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J. Phys. Chem. C, 2025, 129, 18887
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Diversity within the adenovirus fiber knob hypervariable loops influences primary receptor interactions

Alexander T. Baker, Alexander Greenshields-Watson, Lynda Coughlan, James A. Davies, Hanni Uusi-Kerttula, David K. Cole, Pierre J. Rizkallah and Alan L. Parker

Nat Commun, 2019, 10
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Kinetic Isotope Effects and the Mechanism of CO2 Insertion into the Metal-Hydride Bond of fac-(bpy)Re(CO)3H

Mariam Barakat, Sarah Elhajj, Riyad Yazji, Alexander J. M. Miller and Faraj Hasanayn

Inorg. Chem., 2024, 63, 12133
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Radical Scavenging Potential of Ginkgolides and Bilobalide: Insight from Molecular Modeling

Davide Zeppilli, Giovanni Ribaudo, Nicola Pompermaier, Andrea Madabeni, Marco Bortoli and Laura Orian

Antioxidants, 2023, 12, 525
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Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines

Juanfeng Lu, Tingting Lu, Xinyun Zhao, Xi Chen and Chang-guo Zhan

J Mol Model, 2018, 24
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Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics

Sebastian Spicher and Stefan Grimme

J. Chem. Theory Comput., 2021, 17, 1701
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Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships

Philipp Pracht and Stefan Grimme

J. Phys. Chem. A, 2021, 125, 5681
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Computation of Protein–Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm

Megan Schlinsog, Tosaporn Sattasathuchana, Peng Xu, Emilie B. Guidez, Michael K. Gilson, Michael J. Potter, Mark S. Gordon and Simon P. Webb

J. Chem. Theory Comput., 2025, 21, 4236
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Design Principles for Rational Polyurethane Catalyst Development

Mikko Muuronen, Peter Deglmann and Željko Tomović

J. Org. Chem., 2019, 84, 8202
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Elucidating the Catalytic Valorization of Ethanol over Hydroxyapatite for Sustainable Butanol Production: A First-Principles Mechanistic Study

Albert F. B. Bittencourt, Gustavo P. Valença and Juarez L. F. Da Silva

J. Phys. Chem. C, 2024, 128, 14663
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Electronic Structure Modeling of Metal–Organic Frameworks

Jenna L. Mancuso, Austin M. Mroz, Khoa N. Le and Christopher H. Hendon

Chem. Rev., 2020, 120, 8641
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Silver(I), Zinc(II) and Gallium(III) thiophene-2-carboxylates: Synthesis, solution and solid state characterization and bioevaluation

Michaela Rendošová, Gabriela Kuzderová, Róbert Gyepes, Martin Kello, Petra Olejníková, Mária Vilková, Sofia Gama, Henrieta Matajová, Mária Kožurková, Alan Liška, Simona Žiláková and Zuzana Vargová

Journal of Inorganic Biochemistry, 2025, 270, 112936
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Understanding Terminal versus Bridging End-on N2 Coordination in Transition Metal Complexes

Lynn S. Yamout, Mohamad Ataya, Faraj Hasanayn, Patrick L. Holland, Alexander J. M. Miller and Alan S. Goldman

J. Am. Chem. Soc., 2021, 143, 9744
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SAMPL7: Host–guest binding prediction by molecular dynamics and quantum mechanics

Yiğitcan Eken, Nuno M. S. Almeida, Cong Wang and Angela K. Wilson

J Comput Aided Mol Des, 2021, 35, 63
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Halogen Bond Activation in Gold Catalysis

Helgi Freyr Jónsson, Daniel Sethio, Julian Wolf, Stefan M. Huber, Anne Fiksdahl and Mate Erdelyi

ACS Catal., 2022, 12, 7210
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Unraveling the Potential Kinetic Stability of Uranyl Cation–Cation Interactions-Driven Dimers in Aqueous Solutions

Yang He, Chang-Yi Tian and Han-Shi Hu

Inorg. Chem., 2025, 64, 19246
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Brick by brick computation of the gibbs free energy of reaction in solution using quantum chemistry and COSMO‐RS

Arnim Hellweg and Frank Eckert

AIChE Journal, 2017, 63, 3944
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Quantum chemical modeling of the thermodynamics of the formation of Au(III), Pd(II), and Pt(II) chloride complexes

Alexander I. Petrov

J Mol Model, 2022, 28
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Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

Maria Besora, Pietro Vidossich, Agustí Lledós, Gregori Ujaque and Feliu Maseras

J. Phys. Chem. A, 2018, 122, 1392
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Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides

Ángel Vidal-Vidal, Enrique M. Cabaleiro-Lago, Carlos Silva López and Olalla Nieto Faza

ACS Omega, 2018, 3, 16976
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A first‐principles approach for treating wastewaters

Adriano Santana, Andreia S. F. Farinha, Aniela Zarzar Toraño, Mahmoud Ibrahim and Himanshu Mishra

Int J of Quantum Chemistry, 2021, 121
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