Malgorzata Biczysko, Julien Bloino, Giuseppe Brancato, Ivo Cacelli, Chiara Cappelli, Alessandro Ferretti, Alessandro Lami, Susanna Monti, Alfonso Pedone, Giacomo Prampolini, Cristina Puzzarini, Fabrizio Santoro, Fabio Trani and Giovanni Villani

Theor Chem Acc, 2012, 131
DOI: 10.1007/s00214-012-1201-3

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Franco Egidi and Cristina Puzzarini

The Journal of Chemical Physics, 2013, 138
DOI: 10.1063/1.4810863

Glycolic Acid as a Vibrational Anharmonicity Benchmark

Arman Nejad, Enno Meyer and Martin A. Suhm

J. Phys. Chem. Lett., 2020, 11, 5228
DOI: 10.1021/acs.jpclett.0c01462

Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame

Xiao-Gang Wang and Tucker Carrington

The Journal of Chemical Physics, 2013, 138
DOI: 10.1063/1.4793474

ReSpecTh: Reaction kinetics, spectroscopy, and thermochemical datasets

Tamás Turányi, István Gy. Zsély, Máté Papp, Tibor Nagy, Tibor Furtenbacher, Roland Tóbiás, Péter Árendás and Attila G. Császár

Sci Data, 2025, 12
DOI: 10.1038/s41597-025-05272-6

Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules

Vincenzo Barone, Malgorzata Biczysko and Cristina Puzzarini

Acc. Chem. Res., 2015, 48, 1413
DOI: 10.1021/ar5003285

A coherent discrete variable representation method on a sphere

Hua-Gen Yu

The Journal of Chemical Physics, 2017, 147
DOI: 10.1063/1.4996891

Toward Feasible and Comprehensive Computational Protocol for Simulation of the Spectroscopic Properties of Large Molecular Systems: The Anharmonic Infrared Spectrum of Uracil in the Solid State by the Reduced Dimensionality/Hybrid VPT2 Approach

Teresa Fornaro, Ivan Carnimeo and Malgorzata Biczysko

J. Phys. Chem. A, 2015, 119, 5313
DOI: 10.1021/jp510101y

Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+

María Judit Montes de Oca-Estévez, Álvaro Valdés and Rita Prosmiti

Molecules, 2025, 30, 2440
DOI: 10.3390/molecules30112440

On the use of nonrigid-molecular symmetry in nuclear motion computations employing a discrete variable representation: A case study of the bending energy levels of CH5+

Csaba Fábri, Martin Quack and Attila G. Császár

The Journal of Chemical Physics, 2017, 147
DOI: 10.1063/1.4990297

Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces

Michaël Rey, Andrei V. Nikitin and Vladimir G. Tyuterev

Journal of Quantitative Spectroscopy and Radiative Transfer, 2015, 164, 207
DOI: 10.1016/j.jqsrt.2015.06.009

Full-dimensional simulation of the laser-induced alignment dynamics of H2He+

Tamás Szidarovszky and Kaoru Yamanouchi

Molecular Physics, 2017, 115, 1916
DOI: 10.1080/00268976.2017.1297863

Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck perturbation theory

Sergey V. Krasnoshchekov, Elena V. Isayeva and Nikolay F. Stepanov

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4903927

MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface

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

J. Phys. Chem. A, 2021, 125, 5346
DOI: 10.1021/acs.jpca.1c03738

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O

Jonathan Tennyson, Peter F. Bernath, Linda R. Brown, Alain Campargue, Attila G. Császár, Ludovic Daumont, Robert R. Gamache, Joseph T. Hodges, Olga V. Naumenko, Oleg L. Polyansky, Laurence S. Rothman, Ann Carine Vandaele, Nikolai F. Zobov, Nóra Dénes, Alexander Z. Fazliev, Tibor Furtenbacher, Iouli E. Gordon, Shui-Ming Hu, Tamás Szidarovszky and Irina A. Vasilenko

Journal of Quantitative Spectroscopy and Radiative Transfer, 2014, 142, 93
DOI: 10.1016/j.jqsrt.2014.03.019

Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity

Julien Bloino, Malgorzata Biczysko and Vincenzo Barone

J. Phys. Chem. A, 2015, 119, 11862
DOI: 10.1021/acs.jpca.5b10067

Exact quantum dynamics of methanol: Full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states

Ayaki Sunaga, Tibor Győri, Gábor Czakó and Edit Mátyus

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0283300

Network-Based Design of Near-Infrared Lamb-Dip Experiments and the Determination of Pure Rotational Energies of H218O at kHz Accuracy

Meissa L. Diouf, Roland Tóbiás, Irén Simkó, Frank M. J. Cozijn, Edcel J. Salumbides, Wim Ubachs and Attila G. Császár

Journal of Physical and Chemical Reference Data, 2021, 50
DOI: 10.1063/5.0052744

Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of trans- and gauche-Ethanol Using a CCSD(T) Potential Energy Surface

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

J. Phys. Chem. A, 2022, 126, 7709
DOI: 10.1021/acs.jpca.2c06322

Machine Learning for Chemical Reactions

Markus Meuwly

Chem. Rev., 2021, 121, 10218
DOI: 10.1021/acs.chemrev.1c00033

On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations

Dennis F. Dinu, Maren Podewitz, Hinrich Grothe, Thomas Loerting and Klaus R. Liedl

Theor Chem Acc, 2020, 139
DOI: 10.1007/s00214-020-02682-0

CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Paola Cimino, Emanuele Penocchio and Cristina Puzzarini

J. Chem. Theory Comput., 2015, 11, 4342
DOI: 10.1021/acs.jctc.5b00580

The dataset of covalent bond lengths resulting from the first-principle calculations

Tymofii Yu. Nikolaienko, Valerii S. Chuiko and Leonid A. Bulavin

Computational and Theoretical Chemistry, 2019, 1163, 112508
DOI: 10.1016/j.comptc.2019.112508

From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry

Vincenzo Barone

WIREs Comput Mol Sci, 2025, 15
DOI: 10.1002/wcms.70000

Exact tunneling splittings from symmetrized path integrals

George Trenins, Lars Meuser, Hannah Bertschi, Odysseas Vavourakis, Reto Flütsch and Jeremy O. Richardson

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0158879

Gas-phase spectroscopy and anharmonic vibrational analysis of the 3-residue peptide Z-Pro-Leu-Gly-NH2 by the laser desorption supersonic jet technique

Shun-ichi Ishiuchi, Kohei Yamada, Shamik Chakraborty, Kiyoshi Yagi and Masaaki Fujii

Chemical Physics, 2013, 419, 145
DOI: 10.1016/j.chemphys.2012.12.038

Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene

Phillip S. Thomas, Tucker Carrington, Jay Agarwal and Henry F. Schaefer

The Journal of Chemical Physics, 2018, 149
DOI: 10.1063/1.5039147

An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion

Hua-Gen Yu

The Journal of Chemical Physics, 2016, 145
DOI: 10.1063/1.4961642

High-accuracy solution of the rovibrational Schrödinger equation for triatomic molecules

Roman I. Ovsyannikov, Armando N. Perri, Irina I. Mizus, Jonathan Tennyson, Sergei N. Yurchenko, Alexander O. Mitrushchenkov, Nikolai F. Zobov, Mikhail A. Rogov and Oleg L. Polyansky

Journal of Molecular Spectroscopy, 2026, 415, 112068
DOI: 10.1016/j.jms.2025.112068

From bridges to cycles in spectroscopic networks

P. Árendás, T. Furtenbacher and A. G. Császár

Sci Rep, 2020, 10
DOI: 10.1038/s41598-020-75087-5

Rovibrational dynamics of the quasistructural N2 dimer

Roland Tóbiás, Csaba Fábri, Marlene Bosquez, Monika Kodrycka, Konrad Patkowski and Attila G. Császár

Commun Chem, 2025, 8
DOI: 10.1038/s42004-025-01716-7

Anharmonic vibrational analysis of s-trans and s-cis conformers of acryloyl fluoride using numerical-analytic Van Vleck operator perturbation theory

Sergey V. Krasnoshchekov, Norman C. Craig, Lidiya A. Koroleva and Nikolay F. Stepanov

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018, 189, 66
DOI: 10.1016/j.saa.2017.07.062

Striking Generic Impact of Light-Induced Non-Adiabaticity in Polyatomic Molecules

Csaba Fábri, Benjamin Lasorne, Gábor J. Halász, Lorenz S. Cederbaum and Ágnes Vibók

J. Phys. Chem. Lett., 2020, 11, 5324
DOI: 10.1021/acs.jpclett.0c01574

Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case

Ruiqin Xu, Qin Yang, Julien Bloino and Malgorzata Biczysko

J. Phys. Chem. A, 2025, 129, 5860
DOI: 10.1021/acs.jpca.5c02226

Small Molecules—Big Data

Attila G. Császár, Tibor Furtenbacher and Péter Árendás

J. Phys. Chem. A, 2016, 120, 8949
DOI: 10.1021/acs.jpca.6b02293

MARVEL: Measured active rotational–vibrational energy levels. II. Algorithmic improvements

Tibor Furtenbacher and Attila G. Császár

Journal of Quantitative Spectroscopy and Radiative Transfer, 2012, 113, 929
DOI: 10.1016/j.jqsrt.2012.01.005

On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction

Paweł T. Panek, Adrian A. Hoeske and Christoph R. Jacob

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5083186

Accurate Vibrational–Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study

Andrea Pietropolli Charmet, Paolo Stoppa, Santi Giorgianni, Julien Bloino, Nicola Tasinato, Ivan Carnimeo, Malgorzata Biczysko and Cristina Puzzarini

J. Phys. Chem. A, 2017, 121, 3305
DOI: 10.1021/acs.jpca.7b02060

First-principles simulations of vibrational states and spectra for and clusters using multiconfiguration time-dependent Hartree approach

Álvaro Valdés and Rita Prosmiti

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, 119, 26
DOI: 10.1016/j.saa.2013.05.026

Improved assessment of H216O transitions in the region 6600–7500 cm−1

Tibor Furtenbacher, Scott C. Egbert, Keeyoon Sung, Sean C. Coburn, Brian J. Drouin, Gregory B. Rieker and Attila G. Császár

Journal of Quantitative Spectroscopy and Radiative Transfer, 2025, 344, 109513
DOI: 10.1016/j.jqsrt.2025.109513

Computing excited eigenstates using inexact Lanczos methods and tree tensor network states

Madhumita Rano and Henrik R. Larsson

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0301263

Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium‐to‐large molecular systems

Matteo Piccardo, Julien Bloino and Vincenzo Barone

Int J of Quantum Chemistry, 2015, 115, 948
DOI: 10.1002/qua.24931

The 1943 K emission spectrum of H216O between 6600 and 7050 cm−1

Eszter Czinki, Tibor Furtenbacher, Attila G. Császár, André K. Eckhardt and Georg Ch. Mellau

Journal of Quantitative Spectroscopy and Radiative Transfer, 2018, 206, 46
DOI: 10.1016/j.jqsrt.2017.10.028

Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second Order

Marco Mendolicchio and Vincenzo Barone

J. Chem. Theory Comput., 2024
DOI: 10.1021/acs.jctc.4c00857

A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems

Dóra Papp, Tamás Szidarovszky and Attila G. Császár

The Journal of Chemical Physics, 2017, 147
DOI: 10.1063/1.5000680

MARVEL analysis of the measured high-resolution spectra of 14NH3

Afaf R. Al Derzi, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko and Attila G. Császár

Journal of Quantitative Spectroscopy and Radiative Transfer, 2015, 161, 117
DOI: 10.1016/j.jqsrt.2015.03.034

Computational Study of the Rovibrational Spectra of CH2D+ and CHD2+

Jesse Simmons, Xiao-Gang Wang and Tucker Carrington

J. Phys. Chem. A, 2019, 123, 10281
DOI: 10.1021/acs.jpca.9b09045

Variational properties of the discrete variable representation: Discrete variable representation via effective operators

Viktor Szalay and Péter Ádám

The Journal of Chemical Physics, 2012, 137
DOI: 10.1063/1.4740486

Normal-Mode Vibrational Analysis of Weakly Bound Oligomers at Constrained Stationary Points of Arbitrary Order

Roland Tóbiás, Péter Árendás and Attila G. Császár

J. Chem. Theory Comput., 2022, 18, 1788
DOI: 10.1021/acs.jctc.1c01148

Definitive Ideal-Gas Thermochemical Functions of the H216O Molecule

Tibor Furtenbacher, Tamás Szidarovszky, Jan Hrubý, Aleksandra A. Kyuberis, Nikolai F. Zobov, Oleg L. Polyansky, Jonathan Tennyson and Attila G. Császár

Journal of Physical and Chemical Reference Data, 2016, 45
DOI: 10.1063/1.4967723

Computational spectroscopy using MULTIMODE and machine-learned potentials

Chen Qu, Thomas C. Allison, Paul L. Houston, Riccardo Conte, Apurba Nandi and Joel M. Bowman

The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0320718

A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer–Draw Graphical Interface

Davide Presti, Alfonso Pedone, Daniele Licari and Vincenzo Barone

J. Chem. Theory Comput., 2017, 13, 2215
DOI: 10.1021/acs.jctc.7b00154

Comment on “Calculated vibrational states of ozone up to dissociation” [J. Chem. Phys. 144, 074302 (2016)]

János Sarka and Bill Poirier

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/5.0002762

Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

Jesse Simmons and Tucker Carrington

The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0146703

Theoretical methods for the rotation–vibration spectra of triatomic molecules: distributed Gaussian functions compared with hyperspherical coordinates

Maykel Márquez-Mijares, Octavio Roncero, Pablo Villarreal and Tomás González-Lezana

International Reviews in Physical Chemistry, 2018, 37, 329
DOI: 10.1080/0144235X.2018.1514187

Quasistructural molecules

Attila G. Császár, Csaba Fábri and János Sarka

WIREs Comput Mol Sci, 2020, 10
DOI: 10.1002/wcms.1432

Reduced-Dimensional Quantum Computations for the Rotational–Vibrational Dynamics of F––CH4 and F––CH2D2

Csaba Fábri, Attila G. Császár and Gábor Czakó

J. Phys. Chem. A, 2013, 117, 6975
DOI: 10.1021/jp312160n

DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties

Rahma Boussessi, Giorgia Ceselin, Nicola Tasinato and Vincenzo Barone

Journal of Molecular Structure, 2020, 1208, 127886
DOI: 10.1016/j.molstruc.2020.127886

Simulating quantum materials with digital quantum computers

Lindsay Bassman Oftelie, Miroslav Urbanek, Mekena Metcalf, Jonathan Carter, Alexander F Kemper and Wibe A de Jong

Quantum Sci. Technol., 2021, 6, 043002
DOI: 10.1088/2058-9565/ac1ca6

Density Functional Theory and Machine Learning-Based Quantitative Structure–Activity Relationship Models Enabling Prediction of Contaminant Degradation Performance with Heterogeneous Peroxymonosulfate Treatments

Zijie Xiao, Bowen Yang, Xiaochi Feng, Zhenqin Liao, Hongtao Shi, Weiyu Jiang, Caipeng Wang and Nanqi Ren

Environ. Sci. Technol., 2023, 57, 3951
DOI: 10.1021/acs.est.2c09034

A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3

Hua-Gen Yu, Hongwei Song and Minghui Yang

The Journal of Chemical Physics, 2017, 146
DOI: 10.1063/1.4985183

Ab Initio Anharmonic Analysis of Vibrational Spectra of Uracil Using the Numerical-Analytic Implementation of Operator Van Vleck Perturbation Theory

Sergey V. Krasnoshchekov, Natalja Vogt and Nikolay F. Stepanov

J. Phys. Chem. A, 2015, 119, 6723
DOI: 10.1021/acs.jpca.5b03241

About the Variational Property of Generalized Discrete Variable Representation

Viktor Szalay

J. Phys. Chem. A, 2013, 117, 7075
DOI: 10.1021/jp400112p

Surveying the ground electronic state potential energy surface of the ‘mysterious’ CO dimer

Marlene Bosquez, Piotr S. Żuchowski and Attila G. Császár

Molecular Physics, 2026
DOI: 10.1080/00268976.2026.2628252

Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview

Julien Bloino, Alberto Baiardi and Malgorzata Biczysko

Int J of Quantum Chemistry, 2016, 116, 1543
DOI: 10.1002/qua.25188

Implementation of a Particle Swarm Optimization Algorithm with a Hooke’s Potential, to Obtain Cluster Structures of Carbon Atoms, and of Tungsten and Oxygen in the Ground State

Jesús Núñez, Gustavo Liendo-Polanco, Jesús Lezama, Diego Venegas-Yazigi, José Rengel, Ulises Guevara, Pablo Díaz, Eduardo Cisternas, Tamara González-Vega, Laura M. Pérez and David Laroze

Inorganics, 2025, 13, 293
DOI: 10.3390/inorganics13090293

Computation of Franck–Condon Factors in Terms of Primitive Internal Coordinates

Jia-Lin Chang, Chieh Yang, Mann-Ru Wu, Ming-Chia Cheng, Bo-Heng Huang, Zhi-Qian Zhang, Neng-Jie Ciou and Pei-Chen Jen

J. Chem. Theory Comput., 2025, 21, 8478
DOI: 10.1021/acs.jctc.5c00662

The role of axis embedding on rigid rotor decomposition analysis of variational rovibrational wave functions

Tamás Szidarovszky, Csaba Fábri and Attila G. Császár

The Journal of Chemical Physics, 2012, 136
DOI: 10.1063/1.4707463

Fingerprints of microscopic superfluidity in HHen+ clusters

Attila G. Császár, Tamás Szidarovszky, Oskar Asvany and Stephan Schlemmer

Molecular Physics, 2019, 117, 1559
DOI: 10.1080/00268976.2019.1585984

Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials

Jesse Simmons and Tucker Carrington Jr.

Chemical Physics Letters, 2021, 781, 138967
DOI: 10.1016/j.cplett.2021.138967

Determination of spectroscopic constants from rovibrational configuration interaction calculations

Dennis F. Dinu, Martin Tschöpe, Benjamin Schröder, Klaus R. Liedl and Guntram Rauhut

The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0116018

Accurate and Affordable Vibrational Spectra of Large Molecules: Primary, Auxiliary, and Spectator Modes in a Perturb-then-Diagonalize Framework

Vincenzo Barone, Federico Lazzari and Marco Mendolicchio

J. Chem. Theory Comput., 2026, 22, 2453
DOI: 10.1021/acs.jctc.5c02123

Using collocation and a hierarchical basis to solve the vibrational Schrödinger equation

Emil J. Zak and Tucker Carrington

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5096169

Quantum chemistry and its “ages”

Cleanthes A. Nicolaides

Int J of Quantum Chemistry, 2014, 114, 963
DOI: 10.1002/qua.24640

Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach

Federico Lazzari, Marco Mendolicchio and Vincenzo Barone

J. Phys. Chem. A, 2024, 128, 1385
DOI: 10.1021/acs.jpca.3c08382

Accurate forecasting of bioconcentration factor by incorporating quantum chemical method in the QSAR model

Xiaojie Feng, Jialiang Xiong, Xiao Liu, Qiang Wang, Qingzhu Jia, Qiaoyan Shang and Fangyou Yan

Journal of Water Process Engineering, 2024, 68, 106482
DOI: 10.1016/j.jwpe.2024.106482

High-resolution FTIR spectroscopy and analysis of the K a = 0 ← 1 subbands of the fundamentals ν 3 and ν 6 of the dimer (HF) 2

H. Hollenstein, M. Hippler, G. Seyfang and M. Quack

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2024.2341106

Interpretation of the vibrational energy level structure of the astructural molecular ion H5+ and all of its deuterated isotopomers

János Sarka and Attila G. Császár

The Journal of Chemical Physics, 2016, 144
DOI: 10.1063/1.4946808

Using collocation to study the vibrational dynamics of molecules

Tucker Carrington

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 248, 119158
DOI: 10.1016/j.saa.2020.119158

The two-component quantum theory of atoms in molecules (TC-QTAIM): tensor formulation and its implications

Mohammad Goli and Shant Shahbazian

Theor Chem Acc, 2013, 132
DOI: 10.1007/s00214-013-1362-8

On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for H2O isotopologues, H3+, O3, and NH3

János Sarka, Bill Poirier, Viktor Szalay and Attila G. Császár

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 250, 119164
DOI: 10.1016/j.saa.2020.119164

Quantum light-induced nonadiabatic phenomena in the absorption spectrum of formaldehyde: Full- and reduced-dimensionality studies

Csaba Fábri, Benjamin Lasorne, Gábor J. Halász, Lorenz S. Cederbaum and Ágnes Vibók

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0035870

Irén Simkó, Tibor Furtenbacher, Jan Hrubý, Nikolai F. Zobov, Oleg L. Polyansky, Jonathan Tennyson, Robert R. Gamache, Tamás Szidarovszky, Nóra Dénes and Attila G. Császár

Journal of Physical and Chemical Reference Data, 2017, 46
DOI: 10.1063/1.4983120

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
DOI: 10.1021/acsphyschemau.4c00053

Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

Sergey V. Krasnoshchekov and Nikolay F. Stepanov

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4829143

Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited

David H. Bross, Hua-Gen Yu, Lawrence B. Harding and Branko Ruscic

J. Phys. Chem. A, 2019, 123, 4212
DOI: 10.1021/acs.jpca.9b02295

Quartic canonical force field in curvilinear internal coordinates for XY3 (D 3h ) molecules. The case of the BH3 molecule

Consuelo Rosales Ródenas, Juana Vázquez Quesada, Emilio Martínez Torres and Juan Jesús López González

J Mol Model, 2014, 20
DOI: 10.1007/s00894-014-2222-8

Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformations

Michaël Rey, Andrei V. Nikitin and Vladimir G. Tyuterev

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4890956

Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH(Σ−3)–He, O2(Σg−3)–Ar, and O2(Σg−3)–He

Xiao-Gang Wang and Tucker Carrington

The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5110873

Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms

Tucker Carrington

The Journal of Chemical Physics, 2017, 146
DOI: 10.1063/1.4979117

Iterative Methods for Computing Vibrational Spectra

Tucker Carrington

Mathematics, 2018, 6, 13
DOI: 10.3390/math6010013

Full quantum calculation of the rovibrational states and intensities for a symmetric top-linear molecule dimer: Hamiltonian, basis set, and matrix elements

Xiao-Long Zhang, Yong-Tao Ma, Yu Zhai and Hui Li

The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5115496

Toward accurate thermochemistry of the 24MgH, 25MgH, and 26MgH molecules at elevated temperatures: Corrections due to unbound states

Tamás Szidarovszky and Attila G. Császár

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4904858

Ab initio computational spectroscopy and vibrational dynamics of polyatomic molecules: Applications to syn and anti-CH3CHOO and NO3

Joel M. Bowman, Xiaohong Wang and Zahra Homayoon

Journal of Molecular Spectroscopy, 2015, 311, 2
DOI: 10.1016/j.jms.2014.12.012

Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2ν2 band

Gábor Ecseri, Irén Simkó, Tibor Furtenbacher, Balázs Rácsai, Luciano Fusina, Gianfranco Di Lonardo, Kirk A. Peterson and Attila G. Császár

Journal of Molecular Spectroscopy, 2023, 397, 111834
DOI: 10.1016/j.jms.2023.111834

Tunneling and Parity Violation in Trisulfane (HSSSH): An Almost Ideal Molecule for Detecting Parity Violation in Chiral Molecules

Csaba Fábri, Ľuboš Horný and Martin Quack

ChemPhysChem, 2015, 16, 3584
DOI: 10.1002/cphc.201500801

Reduced-dimensional vibrational models of the water dimer

Emil Vogt, Irén Simkó, Attila G. Császár and Henrik G. Kjaergaard

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0090013

Saddle point localization of molecular wavefunctions

Georg Ch. Mellau, Alexandra A. Kyuberis, Oleg L. Polyansky, Nikolai Zobov and Robert W. Field

Sci Rep, 2016, 6
DOI: 10.1038/srep33068

Simple molecules as complex systems

Tibor Furtenbacher, Péter Árendás, Georg Mellau and Attila G. Császár

Sci Rep, 2014, 4
DOI: 10.1038/srep04654

Signatures of light-induced nonadiabaticity in the field-dressed vibronic spectrum of formaldehyde

Csaba Fábri, Gábor J. Halász, Lorenz S. Cederbaum and Ágnes Vibók

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0045069

Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications

M. Mendolicchio and V. Barone

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0252006

Predictions for methane spectra from potential energy and dipole moment surfaces: Isotopic shifts and comparative study of 13CH4 and 12CH4

Michaël Rey, Andrei V. Nikitin and Vladimir G. Tyuterev

Journal of Molecular Spectroscopy, 2013, 291, 85
DOI: 10.1016/j.jms.2013.04.003

Analysis of the Rotational–Vibrational States of the Molecular Ion H3+

Tibor Furtenbacher, Tamás Szidarovszky, Edit Mátyus, Csaba Fábri and Attila G. Császár

J. Chem. Theory Comput., 2013, 9, 5471
DOI: 10.1021/ct4004355

Modeling Anharmonic Effects in the Vibrational Spectra of High-Frequency Modes

Edwin L. Sibert

Annu. Rev. Phys. Chem., 2023, 74, 219
DOI: 10.1146/annurev-physchem-062422-021306

Unbiased Comparison between Theoretical and Experimental Molecular Structures and Properties: Toward an Accurate Reduced-Cost Evaluation of Vibrational Contributions

Marco Mendolicchio and Vincenzo Barone

J. Chem. Theory Comput., 2024, 20, 2842
DOI: 10.1021/acs.jctc.4c00023

Potential Application of Machine-Learning-Based Quantum Chemical Methods in Environmental Chemistry

Deming Xia, Jingwen Chen, Zhiqiang Fu, Tong Xu, Zhongyu Wang, Wenjia Liu, Hong-bin Xie and Willie J. G. M. Peijnenburg

Environ. Sci. Technol., 2022, 56, 2115
DOI: 10.1021/acs.est.1c05970

Survey of the high resolution infrared spectrum of methane (12CH4 and 13CH4): Partial vibrational assignment extended towards 12 000 cm−1

O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. M. Niederer and M. Quack

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4899263

Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations

Ahmad Y. Adam, Per Jensen, Andrey Yachmenev and Sergei N. Yurchenko

Journal of Molecular Spectroscopy, 2019, 362, 77
DOI: 10.1016/j.jms.2019.06.005

New Developments of a Multifrequency Virtual Spectrometer: Stereo‐Electronic, Dynamical, and Environmental Effects on Chiroptical Spectra

Vincenzo Barone, Alberto Baiardi and Julien Bloino

Chirality, 2014, 26, 588
DOI: 10.1002/chir.22325

An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates

M. Sibaev and D. L. Crittenden

The Journal of Chemical Physics, 2016, 144
DOI: 10.1063/1.4953080

On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques

A. Erba

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4896228

Perspective: Accurate ro-vibrational calculations on small molecules

Jonathan Tennyson

The Journal of Chemical Physics, 2016, 145
DOI: 10.1063/1.4962907

Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers

Ruiqin Xu, Zhongming Jiang, Qin Yang, Julien Bloino and Malgorzata Biczysko

J Comput Chem, 2024, 45, 1846
DOI: 10.1002/jcc.27377

Calculation of vibrational eigenenergies on a quantum computer: Application to the Fermi resonance in CO2

Erik Lötstedt, Kaoru Yamanouchi, Takashi Tsuchiya and Yutaka Tachikawa

Phys. Rev. A, 2021, 103
DOI: 10.1103/PhysRevA.103.062609

The PyPES library of high quality semi‐global potential energy surfaces

Marat Sibaev and Deborah L. Crittenden

J Comput Chem, 2015, 36, 2200
DOI: 10.1002/jcc.24192

Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states

Péter Árendás, Tibor Furtenbacher and Attila G. Császár

J Cheminform, 2021, 13
DOI: 10.1186/s13321-021-00534-y

Communication: Rigidity of the molecular ion ${\rm H}_5^+$H5+

Csaba Fábri, János Sarka and Attila G. Császár

The Journal of Chemical Physics, 2014, 140
DOI: 10.1063/1.4864360

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

Cristina Puzzarini, Julien Bloino, Nicola Tasinato and Vincenzo Barone

Chem. Rev., 2019, 119, 8131
DOI: 10.1021/acs.chemrev.9b00007

Full-Dimensional Potential Energy and Dipole Moment Surfaces of GeH4 Molecule and Accurate First-Principle Rotationally Resolved Intensity Predictions in the Infrared

A.V. Nikitin, M. Rey, A. Rodina, B. M. Krishna and Vl. G. Tyuterev

J. Phys. Chem. A, 2016, 120, 8983
DOI: 10.1021/acs.jpca.6b07732

Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters

E. Arias, E. Florez and J. F. Pérez–Torres

The Journal of Chemical Physics, 2017, 146
DOI: 10.1063/1.4984049

Low-lying quasibound rovibrational states of H2 16O**

Tamás Szidarovszky and Attila G. Császár

Molecular Physics, 2013, 111, 2131
DOI: 10.1080/00268976.2013.793831

The W2024 database of the water isotopologue $${{\rm{H}}}_{2}^{\,16}{\rm{O}}$$

Tibor Furtenbacher, Roland Tóbiás, Jonathan Tennyson, Robert R. Gamache and Attila G. Császár

Sci Data, 2024, 11
DOI: 10.1038/s41597-024-03847-3

A variational calculation of vibrational levels of vinyl radical

Xiao-Gang Wang and Tucker Carrington

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/5.0007225

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

Julien Bloino, Malgorzata Biczysko and Vincenzo Barone

J. Chem. Theory Comput., 2012, 8, 1015
DOI: 10.1021/ct200814m

A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

Thibault Delahaye, Andrei Nikitin, Michaël Rey, Péter G. Szalay and Vladimir G. Tyuterev

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4894419

Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)

Qin Yang, Marco Mendolicchio, Vincenzo Barone and Julien Bloino

Front. Astron. Space Sci., 2021, 8
DOI: 10.3389/fspas.2021.665232

The virtual multifrequency spectrometer: a new paradigm for spectroscopy

Vincenzo Barone

WIREs Comput Mol Sci, 2016, 6, 86
DOI: 10.1002/wcms.1238

Quantum approaches to polyatomic reaction dynamics

Gunnar Nyman and Hua-Gen Yu

International Reviews in Physical Chemistry, 2013, 32, 39
DOI: 10.1080/0144235X.2012.735863

General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups

Marco Mendolicchio, Julien Bloino and Vincenzo Barone

J. Chem. Theory Comput., 2021, 17, 4332
DOI: 10.1021/acs.jctc.1c00240

Prediction of anharmonic, condensed-phase IR spectra using a composite approach: Discrete encapsulated chloride hydrates

A. D. Dinga Wonanke and Deborah L. Crittenden

Journal of Molecular Spectroscopy, 2022, 387, 111660
DOI: 10.1016/j.jms.2022.111660

Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy

Marco Mendolicchio

Theor Chem Acc, 2023, 142
DOI: 10.1007/s00214-023-03069-7

Temperature-Dependent, Effective Structures of the 14NH3 and 14ND3 Molecules

István Szabó, Csaba Fábri, Gábor Czakó, Edit Mátyus and Attila G. Császár

J. Phys. Chem. A, 2012, 116, 4356
DOI: 10.1021/jp211802y

A QSAR-machine learning hybrid model for predicting the ecotoxicity of soil organic compounds and deriving thresholds

Yuan Liu, Ruyu Fu, Ying Xue, Mengjia Li and Xuedong Wang

Journal of Cleaner Production, 2026, 549, 147869
DOI: 10.1016/j.jclepro.2026.147869

Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

Sergey V. Krasnoshchekov, Roman S. Schutski, Norman C. Craig, Marat Sibaev and Deborah L. Crittenden

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5020295

Sextic centrifugal distortion constants: interplay of density functional and basis set for accurate yet feasible computations

Rahma Boussessi, Nicola Tasinato, Andrea Pietropolli Charmet, Paolo Stoppa and Vincenzo Barone

Molecular Physics, 2020, 118, e1734678
DOI: 10.1080/00268976.2020.1734678

FTIR spectroscopic study of thioanisole and its two halogenated derivatives

Jiaqi Xin, Jianzhi Xu, Ya-Ke Li, Jianbao Zhao, Brant E. Billinghurst, Hong Gao, Ziqiu Chen and Gao-Lei Hou

Chinese Journal of Chemical Physics, 2025, 38, 587
DOI: 10.1063/1674-0068/cjcp2505061

A general local algebraic approach for molecules with normal mode behavior: Application to FCN

E. Suárez, O. Guzmán-Juárez and R. Lemus

Computational and Theoretical Chemistry, 2025, 1244, 115069
DOI: 10.1016/j.comptc.2025.115069

Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol

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

J. Chem. Theory Comput., 2025, 21, 5208
DOI: 10.1021/acs.jctc.5c00173

Trendbericht Physikalische Chemie 2017: Atomare und molekulare Tunnelprozesse

Georg Seyfang and Martin Quack

Nachr Chem, 2018, 66, 307
DOI: 10.1002/nadc.20184064457

Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H2 Dimer

Irén Simkó, Tamás Szidarovszky and Attila G. Császár

J. Chem. Theory Comput., 2019, 15, 4156
DOI: 10.1021/acs.jctc.9b00314

Grid-Based Empirical Improvement of Molecular Potential Energy Surfaces

Tamás Szidarovszky and Attila G. Császár

J. Phys. Chem. A, 2014, 118, 6256
DOI: 10.1021/jp504348f

Multimode calculations of rovibrational energies of C2H4and C2D4

Stuart Carter, Joel M. Bowman and Nicholas C. Handy

Molecular Physics, 2012, 110, 775
DOI: 10.1080/00268976.2012.669504

The vibrational bound states of isomerising disilyne

Mark M. Law and Carlo U. Perotto

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4817533

A hybrid variational–perturbational nuclear motion algorithm

Csaba Fábri, Tibor Furtenbacher and Attila G. Császár

Molecular Physics, 2014, 112, 2462
DOI: 10.1080/00268976.2014.921341

On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity

János Sarka, Bill Poirier, Viktor Szalay and Attila G. Császár

Sci Rep, 2020, 10
DOI: 10.1038/s41598-020-60971-x

Juxtaposing the fourth order vibrational operator perturbation theory CVPT(4) and the adaptive VCI (A-VCI): Accuracy, vibrational resonances and polyads of C2H4 and C2D4

Vincent Le Bris, Sergey V. Krasnoshchekov, Egor O. Dobrolyubov, Ilya M. Efremov, Igor V. Polyakov, Olivier Coulaud and Didier Bégué

Journal of Quantitative Spectroscopy and Radiative Transfer, 2025, 346, 109586
DOI: 10.1016/j.jqsrt.2025.109586

Controlling tunneling in ammonia isotopomers

Csaba Fábri, Roberto Marquardt, Attila G. Császár and Martin Quack

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5063470

Computational molecular spectroscopy

Vincenzo Barone, Silvia Alessandrini, Malgorzata Biczysko, James R. Cheeseman, David C. Clary, Anne B. McCoy, Ryan J. DiRisio, Frank Neese, Mattia Melosso and Cristina Puzzarini

Nat Rev Methods Primers, 2021, 1
DOI: 10.1038/s43586-021-00034-1

Nuclear motion effects on the density matrix of crystals: An ab initio Monte Carlo harmonic approach

Cesare Pisani, Alessandro Erba, Matteo Ferrabone and Roberto Dovesi

The Journal of Chemical Physics, 2012, 137
DOI: 10.1063/1.4737419

Optimized coordinates in vibrational coupled cluster calculations

Bo Thomsen, Kiyoshi Yagi and Ove Christiansen

The Journal of Chemical Physics, 2014, 140
DOI: 10.1063/1.4870775

An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules

A. V. Nikitin, M. Rey and Vl. G. Tyuterev

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4913520

Description of reaction and vibrational energetics of CO2–NH3 interaction using quantum computing algorithms

Manh Tien Nguyen, Yueh-Lin Lee, Dominic Alfonso, Qing Shao and Yuhua Duan

AVS Quantum Science, 2023, 5
DOI: 10.1116/5.0137750

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
DOI: 10.1007/s41745-019-00137-5

A multimode-like scheme for selecting the centers of Gaussian basis functions when computing vibrational spectra

Sergei Manzhos, Xiaogang Wang and Tucker Carrington

Chemical Physics, 2018, 509, 139
DOI: 10.1016/j.chemphys.2017.10.006

MARVEL analysis of high-resolution rovibrational spectra of 16 O 13 C 17 O and 17 O 12 C 17 O

Malak H. I. Mansour, Aisha B. I. Al-Iter, Ala’a A. A. Azzam, Jonathan Tennyson, Tibor Furtenbacher and Attila G. Császár

Molecular Physics, 2025
DOI: 10.1080/00268976.2025.2550568

Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms

Roland Tóbiás, Irén Simkó and Attila G. Császár

J. Chem. Theory Comput., 2023, 19, 8767
DOI: 10.1021/acs.jctc.3c00914

Numerical on-the-fly implementation of the action of the kinetic energy operator on a vibrational wave function: application to methanol

André Nauts and David Lauvergnat

Molecular Physics, 2018, 116, 3701
DOI: 10.1080/00268976.2018.1473652

Modelling non-adiabatic effects in ${\rm H}_3^+$H3+: Solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces

Edit Mátyus, Tamás Szidarovszky and Attila G. Császár

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4897566

Understanding the structure of complex multidimensional wave functions. A case study of excited vibrational states of ammonia

Jan Šmydke and Attila G. Császár

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0043946

Wavepacket Dynamics of the Axially Chiral Molecule Cl–O–O–Cl under Coherent Radiative Excitation and Including Electroweak Parity Violation

Robert Prentner, Martin Quack, Jürgen Stohner and Martin Willeke

J. Phys. Chem. A, 2015, 119, 12805
DOI: 10.1021/acs.jpca.5b08958

Zero-Cost Estimation of Zero-Point Energies

Attila G. Császár and Tibor Furtenbacher

J. Phys. Chem. A, 2015, 119, 10229
DOI: 10.1021/acs.jpca.5b07156

Symmetry-based method for the derivation of the vibration–rotation kinetic energy operator and energy levels calculation of carbonyl fluoride from a new ab initio potential energy surface

Andrei V. Nikitin and Alexander E. Protasevich

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2023.2285029

Computational challenges in Astrochemistry

Malgorzata Biczysko, Julien Bloino and Cristina Puzzarini

WIREs Comput Mol Sci, 2018, 8
DOI: 10.1002/wcms.1349

A quantum-mechanical analysis of trans-acrolein vibrational spectra in the ground S0 and excited T1 and S1 electronic states

V.A. Bataev, Yu.N. Panchenko and A.V. Abramenkov

Journal of Molecular Structure, 2017, 1135, 15
DOI: 10.1016/j.molstruc.2017.01.007

A VPT2 Route to Near-Infrared Spectroscopy: The Role of Mechanical and Electrical Anharmonicity

Julien Bloino

J. Phys. Chem. A, 2015, 119, 5269
DOI: 10.1021/jp509985u

A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

Julien Bloino and Vincenzo Barone

The Journal of Chemical Physics, 2012, 136
DOI: 10.1063/1.3695210

The environmental risk of heterogeneous oxidation is unneglectable: Time-resolved assessments beyond typical intermediate investigation

Zijie Xiao, Bowen Yang, Xiaochi Feng, Kai Sheng, Hongtao Shi, Chenyi Jiang, Pengrui Jin, Yu Tao, Wanqian Guo, Bart Van der Bruggen, Qilin Li and Nanqi Ren

Water Research, 2025, 281, 123572
DOI: 10.1016/j.watres.2025.123572

Ladder operators for Morse oscillator and a perturbed vibrational problem

Sergey V. Krasnoshchekov and Xuanhao Chang

International Reviews in Physical Chemistry, 2019, 38, 63
DOI: 10.1080/0144235X.2019.1593583

Ab Initio Vibrational Spectroscopy ofcis- andtrans-Formic Acid from a Global Potential Energy Surface

David P. Tew and Wataru Mizukami

J. Phys. Chem. A, 2016, 120, 9815
DOI: 10.1021/acs.jpca.6b09952

Improved Partition Functions and Related Thermochemical Quantities for the 16O2 and H216O Molecules

Tibor Furtenbacher, Allan H. Harvey and Attila G. Császár

Journal of Physical and Chemical Reference Data, 2025, 54
DOI: 10.1063/5.0273661

On the use of reduced-density matrices for the semi-automatic assignment of vibrational states

Jan Šmydke and Attila G. Császár

Molecular Physics, 2019, 117, 1682
DOI: 10.1080/00268976.2018.1562124

An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy

Qin Yang and Julien Bloino

J. Phys. Chem. A, 2022, 126, 9276
DOI: 10.1021/acs.jpca.2c06460

Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules

Hua-Gen Yu

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4906492

A second-order multi-reference perturbation method for molecular vibrations

Wataru Mizukami and David P. Tew

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4830100

The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H216O

Tibor Furtenbacher, Roland Tóbiás, Jonathan Tennyson, Oleg L. Polyansky, Aleksandra A. Kyuberis, Roman I. Ovsyannikov, Nikolay F. Zobov and Attila G. Császár

Journal of Physical and Chemical Reference Data, 2020, 49
DOI: 10.1063/5.0030680

Practical guide to the statistical mechanics of molecular polaritons

Csaba Fábri

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2023.2272691

Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank

Sangeeth Das Kallullathil and Tucker Carrington

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0075412