Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

por Ruckenbauer, Matthias, Barbatti, Mario, Müller, Thomas, Lischka, Hans
Publicado 2013

A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene

por Borges, Itamar, Aquino, Adélia J. A., Lischka, Hans
Publicado 2014

Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study

por Das, Anita, Müller, Thomas, Plasser, Felix, Lischka, Hans
Publicado 2016

Synthesis, Spectroscopy, and Computational Analysis of Photoluminescent Bis(aminophenyl)-Substituted Thiophene Derivatives

por Lumpi, Daniel, Horkel, Ernst, Plasser, Felix, Lischka, Hans, Fröhlich, Johannes
Publicado 2013

Double Pancake Bonds: Pushing the Limits of Strong π–π Stacking Interactions

por Cui, Zhong-hua, Lischka, Hans, Beneberu, Habtamu Z., Kertesz, Miklos
Publicado 2014

Unexpected Charge Effects Strengthen π–Stacking Pancake Bonding

por Cui, Zhong-hua, Wang, Meng-hui, Lischka, Hans, Kertesz, Miklos
Publicado 2021

Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

por Panda, Aditya N., Plasser, Felix, Aquino, Adelia J. A., Burghardt, Irene, Lischka, Hans
Publicado 2013

Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation

por Cardozo, Thiago M., Aquino, Adélia J. A., Barbatti, Mario, Borges, Itamar, Lischka, Hans
Publicado 2014

Intramolecular Charge-Transfer Excited-State Processes in 4-(N,N-Dimethylamino)benzonitrile: The Role of Twisting and the πσ* State

por Georgieva, Ivelina, Aquino, Adélia J. A., Plasser, Felix, Trendafilova, Natasha, Köhn, Andreas, Lischka, Hans
Publicado 2015

Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes

por Pašalić, Hasan, Aquino, Adelia J. A., Tunega, Daniel, Haberhauer, Georg, Gerzabek, Martin H., Lischka, Hans
Publicado 2017

New Insights into the State Trapping of UV-Excited Thymine

por Stojanović, Ljiljana, Bai, Shuming, Nagesh, Jayashree, Izmaylov, Artur F., Crespo-Otero, Rachel, Lischka, Hans, Barbatti, Mario
Publicado 2016

Characterization of glycan isomers using magnetic carbon nanoparticles as a MALDI co-matrix

por Banazadeh, Alireza, Nieman, Reed, Goli, Mona, Peng, Wenjing, Hussein, Ahmed, Bursal, Ercan, Lischka, Hans, Mechref, Yehia
Publicado 2019

Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis

por Escorihuela, Jorge, Looijen, Wilhelmus J. E., Wang, Xiao, Aquino, Adelia J. A., Lischka, Hans, Zuilhof, Han
Publicado 2020

The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons**

por Plasser, Felix, Pašalić, Hasan, Gerzabek, Martin H, Libisch, Florian, Reiter, Rafael, Burgdörfer, Joachim, Müller, Thomas, Shepard, Ron, Lischka, Hans
Publicado 2013

Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Q(a)(t) Diagnostic

por do Monte, Silmar A., Spada, Rene F. K., Alves, Rodolpho L. R., Belcher, Lachlan, Shepard, Ron, Lischka, Hans, Plasser, Felix
Publicado 2023

Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies

por Escorihuela, Jorge, Das, Anita, Looijen, Wilhelmus J. E., van Delft, Floris L., Aquino, Adelia J. A., Lischka, Hans, Zuilhof, Han
Publicado 2017

A new chiral phenomenon of orientational chirality, its synthetic control and computational study

por Jin, Shengzhou, Xu, Ting, Tang, Yao, Wang, Jia-Yin, Wang, Yu, Pan, Junyi, Zhang, Sai, Yuan, Qingkai, Rahman, Anis Ur, Aquino, Adelia J. A., Lischka, Hans, Li, Guigen
Publicado 2023

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

por Barbatti, Mario, Bondanza, Mattia, Crespo-Otero, Rachel, Demoulin, Baptiste, Dral, Pavlo O., Granucci, Giovanni, Kossoski, Fábris, Lischka, Hans, Mennucci, Benedetta, Mukherjee, Saikat, Pederzoli, Marek, Persico, Maurizio, Pinheiro Jr, Max, Pittner, Jiří, Plasser, Felix, Sangiogo Gil, Eduarda, Stojanovic, Ljiljana
Publicado 2022

Diradical Organic One‐Dimensional Polymers Synthesized on a Metallic Surface

por Sánchez‐Grande, Ana, Urgel, José I., Cahlík, Aleš, Santos, José, Edalatmanesh, Shayan, Rodríguez‐Sánchez, Eider, Lauwaet, Koen, Mutombo, Pingo, Nachtigallová, Dana, Nieman, Reed, Lischka, Hans, de la Torre, Bruno, Miranda, Rodolfo, Gröning, Oliver, Martín, Nazario, Jelínek, Pavel, Écija, David
Publicado 2020

Triple-Columned and Multiple-Layered 3D Polymers: Design, Synthesis, Aggregation-Induced Emission (AIE), and Computational Study

por Wu, Guanzhao, Liu, Yangxue, Yang, Zhen, Ma, Liulei, Tang, Yao, Zhao, Xianliang, Rouh, Hossein, Zheng, Qixuan, Zhou, Peng, Wang, Jia-Yin, Siddique, Farhan, Zhang, Sai, Jin, Shengzhou, Unruh, Daniel, Aquino, Adelia J. A., Lischka, Hans, Hutchins, Kristin M., Li, Guigen
Publicado 2021