Describing nuclear quantum effects in vibrational properties using molecular dynamics with Wigner sampling

Denis S. Tikhonov and Yury V. Vishnevskiy

Phys. Chem. Chem. Phys., 2023, 25, 18406
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Fingerprint region of the formic acid dimer: variational vibrational computations in curvilinear coordinates

Alberto Martín Santa Daría, Gustavo Avila and Edit Mátyus

Phys. Chem. Chem. Phys., 2021, 23, 6526
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Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings

Valerii Andreichev, Silvan Käser, Erica L. Bocanegra, Madeeha Salik, Mark A. Johnson and Markus Meuwly

Phys. Chem. Chem. Phys., 2025, 27, 23288
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Spectroscopic investigations of a pharmaceutical solid form analogue: pyrimethanil l-tartaric acid hemi-cocrystal

Ramandeep S. Dosanjh, Adam Patterson, Joe Harris, Claire Wilson, Matthias J. Gutmann, Paul Collier, Timothy Johnson, Timothy Hyde, Andrew P. E. York, Stewart F. Parker and David Lennon

Phys. Chem. Chem. Phys., 2025, 27, 24766
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Shifting formic acid dimers into perspective: vibrational scrutiny in helium nanodroplets

Katharina A. E. Meyer, Julia A. Davies and Andrew M. Ellis

Phys. Chem. Chem. Phys., 2020, 22, 9637
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CC-stretched formic acid: isomerisation, dimerisation, and carboxylic acid complexation

Katharina A. E. Meyer and Arman Nejad

Phys. Chem. Chem. Phys., 2021, 23, 17208
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On the use of a volume constraint to account for thermal expansion effects on the low-frequency vibrations of molecular crystals

Fergus J. M. Rogers, Krunal Radhanpura, Joseph Horvat and David Farrant

Phys. Chem. Chem. Phys., 2022, 24, 10408
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Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds

Sönke Oswald and Martin A. Suhm

Phys. Chem. Chem. Phys., 2019, 21, 18799
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High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark

Dilshana Shanavas Rasheeda, Alberto Martín Santa Daría, Benjamin Schröder, Edit Mátyus and Jörg Behler

Phys. Chem. Chem. Phys., 2022, 24, 29381
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Potential energy barrier for proton transfer in compressed benzoic acid

Dominik Kurzydłowski

RSC Adv., 2022, 12, 11436
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Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment

Daria Ruth Galimberti, Sana Bougueroua, Jérôme Mahé, Matteo Tommasini, Anouk M. Rijs and Marie-Pierre Gaigeot

Faraday Discuss., 2019, 217, 67
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The Case of Formic Acid on Anatase TiO2(101): Where is the Acid Proton?

Gloria Tabacchi, Marco Fabbiani, Lorenzo Mino, Gianmario Martra and Ettore Fois

Angewandte Chemie, 2019, 131, 12561
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Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models

Silvan Käser, Eric D. Boittier, Meenu Upadhyay and Markus Meuwly

J. Chem. Theory Comput., 2021, 17, 3687
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Interaction between As(III) and Simple Thioacids in Water: An Experimental and ab Initio Molecular Dynamics Investigation

Giuseppe Cassone, Donatella Chillè, Fausta Giacobello, Ottavia Giuffrè, Viviana Mollica Nardo, Rosina C. Ponterio, Franz Saija, Jiri Sponer, Sebastiano Trusso and Claudia Foti

J. Phys. Chem. B, 2019, 123, 6090
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Some opinions on MD-based vibrational spectroscopy of gas phase molecules and their assembly: An overview of what has been achieved and where to go

Marie-Pierre Gaigeot

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 260, 119864
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Does the diffuse OH-stretch band in the IR spectrum of protonated oxalate exhibit quantum chaos?

Chen Qu, Paul L. Houston and Joel M. Bowman

The Journal of Chemical Physics, 2026, 164
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Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

William B. Carpenter, Qi Yu, John H. Hack, Bogdan Dereka, Joel M. Bowman and Andrei Tokmakoff

The Journal of Chemical Physics, 2020, 153
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IR-VUV Photoionization Spectra of Hydrated BaOH Reveal Base Dissociation in Growing Water Clusters

Wenhui Yan, Shuai Jiang, Shangdong Li, Jianxing Zhuang, Ailin Wang, Hua Xie, Gang Li and Ling Jiang

J. Am. Chem. Soc., 2026, 148, 3026
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Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy

Arman Nejad, Katharina A. E. Meyer, Franz Kollipost, Zhifeng Xue and Martin A. Suhm

The Journal of Chemical Physics, 2021, 155
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The Case of Formic Acid on Anatase TiO2(101): Where is the Acid Proton?

Gloria Tabacchi, Marco Fabbiani, Lorenzo Mino, Gianmario Martra and Ettore Fois

Angew Chem Int Ed, 2019, 58, 12431
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The Analysis of Vibrational Spectra: Past, Present and Future

Stewart F. Parker

ChemPlusChem, 2025, 90
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Δ-Machine Learned Potential Energy Surfaces and Force Fields

Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston and Qi Yu

J. Chem. Theory Comput., 2023, 19, 1
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The MD17 datasets from the perspective of datasets for gas-phase “small” molecule potentials

Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston and Qi Yu

The Journal of Chemical Physics, 2022, 156
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How Crystal Symmetry Dictates Non‐Local Vibrational Circular Dichroism in the Solid State

Sascha Jähnigen, Katia Le Barbu‐Debus, Régis Guillot, Rodolphe Vuilleumier and Anne Zehnacker

Angewandte Chemie, 2023, 135
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A general automatic method for optimal construction of matrix product operators using bipartite graph theory

Jiajun Ren, Weitang Li, Tong Jiang and Zhigang Shuai

The Journal of Chemical Physics, 2020, 153
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Chiral Inversion of Amino Acids in Antiparallel β-Sheets at Interfaces Probed by Vibrational Sum Frequency Generation Spectroscopy

Ethan A. Perets, Pablo E. Videla, Elsa C. Y. Yan and Victor S. Batista

J. Phys. Chem. B, 2019, 123, 5769
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Evolution of the linker in microhydrated hydrogen dinitrate anions: From H+ to H5O2+

Shaojun Gui, Ling Jiang and Zhi‐Feng Liu

J Comput Chem, 2021, 42, 1514
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How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol

Dennis F. Dinu, Kemal Oenen, Jonas Schlagin, Maren Podewitz, Hinrich Grothe, Thomas Loerting and Klaus R. Liedl

ACS Phys. Chem Au, 2024, 4, 679
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How Crystal Symmetry Dictates Non‐Local Vibrational Circular Dichroism in the Solid State

Sascha Jähnigen, Katia Le Barbu‐Debus, Régis Guillot, Rodolphe Vuilleumier and Anne Zehnacker

Angew Chem Int Ed, 2023, 62
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Evidence for Oxonium Ions in Ethereal “Hydrogen Chloride”

Corin C. Wagen and Eric N. Jacobsen

Org. Lett., 2022, 24, 8826
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Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations

V. S. Sandeep Inakollu and Haibo Yu

Structural Dynamics, 2021, 8
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A time averaged semiclassical approach to IR spectroscopy

Cecilia Lanzi, Chiara Aieta, Michele Ceotto and Riccardo Conte

The Journal of Chemical Physics, 2024, 160
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Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals

Nathaniel Raimbault, Vishikh Athavale and Mariana Rossi

Phys. Rev. Materials, 2019, 3
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Gas-Phase Infrared Spectroscopy of Neutral Peptides: Insights from the Far-IR and THz Domain

Sjors Bakels, Marie-Pierre Gaigeot and Anouk M. Rijs

Chem. Rev., 2020, 120, 3233
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The smallest proton-bound dimer H 5 + : theoretical progress

Rita Prosmiti and Álvaro Valdés

Phil. Trans. R. Soc. A., 2019, 377, 20180396
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Concerted Pair Motion Due to Double Hydrogen Bonding: The Formic Acid Dimer Case

Arman Nejad and Martin A. Suhm

J Indian Inst Sci, 2020, 100, 5
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The first microsolvation step for furans: New experiments and benchmarking strategies

Hannes C. Gottschalk, Anja Poblotzki, Mariyam Fatima, Daniel A. Obenchain, Cristóbal Pérez, Jens Antony, Alexander A. Auer, Leonardo Baptista, David M. Benoit, Giovanni Bistoni, Fabian Bohle, Rahma Dahmani, Dzmitry Firaha, Stefan Grimme, Andreas Hansen, Michael E. Harding, Majdi Hochlaf, Christof Holzer, Georg Jansen, Wim Klopper, Wassja A. Kopp, Małgorzata Krasowska, Leif C. Kröger, Kai Leonhard, Muneerah Mogren Al-Mogren, Halima Mouhib, Frank Neese, Max N. Pereira, Muthuramalingam Prakash, Inga S. Ulusoy, Ricardo A. Mata, Martin A. Suhm and Melanie Schnell

The Journal of Chemical Physics, 2020, 152
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Multidimensional Quantum Dynamical Simulation of Infrared Spectra under Polaritonic Vibrational Strong Coupling

Qi Yu and Sharon Hammes-Schiffer

J. Phys. Chem. Lett., 2022, 13, 11253
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The Methyl Torsion in Unsaturated Compounds

Andrea Zachariou, Alexander P. Hawkins, Paul Collier, Russell F. Howe, David Lennon and Stewart F. Parker

ACS Omega, 2020, 5, 2755
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Modeling the dynamics of quantum systems coupled to large-dimensional baths using effective energy states

Loïse Attal, Cyril Falvo, Florent Calvo and Pascal Parneix

The Journal of Chemical Physics, 2024, 160
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