Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals

The Journal of Physical Chemistry Letters, DOI: doi.org/10.1021/acs.jpclett.2c00993

Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam Sokół, Libor Veis, Katarzyna Pernal

May 17, 2022

Activation of Raman modes in monolayer transition metal dichalcogenides through strong interaction with gold

Physical Review B, DOI: doi.org/10.1103/PhysRevB.105.195413

Alvaro Rodriguez, Matěj Velický, Jaroslava Řáhová, Viktor Zólyomi, János Koltai, Martin Kalbáč, and Otakar Frank

May 10, 2022

 

Toward Graphene-Enhanced Spectroelectrochemical Sensors

Advanced Materials Interfaces, DOI: doi.org/10.1002/admi.202200478

Preeti Kaushik, Farjana J. Sonia, Golam Haider, Mukesh Kumar Thakur, Václav Valeš, Jing Kong, Martin Kalbáč

June 7, 2022

Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis

Physical Chemistry Chemical Physics, DOI: doi.org/10.1039/D1CP05677H

Juraj Jašík, Alessandro Fortunelli, Štefan Vajda 

April 19, 2022

Electrochemical Test of Flexibility of Pyridine Terminated Molecular Rods

Electrochimica Acta, DOI: doi.org/10.1016/j.electacta.2022.140377

Guillaume Bastien, Štěpánka Nováková Lachmanová, Jan Tarábek, Igor Rončević, Magdaléna Hromadová, Jiří Kaleta, Lubomír Pospíšil

July 1, 2022

Uptake of Hydrogen Bonding Molecules by Benzene Nanoparticles

The Journal of Physical Chemistry Letters, DOI: doi.org/10.1021/acs.jpclett.2c00835

Ivo S. Vinklárek, Andriy Pysanenko, Eva Pluhařová, and Michal Fárník

April 21, 2022

Atom by atom built subnanometer copper cluster catalyst for the highly selective oxidative dehydrogenation of cyclohexene

The Journal of Chemical Physics, DOI: doi.org/10.1063/5.0065350

Stanislav Valtera,  Juraj Jašík,  Mykhailo Vaidulych,  Joanna Elżbieta Olszówka,  Magda Zlámalová,  Hana Tarábková, Ladislav Kavan, and  Štefan Vajda

March 15, 2022

Quantum Dots in Peroxidase-like Chemistry and Formamide-Based Hot Spring Synthesis of Nucleobases 

Astrobilogy, DOI: doi.org/10.1089/ast.2021.0099

Lukáš Nejdl, Lukáš Petera, Judit Šponer, Kristýna Zemánková, Kristýna Pavelicová, Antonín Knížek, Vojtěch Adam, Markéta Vaculovičová, Ondřej Ivanek, and Martin Ferus

March 23, 2022

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Journal of Chemical Theory and Computation, DOI: doi.org/10.1021/acs.jctc.1c00830

Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young, Norm M. Tubman, Mikuláš Matoušek, Jiri Brabec, Libor Veis, Sotiris S. Xantheas, and Wibe A. de Jong

January 16, 2022

Capacitance of the interface between two immiscible electrolyte solutions – A controversial issue

Electrochimica Acta, DOI: doi.org/10.1016/j.electacta.2021.139720

Antonín Trojánek, Vladimír Mareček, Zdeněk Samec

January 20, 2022

Inherent electrochemical activity of TiO2 (anatase, rutile) enhances the charge capacity of cathodes of lithium-sulfur batteries

Journal of Solid State Electrochemistry, DOI: doi.org/10.1007/s10008-022-05115-z

M. Zlámalová, B. Pitňa Lásková, M. Vinarčíková, M. Zukalová & L. Kavan

January 15, 2022

Hierarchical TiO2 Layers Prepared by Plasma Jets

Nanomaterials, DOI: doi.org/10.3390/nano11123254

Radek Zouzelka, Jiri Olejnicek,Petra Ksirova,Zdenek Hubicka,Jan Duchon,Ivana Martiniakova, Barbora Muzikova, Martin Mergl, Martin Kalbac, Libor Brabec, Milan Kocirik, Monika Remzova, Eva Vaneckova and Jiri Rathousky

November 30, 2021

Sequestration of Proteins in Stress Granules Relies on the In-Cell but Not the In Vitro Folding Stability

J. Am. Chem. Soc., DOI: doi/10.1021/jacs.1c09589

Sara S. Ribeiro, Mailin Becker, Emeline Laborie, Roland Pollak, Stepan Timr, Fabio Sterpone, Simon Ebbinghaus

November 17, 2021

 

On the Supra-LUMO Interaction: Case Study of a Sudden Change of Electronic Structure as a Functional Emergence

Chemistry A European Journal, DOI: doi.org/10.1002/chem.202103136

Alexis Gosset, Štěpánka Nováková Lachmanová, Sawsen Cherraben, Gildas Bertho, Jérémy Forté, Christian Perruchot, Henri-Pierre Jacquot de Rouville, Lubomír Pospíšil, Magdaléna Hromadová, Éric Brémond, Philippe P. Lainé

November 10, 2021

 

Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

J. Chem. Theory Comput., DOI: https://doi.org/10.1021/acs.jctc.1c00896

Pavel Beran, Mikuláš Matoušek, Michał Hapka, Katarzyna Pernal and Libor Veis

November 11, 2021

 

On-Surface Strain-Driven Synthesis of Nonalternant Non-Benzenoid Aromatic Compounds Containing Four- to Eight-Membered Rings

American Chemical Society, DOI: https://doi.org/10.1021/jacs.1c06168

Benjamin Mallada, Bruno de la Torre, Jesús I. Mendieta-Moreno, Dana Nachtigallová, Adam Matěj, Mikulas Matoušek, Pingo Mutombo, Jiri Brabec, Libor Veis, Timothée Cadart, Martin Kotora and Pavel Jelínek

August 31, 2021

 

Probing polymer brushes with electrochemical impedance spectroscopy: a mini review

Biomaterials Science, DOI: https://doi.org/10.1039/D1BM01330K

Judita Anthi, Viliam Kolivoška, Barbora Holubová, Hana Vaisocherová-Lísalová

October 20, 2021

 

Electrolyte versus Dielectric Gating of Two-Dimensional Materials

The Journal of Physical Chemistry C, DOI: https://doi.org/10.1021/acs.jpcc.1c04795

Matěj Velický

October 5, 2021

 

Screen-printed amalgam electrodes

Sensors and Actuators B: Chemical, DOI: https://doi.org/10.1016/j.snb.2021.130583

Bohdan Josypčuk, Jan Langmaier, Sofiia Tvorynska

November 15, 2021

 

Does the Seebeck coefficient of a single-molecule junction depend on the junction configuration?

Journal of Materials Chemistry A, DOI: https://doi.org/10.1039/D1TA05324H

František Vavrek,  Olena Butsyk, Viliam Kolivoška, Štěpánka Nováková Lachmanová, Táňa Sebechlebská, Jakub Šebera, Jindřich Gasior, Gábor Mészárosb  and  Magdaléna Hromadová

July 28, 2020

Bifurcating reactions: distribution of products from energy distribution in a shared reactive mode

Chemical Science, DOI: https://doi.org/10.1039/D1SC02826J

Priyam Bharadwaz, Mauricio Maldonado-Domínguez and  Martin Srnec

August 23, 2021

Two-Dimensional CVD-Graphene/Polyaniline Supercapacitors: Synthesis Strategy and Electrochemical Operation

ACS Applied Materials & Interfaces, DOI: https://doi.org/10.1021/acsami.1c05054
Michal Bláha, Milan Bouša, Václav Valeš, Otakar Frank, and Martin Kalbáč

July 28, 2021

 

Flow amperometric uric acid biosensors based on different enzymatic mini-reactors: A comparative study of uricase immobilization

Sensors and Actuators B: Chemical, DOI: https://doi.org/10.1016/j.snb.2021.130252
Sofiia Tvorynska, Jiří Barek, Bohdan Josypčuk

June 7, 2021

Electrochemical Reduction of Carbon Dioxide on 3D Printed Electrodes

ChemElectroChem, DOI: 10.1002/celc.202100261
Eva Vaněčková, Milan Bouša, Violetta Shestivska, Jiří Kubišta, Pavel Moreno-García, Peter Broekmann, Motiar Rahaman, Martin Zlámal, Jan Heyda, Milan Bernauer, Táňa Sebechlebská, Viliam Kolivoška

May 12, 2021

 

Inorganic Chemistry, DOI: 10.1021/acs.inorgchem.1c00461
David Dunlop, Miloš Večeřa, Róbert Gyepes, Pavel Kubát, Kamil Lang, Michal Horáček, Jiří Pinkas, Ludmila Šimková, Alan Liška, and Martin Lamač

Luminescent Cationic Group 4 Metallocene Complexes Stabilized by Pendant N-Donor Groups

May 17, 2021

 

Advanced Functional Materials, 2021, DOI: 10.1002/adfm.202102196 This article is Open Access

Golam Haider, Krishna Sampathkumar, Tim Verhagen, Lukáš Nádvorník, Farjana J. Sonia, Václav Valeš, Jan Sýkora, Peter Kapusta, Petr Němec, Martin Hof, Otakar Frank, Yang‐Fang Chen, Jana Vejpravová, Martin Kalbáč

Superradiant Emission from Coherent Excitons in van Der Waals Heterostructures

May 12, 2021

 

Renewable Energy, 2021, DOI: 10.1016/j.renene.2020.12.115 This article is Open Access

Pavla Honcová, Galina Sádovská, Jana Pastvová, Petr Koštál, Jürgen Seidel, Petr Sazam, Radim Pilař

Improvement of thermal energy accumulation by incorporation of carbon nanomaterial into magnesium chloride hexahydrate and magnesium nitrate hexahydrate

May, 2021

 

PNAS, 2021, DOI: 10.1073/pnas.2024627118

Stanislav Záliš, Jan Heyda, Filip Šebesta, Jay R. Winkler, Harry B. Gray, Antonín Vlček

Photoinduced hole hopping through tryptophans in proteins

March 16, 2021

 

ACS Catalysis, 2021 DOI: 10.1021/acscatal.0c04459

Edyta Tabor, Mariia Lemishka, Joanna E. Olszowka, Kinga Mlekodaj, Jiri Dedecek, Prokopis C. Andrikopoulos, and Stepan Sklenak

Splitting Dioxygen over Distant Binuclear Fe Sites in Zeolites. Effect of the Local Arrangement and Framework Topology

February 19, 2021

 

Chemistry of Materials, 2021 DOI: 10.1021/acs.chemmater.0c04710

Kinga Mlekodaj, Milan Bernauer, Joanna E. Olszowka, Petr Klein, Veronika Pashkova and Jiri Dedecek

Synthesis of the Zeolites from SBU: An SSZ-13 Study

March 9, 2021

 

Carbon, 2021 DOI: 10.1016/j.carbon.2020.11.003

Javier Varillas, Otakar Frank,

Wrinkle development in graphene sheets with patterned nano-protrusions: A molecular dynamics study

November 6, 2020

 

 

Advanced Sustainable Systems, 2021 DOI: 10.1002/adsu.202000298

Miguel Díaz‐Sánchez, Roxana Nicoleta Murgu, Diana Díaz‐García, José M. Méndez‐Arriaga, Sanjiv Prashar, Béla Urbán, Jiří Pinkas, Martin Lamač, Michal Horáček, Santiago Gómez‐Ruiz

Synergistic Effect of Cu,F‐Codoping of Titanium Dioxide for Multifunctional Catalytic and Photocatalytic Studies

March 26, 2021

 

Chemistry a European Journal, 2020, DOI: 10.1002/chem.202004779

Dr. Jan Plšek, Dr. Karolina Anna Drogowska‐Horná, Dr. Valentino L. P. Guerra, Dr. Jiří Mikšátko, Dr. Václav Valeš, Dr. Martin Kalbáč

Towards Catalytically Active Porous Graphene Membranes with Pulsed Laser Deposited Ceria Nanoparticles

December 16, 2020

 

Advance Functional Materials, 2021, DOI: 10.1002/adfm.202009007

Petr Kovaricek, Peter Nadazdy, Eva Pluharova, Alica Brunova, Riyas Subair, Karol Vegso, Valentino Libero,Pio Guerra, Oleksandr Volochanskyi, Martin Kalbac, Alexander Krasnansky, Pallavi Pandit, Stephan Volker Roth, Alexander Hinderhofer, Eva Majkova, Matej Jergel, Jianjun Tian, Frank Schreiber, Peter Siffalovic

Crystallization of 2D Hybrid Organic–Inorganic Perovskites Templated by Conductive Substrates

January 20, 2021

 

Angewandte Chemie, 2021, DOI: 10.1002/anie.202013882 This article is Open Access
Štěpánka Nováková Lachmanová, Viliam Kolivoška, Jakub Šebera, Jindřich Gasior, Gábor Mészáros, Grégory Dupeyre, Philippe P. Lainé, Magdaléna Hromadová

Environmental Control of Single‐Molecule Junction Evolution and Conductance: A Case Study of Expanded Pyridinium Wiring

February 23, 2021

 

The Journal of Physical Chemistry Letters, 2021, DOI:10.1021/acs.jpclett.0c03652

Jakub Chalupský, Martin Srnec and Takeshi Yanai

Interpretation of Exchange Interaction through Orbital Entanglement

January 26, 2021

 

PCCP, 2021, DOI: 10.1039/D0CP06127A  This article is Open Access

Michal Fárník, Juraj Fedor, Jaroslav Kočišek, Jozef Lengyel, Eva Pluhařová, Viktoriya Poteryaa and Andriy Pysanenko

Pickup and reactions of molecules on clusters relevant for atmospheric and interstellar processes

January 19, 2021

 

2020

Electrochimica Acta, 2020, DOI: 10.1016/j.electacta.2020.137327
Rebecca K.Pittkowski, Daniel F.Abbott, Roman Nebel, Spyridon Divanis, Emiliana Fabbri, Ivano E. Castelli, Thomas J. Schmidt, Jan Rossmeisl, Petr Krtil

Synergistic effects in oxygen evolution activity of mixed iridium-ruthenium pyrochlores

November 2, 2020

 

Electrochimica Acta, 2020, DOI: 10.1016/j.electacta.2020.137059
Antonín Trojánek, Zdeněk Samec, Vladimír Mareček 

Self-perturbation of the salt partition at the water/1,2-dichloroethane interface

November 20, 2020

 

Analytical Chemistry, 2020, DOI: 10.1021/acs.analchem.0c03276
Radek Šachl, Sabína Čujová, Vandana Singh, Petra Riegerová, Peter Kapusta, Hans-Michael Müller, Julia P. Steringer, Martin Hof, and Walter Nickel

Functional Assay to Correlate Protein Oligomerization States with Membrane Pore Formation

November 17, 2020

 

ACS Nano, 2020, DOI: 10.1021/acsnano.0c03161
Tim Verhagen, Jiri Klimes, Barbara Pacakova, Martin Kalbac, and Jana Vejpravova Anomalous Freezing of Low-Dimensional Water Confined in Graphene Nanowrinkles

November 24, 2020

 

Talanta, 2020, DOI: 10.1016/j.talanta.2020.121594
Vojtěch Hrdlička, Jiří Barek, Tomáš Navrátil
Differential pulse voltammetric determination of homovanillic acid as a tumor biomarker in human urine after hollow fiber-based liquid-phase microextraction

January 1, 2021

 

Electrochimica Acta, 2020, DOI: 10.1016/j.electacta.2020.136623
Vojtěch Hrdlička, Marta Choińska, Beatriz Ruiz Redondo, Jiří Barek, Tomáš Navrátil
Determination of heavy metal poisoning antidote 2,3-dimercapto-1-propanesulfonic acid using silver solid amalgam electrode

September 10, 2020

 

Advanced Optical Materials, 2020, DOI: 10.1002/adom.202070075 
Golam Haider  Yen‐Hsiang Wang  Farjana J. Sonia  Chia‐Wei Chiang  Otakar Frank  Jana Vejpravova  Martin Kalbáč  Yang‐Fang Chen
Rippled Nanostack Phototransistor: Rippled Metallic‐Nanowire/Graphene/Semiconductor Nanostack for a Gate‐Tunable Ultrahigh‐Performance Stretchable Phototransistor

October 5, 2020

 

Icarus, 2020, DOI: 10.1016/j.icarus.2020.114057 This article is fully accessible until October 24, 2020
Illia Zyma, Ján Žabka, Miroslav Polášek, Thuy Dung Tran, Patrik Španěl, David Smith, Experimental study of the reaction of O− ions with CO2 molecules with different ternary gases at temperatures relevant to the Martian ionosphere

August 17, 2020

 

Electrochimica Acta, 2020, DOI: 10.1016/j.electacta.2020.136984 This article is fully accessible until October 21, 2020
João Giorgini Escobar, Eva Vaněčková, Štěpánka Nováková Lachmanová, Federico Vivaldi, Jan Heyda, Jiří Kubišta, Violetta Shestivska, Patrik Španěl, Karolina Schwarzová-Pecková, Jiří Rathouský, Táňa Sebechlebská, Viliam Kolivoška
The development of a fully integrated 3D printed electrochemical platform and its application to investigate the chemical reaction between carbon dioxide and hydrazine

August 24, 2020

 

Inorganic Chemistry, 2020, DOI: 10.1021/acs.inorgchem.0c00249
Gautam D. Stroscio, Martin Srnec, and Ryan G. Hadt
Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes

July 6, 2020

 

Physical Chemistry Chemical Physics, 2021, DOI: 10.1039/C9CP06817A  This article is Open Access
Andriy Pysanenko, Eva Pluhařová, Ivo S. Vinklárek, Jozef Rakovský, Viktoriya Poterya, Jaroslav Kočišek and  Michal Fárník
Ion and radical chemistry in (H2O2)N clusters

June 29, 2020  

 

Journal of Hazardous Materials, 2021, DOI: 10.1016/j.jhazmat.2020.123411
Lukasz Poltorak, Konrad Rudnicki,  Viliam Kolivoška, Táňa Sebechlebská, Paweł Krzyczmonik, Sławomira Skrzypek
Electrochemical study of ephedrine at the polarized liquid-liquid interface supported with a 3D printed cell

January 15, 2021  

 

The Journal of Physical Chemistry Letters, 2020, DOI: 10.1021/acs.jpclett.0c01287 This article is Open Access
Matěj Velický, Alvaro Rodriguez, Milan Bouša, Andrey V. Krayev, Martin Vondráček, Jan Honolka, Mahdi Ahmadi, Gavin E. Donnelly, Fumin Huang, Héctor D. Abruña, Kostya S. Novoselov, and Otakar Frank
Strain and Charge Doping Fingerprints of the Strong Interaction between Monolayer MoS2 and Gold

July 17, 2020

 

Physical Chemistry Chemical Physics, 2020, DOI: 10.1039/D0CP00538J  This article is Open Access
Michal Lacko, Bartosz Michalczuk, Štefan Matejčík, Patrik Španěl   
Ion chemistry of phthalates in selected ion flow tube mass spectrometry: isomeric effects and secondary reactions with water vapour

July 10, 2020

 

Langmuir 2020, DOI: 10.1021/acs.langmuir.0c00331
Hana Tarábková, Pavel Janda
Nanobubble-Assisted Nanopatterning Reveals the Existence of Liquid Quasi-Two-Dimensional Foams Pinned to a Water-Immersed Surface

June 5, 2020

 

Journal of the American Chemical Society, 2020, DOI: 10.1021/jacs.0c01786
Daniel Bím, Jakub Chalupský, Martin Culka, Edward I. Solomon, Lubomír Rulíšek, and Martin Srnec
Proton–Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9-Desaturase

June 10, 2020

 

Science Advances, 2020, DOI: 10.1126/sciadv.aaz9776
Edyta Tabor, ProfileJiri Dedecek, Kinga Mlekodaj, Zdenek Sobalik, Prokopis C. Andrikopoulos and Stepan Sklenak
Dioxygen dissociation over man-made system at room temperature to form the active α-oxygen for methane oxidation

April 20, 2020

 

 

PHYSICAL REVIEW LETTERS, 2020, DOI: 10.1103/PhysRevLett.124.203401
Cate S. Anstöter, Golda Mensa-Bonsu, Pamir Nag, Miloš Ranković, Ragesh Kumar T. P., Anton N. Boichenko, Anastasia V. Bochenkova, Juraj Fedor, and Jan R. R. Verlet
Mode-Specific Vibrational Autodetachment Following Excitation of Electronic Resonances by Electrons and Photons

May 19, 2020

 

Journal of Chemical Theory and Computation, 2020, DOI: 10.1021/acs.jctc.0c00065
Jakub Lang, Andrej Antalík, Libor Veis, Jan Brandejs, Jiří  Brabec, Örs Legeza, Jiří Pittner
Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)

April 10, 2020

 

The Journal of Physical Chemistry Letters, 2020, DOI: 10.1021/acs.jpclett.0c00207
Jozef Lengyel, Andriy Pysanenko, Karolína Fárníková, Eva Pluhařová, Michal Fárník
Oxidation Enhances Aerosol Nucleation: Measurement of Kinetic Pickup Probability of Organic Molecules on Hydrated Acid Clusters

February 26,  2020

 

Journal of Electroanalytical Chemistry, 2020, DOI: 10.1016/j.jelechem.2020.114066
Milan Sýs, Michaela Obluková, ViliamKolivoška, Romana Sokolová, Lucie Korecká, Tomáš Mikysek
Catalytic properties of variously immobilized mushroom tyrosinase: A kinetic study for future development of biomimetic amperometric biosensors

May 1,  2020

 

Electrochimica Acta, 2020, DOI: 10.1016/j.electacta.2020.135975
L.M.Rivera-Gavidia, M.Luis-Sunga, M.Bousa, V.Vales, M.Kalbac, M.C.Arévalo, E.Pastor, G.García
S- and N-doped graphene-based catalysts for the oxygen evolution reaction

April 20, 2020

 

Journal of the American Chemical Society, 2020, DOI: 10.1021/jacs.9b12762
Alexis Gosset, Liam Wilbraham, Štěpánka Nováková Lachmanová, Romana Sokolová, Grégory Dupeyre, Fabien Tuyèras, Philippe Ochsenbein, Christian Perruchot, Henri-Pierre Jacquot de Rouville, Hyacinthe Randriamahazaka, Lubomír Pospíšil, Ilaria Ciofini, Magdaléna Hromadová, Philippe P. Lainé
Electron Storage System Based on a Two-Way Inversion of Redox Potentials 

February 26, 2020 - 142:5162-5176

 

 

 

 

 

 

 

 

 

 

 

 

 

Journal of the American Chemical Society, 2020, DOI: 10.1021/jacs.9b12800
Mauricio Maldonado-Domínguez, and Martin Srnec
Understanding and Predicting Post H-atom Abstraction Selectivity through Reactive Mode Composition Factor Analysis

January 30, 2020