日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

A switch-on luminescent europium(iii) probe for selective and time-resolved detection of adenosine diphosphate (ADP)

一种用于选择性和时间分辨检测二磷酸腺苷(ADP)的开启型发光铕(iii)探针

Bodman, Samantha E; Stachelek, Patrycja; Rehman, Umatur; Plasser, Felix; Pal, Robert; Butler, Stephen J

Machine Learning Densities, Detonation Velocities, and Formation Enthalpies of Energetic Materials Using Quantum Chemistry Descriptors

利用量子化学描述符进行机器学习计算高能材料的密度、爆速和生成焓

Kimber, Patrick; Mattock, James; Wheeler, Sophia; Mullaney, John; Beardah, Alison; Fellows, Justin; Jolley, Kenny; Plasser, Felix

On the Meaning of De-Excitations in Time-Dependent Density Functional Theory Computations

关于时变密度泛函理论计算中退激发态的意义

Plasser, Felix

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics

COLUMBUS——一个高效通用的程序包,用于基态和激发态计算,包括自旋轨道耦合和动力学计算

Plasser, Felix; Lischka, Hans; Shepard, Ron; Szalay, Péter G; Pitzer, Russell M; Alves, Rodolpho L R; Aquino, Adelia J A; Autschbach, Jochen; Barbatti, Mario; Carvalho, Jhonatas R; Chagas, Julio C V; González, Leticia; Hansen, Andreas; Jayee, Bhumika; Kertesz, Miklos; Machado, Francisco B C; Matsika, Spiridoula; do Monte, Silmar A; Mukherjee, Saikat; Nachtigallová, Dana; Nieman, Reed; Oliveira, Vytor P; Oppel, Markus; Parish, Carol A; Pittner, Jiri; F Dos Santos, Luan G; Scrinzi, Armin; Sit, Mahesh K; Spada, Rene F K; Thodika, Mushir; Valente, Daniel C A; Vázquez-Mayagoitia, Álvaro; Ventura, Elizete; Westermayr, Julia; Zaichenko, Aleksandr; Zhang, Zhiyong

Near-infrared luminescent open-shell π-conjugated systems with a bright lowest-energy zwitterionic singlet excited state

具有明亮最低能量两性离子单线态激发态的近红外发光开壳层π共轭体系

Yu, Craig P; Chowdhury, Rituparno; Fu, Yao; Ghosh, Pratyush; Zeng, Weixuan; Mustafa, Tarig B E; Grüne, Jeannine; Walker, Lucy E; Congrave, Daniel G; Chua, Xian Wei; Murto, Petri; Rao, Akshay; Sirringhaus, Henning; Plasser, Felix; Grey, Clare P; Friend, Richard H; Bronstein, Hugo

Proton transfer induced excited-state aromaticity gain for chromophores with maximal Stokes shifts

质子转移诱导的具有最大斯托克斯位移的发色团的激发态芳香性增强

Xing, Dong; Glöcklhofer, Florian; Plasser, Felix

Classification of doubly excited molecular electronic states

双激发分子电子态的分类

do Casal, Mariana T; Toldo, Josene M; Barbatti, Mario; Plasser, Felix

Expedient synthesis and luminescence sensing of the inositol pyrophosphate cellular messenger 5-PP-InsP(5)

肌醇焦磷酸细胞信使 5-PP-InsP(5) 的简便合成和发光传感

Shipton, Megan L; Jamion, Fathima A; Wheeler, Simon; Riley, Andrew M; Plasser, Felix; Potter, Barry V L; Butler, Stephen J

Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition

分子电子激发态的能量组成分析:为什么最低激发态并不总是HOMO/LUMO跃迁

Kimber, Patrick; Plasser, Felix

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

OpenMolcas网站:一种社区驱动的计算化学发展方法

Li Manni, Giovanni; Fdez Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I; Broer, Ria; Cacciari, Roberto; Calio, Paul B; Carlson, Rebecca K; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F; Chilton, Nicholas F; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan E; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S; Feng, Rulin; Ferré, Nicolas; Filatov Gulak, Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R; Hermes, Matthew R; Hoyer, Chad E; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S; Khamesian, Marjan; King, Daniel S; Kochetov, Vladislav; Krośnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; López Ríos, Pablo; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C D; Montorsi, Francesco; Mörchen, Maximilian; Nenov, Artur; Nguyen, Vu Ha Anh; Nishimoto, Yoshio; Oakley, Meagan S; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Phung, Quan Manh; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuán, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sánchez-Mansilla, Aitor; Sand, Andrew M; Schapiro, Igor; Scott, Thais R; Segarra-Martí, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K; Straatsma, Tjerk P; Sørensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voß, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J Patrick; Lindh, Roland