Hans Lischka

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 46

Top Topics

Polycyclic Aromatic Hydrocarbons

Molecular Dynamics

Top Venues

The journal of physical chemistry. A

Journal of computational chemistry

The Journal of chemical physics

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Jacob Culvyhouse, Daniel K Unruh, Hans Lischka, Adélia J A Aquino, Clemens Krempner
Facile Access to Organostibines via Selective Organic Superbase Catalyzed Antimony-Carbon Protonolysis. Angewandte Chemie (International ed. in English) (2024)
Adelia Aquino, Hans Lischka, Gernot Frenking
Foreword to the special issue for Elfi Kraka. Journal of computational chemistry 45 (19) (2024)
Adelia Aquino, Hans Lischka, Gernot Frenking
Foreword to the special issue for Elfi Kraka. Journal of computational chemistry (2024)
Jacob Culvyhouse, Daniel K Unruh, Hans Lischka, Adélia J A Aquino, Clemens Krempner
Facile Access to Organostibines via Selective Organic Superbase Catalyzed Antimony-Carbon Protonolysis. Angewandte Chemie (International ed. in English) 63 (32) (2024)
Eero J J Korpela, Jhonatas R Carvalho, Hans Lischka, Miklos Kertesz
Extremely Long C-C Bonds Predicted beyond 2.0 Å. The journal of physical chemistry. A (2023)
Julio C V Chagas, Bruno D Milanez, Vytor P Oliveira, Max Pinheiro Júnior, Luiz F A Ferrão, Adélia J A Aquino, Hans Lischka, Francisco B C Machado
A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects. Journal of computational chemistry 45 (12) (2023)
Julio C V Chagas, Bruno D Milanez, Vytor P Oliveira, Max Pinheiro Júnior, Luiz F A Ferrão, Adélia J A Aquino, Hans Lischka, Francisco B C Machado
A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects. Journal of computational chemistry (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Silmar A do Monte, Rene F K Spada, Rodolpho L R Alves, Lachlan Belcher, Ron Shepard, Hans Lischka, Felix Plasser
Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Q a t Diagnostic. The journal of physical chemistry. A (2023)
Itamar Borges, Roberta M P O Guimarães, Gabriel Monteiro-de-Castro, Nathália M P Rosa, Reed Nieman, Hans Lischka, Adélia J A Aquino
A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents. Journal of computational chemistry (2023)
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, David B Williams-Young, Garnet Kin-Lic Chan, Wibe A de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T Mueller, Erdal Mutlu, Anders M N Niklasson, Mark R Pederson, Bo Peng, Ron Shepard, Edward F Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L Windus, Sotiris S Xantheas, Xing Zhang, Paul M Zimmerman
A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of chemical theory and computation (2023)
Julio C V Chagas, Bruno D Milanez, Vytor P Oliveira, Max Pinheiro Júnior, Luiz F A Ferrão, Adélia J A Aquino, Hans Lischka, Francisco B C Machado
A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects. Journal of computational chemistry (2023)
Reed Nieman, Jhonatas R Carvalho, Bhumika Jayee, Andreas Hansen, Adélia J A Aquino, Miklos Kertesz, Hans Lischka
Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis. Physical chemistry chemical physics : PCCP (2023)
Luiz F A Ferrão, Marcelo A P Pontes, Gabriel F S Fernandes, Fernanda Bettanin, Adélia J A Aquino, Hans Lischka, Dana Natchigallová, Francisco B C Machado
Stability and Reactivity of the Phenalene and Olympicene Isomers. The journal of physical chemistry. A (2023)
Reed Nieman, Vytor P Oliveira, Bhumika Jayee, Adélia J A Aquino, Francisco B C Machado, Hans Lischka
High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model. The journal of physical chemistry. A (2023)
Rafael S Mattos, Irene Burghardt, Adélia J A Aquino, Thiago Messias Cardozo, Hans Lischka
On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet Fission. Journal of the American Chemical Society 144 (51) (2022)
Rafael S Mattos, Irene Burghardt, Adélia J A Aquino, Thiago Messias Cardozo, Hans Lischka
On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet Fission. Journal of the American Chemical Society (2022)
Yingchao Li, Adélia J A Aquino, Farhan Siddique, Thomas A Niehaus, Hans Lischka, Dana Nachtigallová
Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes. Physical chemistry chemical physics : PCCP 24 (3) (2022)
Mario Barbatti, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo O Dral, Giovanni Granucci, Fábris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro, Jiří Pittner, Felix Plasser, Eduarda Sangiogo Gil, Ljiljana Stojanović
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles. Journal of chemical theory and computation 18 (11) (2022)
Guanzhao Wu, Yangxue Liu, Zhen Yang, Liulei Ma, Yao Tang, Xianliang Zhao, Hossein Rouh, Qixuan Zheng, Peng Zhou, Jia-Yin Wang, Farhan Siddique, Sai Zhang, Shengzhou Jin, Daniel Unruh, Adélia J A Aquino, Hans Lischka, Kristin M Hutchins, Guigen Li
Triple-Columned and Multiple-Layered 3D Polymers: Design, Synthesis, Aggregation-Induced Emission (AIE), and Computational Study. Research (Washington, D.C.) 2021 (2021)
Zhong-Hua Cui, Meng-Hui Wang, Hans Lischka, Miklos Kertesz
Unexpected Charge Effects Strengthen π-Stacking Pancake Bonding. JACS Au 1 (10) (2021)
Yingchao Li, Farhan Siddique, Adélia J A Aquino, Hans Lischka
Molecular Dynamics Simulation of the Excited-State Proton Transfer Mechanism in 3-Hydroxyflavone Using Explicit Hydration Models. The journal of physical chemistry. A 125 (26) (2021)
Reed Nieman, Adélia J A Aquino, Hans Lischka
Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model. The journal of physical chemistry. A 125 (5) (2021)
Reed Nieman, Nadeesha J Silva, Adélia J A Aquino, Michael M Haley, Hans Lischka
Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for cis-/trans-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations. The Journal of organic chemistry 85 (5) (2020)
Bo Liu, Adélia J A Aquino, Dana Natchigallová, Hans Lischka
Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots. The journal of physical chemistry. A 124 (52) (2020)
Farhan Siddique, Mario Barbatti, Zhong-Hua Cui, Hans Lischka, Adélia J A Aquino
Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype. The journal of physical chemistry. A 124 (17) (2020)
Jorge Escorihuela, Wilhelmus J E Looijen, Xiao Wang, Adélia J A Aquino, Hans Lischka, Han Zuilhof
Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis. The Journal of organic chemistry 85 (21) (2020)
Debdutta Chakraborty, Hans Lischka, William L Hase
Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation. The journal of physical chemistry. A 124 (43) (2020)
Baimei Shi, Dana Natchigallová, Adélia J A Aquino, Francisco B C Machado, Hans Lischka
High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots. The Journal of chemical physics 150 (12) (2019)
Nadeesha J Silva, Daniel Tunega, Carol Korzeniewski, Hans Lischka, Adélia J A Aquino
Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide. The journal of physical chemistry. B 123 (46) (2019)
Baimei Shi, Dana Natchigallová, Adélia J A Aquino, Francisco B C Machado, Hans Lischka
Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation. The journal of physical chemistry letters 10 (18) (2019)
Thais R Scott, Reed Nieman, Adam Luxon, Boyi Z Abbott, Hans Lischka, Soumen Ghosh, Carol A Parish
A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine. The journal of physical chemistry. A 123 (10) (2019)
Rui-Xue Chen, Adélia J A Aquino, Andrew C-H Sue, Thomas A Niehaus, Hans Lischka
Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering. The journal of physical chemistry. A 123 (21) (2019)
Hans Lischka, Dana Natchigallová, Adélia J A Aquino, Péter G Szalay, Felix Plasser, Francisco B C Machado, Mario Barbatti
Multireference Approaches for Excited States of Molecules. Chemical reviews 118 (15) (2018)
Anita Das, Max Pinheiro Júnior, Francisco B C Machado, Adélia J A Aquino, Hans Lischka
Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Effect of Graphitic Nitrogen Doping in Zethrenes. Chemphyschem : a European journal of chemical physics and physical chemistry 19 (19) (2018)
Farhan Siddique, Cassio P Silva, Gustavo Thalmer de Medeiros Silva, Hans Lischka, Frank H Quina, Adélia J A Aquino
The electronic transitions of analogs of red wine pyranoanthocyanin pigments. Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 18 (1) (2018)
Anatoliy V Luzanov, Felix Plasser, Anita Das, Hans Lischka
Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons. The Journal of chemical physics 146 (6) (2018)
Max Pinheiro Júnior, Luiz F A Ferrão, Fernanda Bettanin, Adélia J A Aquino, Francisco B C Machado, Hans Lischka
How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen. Physical chemistry chemical physics : PCCP 19 (29) (2018)
Reed Nieman, Adélia J A Aquino, Trevor P Hardcastle, Jani Kotakoski, Toma Susi, Hans Lischka
Structure and electronic states of a graphene double vacancy with an embedded Si dopant. The Journal of chemical physics 147 (19) (2018)
Andrew D Powell, Nikesh S Dattani, Rene F K Spada, Francisco B C Machado, Hans Lischka, Richard Dawes
Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI. The Journal of chemical physics 147 (9) (2018)
Lucas Modesto-Costa, Itamar Borges, Adélia J A Aquino, Hans Lischka
Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT. The Journal of chemical physics 149 (18) (2018)
Thiago Messias Cardozo, Andre Pessoa Galliez, Itamar Borges, Felix Plasser, Adélia J A Aquino, Mario Barbatti, Hans Lischka
Dynamics of benzene excimer formation from the parallel-displaced dimer. Physical chemistry chemical physics : PCCP 21 (26) (2018)
Max Pinheiro Júnior, Anita Das, Adélia J A Aquino, Hans Lischka, Francisco B C Machado
Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods. The journal of physical chemistry. A 122 (49) (2018)
Anita Das, Thomas Müller, Felix Plasser, David B Krisiloff, Emily A Carter, Hans Lischka
Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene. Journal of chemical theory and computation 13 (6) (2017)
Fernanda Bettanin, Luiz F A Ferrão, Max Pinheiro, Adélia J A Aquino, Hans Lischka, Francisco B C Machado, Dana Natchigallová
Singlet La and Lb Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study. Journal of chemical theory and computation 13 (9) (2017)
Jorge Escorihuela, Anita Das, Wilhelmus J E Looijen, Floris L van Delft, Adélia J A Aquino, Hans Lischka, Han Zuilhof
Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies. The Journal of organic chemistry 83 (1) (2017)