Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

Alessandra Toniato, Jan P. Unsleber, Alain C. Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino and Markus Reiher

Digital Discovery, 2023, 2, 663
DOI: 10.1039/D3DD00006K

A reactivity model for oxidative addition to palladium enables quantitative predictions for catalytic cross-coupling reactions

Jingru Lu, Sofia Donnecke, Irina Paci and David C. Leitch

Chem. Sci., 2022, 13, 3477
DOI: 10.1039/D2SC00174H

Guided discovery of chemical reaction pathways with imposed activation

Cyrille Lavigne, Gabe Gomes, Robert Pollice and Alán Aspuru-Guzik

Chem. Sci., 2022, 13, 13857
DOI: 10.1039/D2SC05135D

Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate

Jan Janczak

Struct Chem, 2024, 35, 1183
DOI: 10.1007/s11224-023-02262-5

Uncertainty-Aware First-Principles Exploration of Chemical Reaction Networks

Moritz Bensberg and Markus Reiher

J. Phys. Chem. A, 2024, 128, 4532
DOI: 10.1021/acs.jpca.3c08386

X-ray structural analysis and DFT-based electronic characterization of 2,4,6-triaminopyrimidinium 5-sulfoisophthalate

R. Varalakshmi, E. Mohanapriya, S. Selvakumari, V. Sabari, Jan Janczak and N. Kanagathara

Journal of Molecular Structure, 2026, 1363, 145751
DOI: 10.1016/j.molstruc.2026.145751

Quantum mechanical modeling unveils the effect of substitutions on the activation barriers of the Diels–Alder reactions of an antiviral compound 7H-benzo[a]phenalene

Umatur Rehman, Asim Mansha, Muhammad Zahid, Sadia Asim, Ameer Fawad Zahoor and Zulfiqar Ahmad Rehan

Struct Chem, 2022, 33, 1907
DOI: 10.1007/s11224-022-01948-6

Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological studies on NLO active -argininium methanesufonate

N. Kanagathara, M. Thirunavukkarasu, S. Selvaraj, A. Ram Kumar, M.K. Marchewka and Jan Janczak

Journal of Molecular Liquids, 2023, 385, 122315
DOI: 10.1016/j.molliq.2023.122315

Exploring the structure–property relationship of ethylenediammonium hydrogen phosphite: Insights from XRD, vibrational, DFT, and biological evaluation

E. Mohanapriya, N. Kanagathara, M.K. Marchewka, J. Janczak, K. Senthilkumar and M. Azam

Journal of Molecular Structure, 2024, 1300, 137226
DOI: 10.1016/j.molstruc.2023.137226

CREST—A program for the exploration of low-energy molecular chemical space

Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, Johannes Gorges, Marcel Müller, Tim Neudecker, Christoph Plett, Sebastian Spicher, Pit Steinbach, Patryk A. Wesołowski and Felix Zeller

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0197592

Ethylenediamine control of the supramolecular chemistry of magnesium phthalocyanine

Jan Janczak

Inorganica Chimica Acta, 2023, 548, 121362
DOI: 10.1016/j.ica.2022.121362

Structural and Electronic insights into a New Bis(2-amino-3-nitro-4-methylpyridinium) 1,5-naphthalenedisulfonate Dihydrate crystal

S. Elangovan, E. Mohanapriya, Jan Janczak, Samir E.H. Elkady, Mohammad Ahmad Wadaan and N. Kanagathara

Journal of Molecular Structure, 2026, 146186
DOI: 10.1016/j.molstruc.2026.146186

Molecular Electrostatic Surface Potential: A Predictive Framework for Noncovalent Interactions and Adsorption Characteristics in Molecular Entities

Pradeep R. Varadwaj, Helder M. Marques, Arpita Varadwaj, Ireneusz Grabowski and Koichi Yamashita

IJMS, 2026, 27, 3352
DOI: 10.3390/ijms27083352

Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks

Jan P. Unsleber, Stephanie A. Grimmel and Markus Reiher

J. Chem. Theory Comput., 2022, 18, 5393
DOI: 10.1021/acs.jctc.2c00193

The Exploration of Chemical Reaction Networks

Jan P. Unsleber and Markus Reiher

Annu. Rev. Phys. Chem., 2020, 71, 121
DOI: 10.1146/annurev-physchem-071119-040123

New 2-amino-[1,3]thiazolo[3,2-b][1,2,4]triazol-7-ium hexabromotellurates: Experimental and computational structural studies

Oksana Fizer, Viera Dujnič, Vasyl Sidey, Vjacheslav Baumer, Mikhailo Slivka and Maksym Fizer

Journal of Molecular Structure, 2024, 1295, 136632
DOI: 10.1016/j.molstruc.2023.136632

Control of the supramolecular structure of zinc(II) phthalocyanine by morpholine

Jan Janczak

Polyhedron, 2025, 272, 117470
DOI: 10.1016/j.poly.2025.117470

Ethylenediamine control of the solid-state supramolecular chemistry of zinc phthalocyanine

Jan Janczak

Polyhedron, 2024, 250, 116835
DOI: 10.1016/j.poly.2024.116835

Structure and phase transition in 1-(diaminomethylene)thiouron-1-ium m-nitrobenzoate monohydrate and the structure of its anhydrous deuterated analogue

Jan Janczak

Journal of Molecular Structure, 2021, 1230, 129626
DOI: 10.1016/j.molstruc.2020.129626

Supramolecular architecture formed between amidinothiourea and 2-pyridinecarboxylic acid

Jan Janczak

Journal of Molecular Structure, 2021, 1242, 130736
DOI: 10.1016/j.molstruc.2021.130736

SCINE—Software for chemical interaction networks

Thomas Weymuth, Jan P. Unsleber, Paul L. Türtscher, Miguel Steiner, Jan-Grimo Sobez, Charlotte H. Müller, Maximilian Mörchen, Veronika Klasovita, Stephanie A. Grimmel, Marco Eckhoff, Katja-Sophia Csizi, Francesco Bosia, Moritz Bensberg and Markus Reiher

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0206974

An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features

Ying Chen and Christoph Bannwarth

J. Chem. Inf. Model., 2025, 65, 9125
DOI: 10.1021/acs.jcim.5c00908

Structural, vibrational, and electronic characterization of di(glycinium) pyromellitate (2-)

B. Shantha Lakshmi, V. Sabari, E. Mohanapriya, S. Selvakumari, S. Sankar, Kanagathara Narayanan and J. Janczak

Molecular Crystals and Liquid Crystals, 2026, 1
DOI: 10.1080/15421406.2026.2639727

Supramolecular structure, DFT calculation and vibrational characterization of melamin-1-ium oxalurate monohydrate

S․ Akshay Kalyan, S. Elangovan, Kalpana Sukumar, N. Kanagathara, J. Janczak, R․ Gowri Shankar Rao and M.K. Marchewka

Journal of Molecular Structure, 2025, 1321, 140132
DOI: 10.1016/j.molstruc.2024.140132

Supramolecular architecture and SHG activity of organic crystals formed between the amidinothiourea and nicotinic acid

Jan Janczak

Journal of Molecular Structure, 2023, 1273, 134385
DOI: 10.1016/j.molstruc.2022.134385

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

Miguel Steiner and Markus Reiher

Top Catal, 2022, 65, 6
DOI: 10.1007/s11244-021-01543-9

Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules

Jan-Grimo Sobez and Markus Reiher

J. Chem. Inf. Model., 2020, 60, 3884
DOI: 10.1021/acs.jcim.0c00503

Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness–Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes

Thijs Stuyver and Sason Shaik

J. Am. Chem. Soc., 2020, 142, 20002
DOI: 10.1021/jacs.0c09041

Structural and vibrational characterizations, DFT calculations, second harmonic generation, molecular docking studies on L–argininium 3,3-dimethylacrylate

N. Kanagathara, M.K. Marchewka, M. Thirunavukkarasu, S. Selvaraj, Jan Janczak and An-Ya Lo

Materials Chemistry and Physics, 2023, 307, 128166
DOI: 10.1016/j.matchemphys.2023.128166

Peripherally octamethyl zinc(II) phthalocyanines with various axial substituents

Jan Janczak

Polyhedron, 2021, 197, 115024
DOI: 10.1016/j.poly.2021.115024

Electrostatic potential landscapes: a topographical perspective on aromaticity, electron delocalization, and localization

Cherumuttathu H. Suresh, Eapen Thomas and Shridhar R. Gadre

Struct Chem, 2025
DOI: 10.1007/s11224-025-02635-y

Structural, spectroscopic properties ant prospective application of a new nitropyridine amino N-oxide derivative: 2-[(4-nitropyridine-3-yl)amino]ethan-1-ol N-oxide

Patrycja Godlewska, Wojciech Sąsiadek, Edyta Kucharska, Paulina Ropuszyńska-Robak, Lucyna Dymińska, Jan Janczak, Radosław Lisiecki, Maciej Ptak and Jerzy Hanuza

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 305, 123426
DOI: 10.1016/j.saa.2023.123426

Crystal structure, vibrational, and electronic characterization and topological analysis of Glycine-Glycinium Pyromellitate (−) Dihydrate

B. Shantha Lakshmi, V. Sabari, E. Mohanapriya, Kalpana Sukumar, J. Janczak, V. Ragavendran and N. Kanagathara

Journal of Photochemistry and Photobiology A: Chemistry, 2026, 476, 117054
DOI: 10.1016/j.jphotochem.2026.117054

Concentration‐Flux‐Steered Mechanism Exploration with an Organocatalysis Application

Moritz Bensberg and Markus Reiher

Israel Journal of Chemistry, 2023, 63
DOI: 10.1002/ijch.202200123

Binding Strengths and Orientations in CO2 Adsorption on Cationic Scandium Oxides: Governing Factor Revealed by a Combined Infrared Spectroscopy and Theoretical Study

Pengcheng Liu, Jia Han, Yan Chen, Haili Yu, Xiaoguo Zhou and Weijun Zhang

J. Phys. Chem. A, 2024, 128, 3007
DOI: 10.1021/acs.jpca.4c01562

Density functional theory calculations, structural and spectroscopic characterization, and solvent-dependent HOMO-LUMO studies of 2-nitro-4-methylanilinium benzenesulfonate

E. Mohanapriya, S. Elangovan, N. Kanagathara, M.K. Marchewka, Jan Janczak and P. Revathi

Journal of Molecular Structure, 2024, 1317, 139147
DOI: 10.1016/j.molstruc.2024.139147

A DFT study of the molecular and electronic structures of cis-dioxidomolybdenum (VI) complex of 8-hydroxyquinoline and 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one with water

Huu Tho Nguyen, Thanh Q. Bui, Pham Vu Nhat, Do Thi Phuong Lan and Nguyen Thi Ai Nhung

Theor Chem Acc, 2022, 141
DOI: 10.1007/s00214-022-02868-8

Automated input structure generation for single‐ended reaction path optimizations

Julian Geiger, Volker Settels, Peter Deglmann, Ansgar Schäfer and Maike Bergeler

J Comput Chem, 2022, 43, 1662
DOI: 10.1002/jcc.26969

Supramolecular structure and spectroscopic characterization of new 1,3,5-triaza-2-boracyclohex-3-en derivative formed under mild conditions between 2-imino-4-thiobiuret and boric acid

Jan Janczak

Journal of Molecular Structure, 2022, 1251, 131968
DOI: 10.1016/j.molstruc.2021.131968

Revealing the Strong Relationships between Ligand Conformers and Activation Barriers: A Case Study of Bisphosphine Reductive Elimination

Andrew K. Vitek, Timothy M. E. Jugovic and Paul M. Zimmerman

ACS Catal., 2020, 10, 7136
DOI: 10.1021/acscatal.0c00618

Structural, vibrational, and electronic characterization of ethylenediammonium bis(sulfamate)

E. Mohanapriya, N. Kanagathara, J. Janczak, M.K. Marchewka, S. Thennarasu, Kalpana Sukumar and B. Praveena

Journal of Molecular Structure, 2025, 1340, 142479
DOI: 10.1016/j.molstruc.2025.142479

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

Jan P. Unsleber

J. Chem. Inf. Model., 2023, 63, 3392
DOI: 10.1021/acs.jcim.3c00102

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

Alberto Baiardi, Stephanie A. Grimmel, Miguel Steiner, Paul L. Türtscher, Jan P. Unsleber, Thomas Weymuth and Markus Reiher

Acc. Chem. Res., 2022, 55, 35
DOI: 10.1021/acs.accounts.1c00472

Efficient Reaction Space Exploration with ChemTraYzer-TAD

Lukas Krep, Indu Sekhar Roy, Wassja Kopp, Felix Schmalz, Can Huang and Kai Leonhard

J. Chem. Inf. Model., 2022, 62, 890
DOI: 10.1021/acs.jcim.1c01197

A human-machine interface for automatic exploration of chemical reaction networks

Miguel Steiner and Markus Reiher

Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-47997-9