由基特性的创造性来源
errJournal of Computational Chemistry
IF4.8
err2025-09-24
err0
PREAI
errJhonatas R. Carvalho; Reed Nieman; Adelia J. A. Aquino; Dana Nachtigallová; Hans Lischka
err分享
err收藏
The influence of surface hydration on aluminum oxidation表面水化对铝氧化的影响
errSurfaces and Interfaces
IF6.3
err2025-08-13
err0
PREAI
errMahmuda Ishrat Malek; Tristan A. Fisher; Daniel Tunega; Adelia J.A. Aquino; Michelle L. Pantoya
err分享
err收藏
COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and DynamicsCOLUMBUS─一个用于计算基态和激发态（包括自旋-轨道耦合和动力学）的高效通用程序包
errThe Journal of Physical Chemistry A
IF0
err2025-07-08
err0
errOAAI
errFelix Plasser; Hans Lischka; Ron Shepard; Péter G. Szalay; Russell M. Pitzer; Rodolpho L. R. Alves; Adelia J. A. Aquino; Jochen Autschbach; Mario Barbatti; Jhonatas R. Carvalho; Julio C. V. Chagas; Leticia González; Andreas Hansen; Bhumika Jayee; Miklos Kertesz; Francisco B. C. Machado; Spiridoula Matsika; Silmar A. do Monte; Saikat Mukherjee; Dana Nachtigallová; Reed Nieman; Vytor P. Oliveira; Markus Oppel; Carol A. Parish; Jiri Pittner; Luan G. F. dos Santos; Armin Scrinzi; Mahesh K. Sit; Rene F. K. Spada; Mushir Thodika; Daniel C. A. Valente; Álvaro Vázquez-Mayagoitia; Elizete Ventura; Julia Westermayr; Aleksandr Zaichenko; Zhiyong Zhang
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Foreword to the Special Issue for Hans Lischka
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-03-30
err0
PREAI
errAquino, Adelia J. A.; Barbatti, Mario; Szalay, Peter G.; Frenking, Gernot
err分享
err收藏
Tuning Aromaticity, Stability and Radicaloid Character of Periacenes by Chemical BN Doping
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-01-20
err0
PREAI
errdos Santos, Luan G. F.; Chagas, Julio C. V.; Ferrao, Luiz F. A.; Aquino, Adelia J. A.; Nieman, Reed; Lischka, Hans; Machado, Francisco B. C.
err分享
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The Use of Glycan Ensemble Structures and Nonpolar Surface Area Distributions for Correlating with Liquid Chromatography Retention Times
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-01-10
err0
PREAI
errModesto da Costa, Lucas; Nieman, Reed; Aquino, Adelia J. A.; Mechref, Yehia; Lischka, Hans
err分享
err收藏
Thermally Activated Delayed Fluorescence in B,N-Substituted Tetracene Derivatives: A Theoretical Pathway to Enhanced OLED Materials热活化延迟荧光在B,N-取代四氢萘衍生物中的表现：提升OLED材料性能的理论途径
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-01-06
err0
PREAI
errPimentel, J. V. M.; Chagas, J. C. V.; Pinheiro, M.; Aquino, A. J. A.; Lischka, H.; Machado, F. B. C.
err分享
err收藏
Low-lying excited states of linear all-trans polyenes: the σ-π electron correlation and the description of ionic states线性全反式多烯的低位激发态：σ-π电子相关性和离子态的描述
errPHYSICAL CHEMISTRY CHEMICAL PHYSICS
IF2.9
err2025-01-01
err0
PREAI
errChagas, Julio C. V.; dos Santos, Luan G. F.; Nieman, Reed; Aquino, Adelia J. A.; do Monte, Silmar A.; Plasser, Felix; Szalay, Peter G.
err分享
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Charge transfer within excited states of boron/nitrogen doped polycyclic aromatic hydrocarbons硼/氮掺杂多环芳烃激发态内的电荷转移
errPHYSICAL CHEMISTRY CHEMICAL PHYSICS
IF2.9
err2025-01-01
err0
PREAI
errdos Santos, Luan G. F.; Chagas, Julio C. V.; Nieman, Reed; Aquino, Adelia J. A.
err分享
err收藏
Influence of Ligand Complexity on the Spectroscopic Properties of Type 1 Copper Sites: A Theoretical Study
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-12-26
err0
PREAI
errOzuguzel, Umut; Safaltin, Serzat; Alpay, S. Pamir; Alkadry, Kenda; Nieman, Reed; Korzeniewski, Carol; Aquino, Adelia J. A.
err分享
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Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-12-05
err0
errOAAI
errBrito, Airan F. S.; Aquino, Adelia J. A.; Politi, Jose Roberto dos Santos; Martins, Joao B. L.
err分享
err收藏
Effects of TiO2 Anatase Polymorph on Ammonium Perchlorate Decomposition
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-11-04
err2
PREAI
errde Rezende, Armando; Zamora, Jeremiah; Braga, Leticia S.; Pantoya, Michelle L.; Tunega, Daniel; Demko, Andrew R.; Aquino, Adelia J. A.
err分享
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Modeling adsorption reactions of ammonium perchlorate on rutile and anatase surfaces
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-08-14
err0
PREAI
errZamora, Jerimiah A.; de Rezende, Armando; Nieman, Reed; Vaz, Neil; Demko, Andrew R.; Pantoya, Michelle L.; Tunega, Daniel; Aquino, Adelia J. A.
err分享
err收藏

研究方向

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