hittin my mood swings so irregular, call me anharmonic oscillator
December 5, 2023 at 2:49 AM
hittin my mood swings so irregular, call me anharmonic oscillator
#compchem Good read: pyVPT2: Interoperable software for anharmonic vibrational frequency calculations #compchemsky doi.org/10.1063/5.02...
pyVPT2: Interoperable software for anharmonic vibrational frequency calculations
We present pyVPT2, a program to perform second-order vibrational perturbation theory (VPT2) computations to obtain anharmonic vibrational frequencies. This prog
doi.org
January 21, 2025 at 11:21 AM
#compchem Good read: pyVPT2: Interoperable software for anharmonic vibrational frequency calculations #compchemsky doi.org/10.1063/5.02...
Spectrally Selective Charging of an Interacting Quantum Battery via an Anharmonic Mediator
https://arxiv.org/pdf/2609.39393
Sujay Mondal, Anumita Mukhopadhyay, Siddhartha Dutta, Abhijit Bandyopadhyay.
https://arxiv.org/pdf/2609.39393
Sujay Mondal, Anumita Mukhopadhyay, Siddhartha Dutta, Abhijit Bandyopadhyay.
https://arxiv.org/abs/2609.39393
arXiv abstract link
arxiv.org
October 1, 2026 at 7:32 AM
Spectrally Selective Charging of an Interacting Quantum Battery via an Anharmonic Mediator
https://arxiv.org/pdf/2609.39393
Sujay Mondal, Anumita Mukhopadhyay, Siddhartha Dutta, Abhijit Bandyopadhyay.
https://arxiv.org/pdf/2609.39393
Sujay Mondal, Anumita Mukhopadhyay, Siddhartha Dutta, Abhijit Bandyopadhyay.
🚀 Happy of sharing a new article of the COST Action CA21101 "COSY" about a protocol to calculate infrared spectra of surface-supported metal clusters.
www.tandfonline.com/eprint/ACRXA...
www.tandfonline.com/eprint/ACRXA...
Cluster–support and anharmonic effects in the infrared spectra of Cu5–coronene
Reliable computational protocols capable of predicting infrared (IR) spectra of atomically precise monodisperse metal clusters (AMCs), while explicitly accounting for anharmonic effects, are crucia...
www.tandfonline.com
November 29, 2025 at 10:41 AM
🚀 Happy of sharing a new article of the COST Action CA21101 "COSY" about a protocol to calculate infrared spectra of surface-supported metal clusters.
www.tandfonline.com/eprint/ACRXA...
www.tandfonline.com/eprint/ACRXA...
Sujay Mondal, Anumita Mukhopadhyay, Siddhartha Dutta, Abhijit Bandyopadhyay: Spectrally Selective Charging of an Interacting Quantum Battery via an Anharmonic Mediator https://arxiv.org/abs/2609.39393 https://arxiv.org/pdf/2609.39393 https://arxiv.org/html/2609.39393
October 1, 2026 at 7:00 AM
Sujay Mondal, Anumita Mukhopadhyay, Siddhartha Dutta, Abhijit Bandyopadhyay: Spectrally Selective Charging of an Interacting Quantum Battery via an Anharmonic Mediator https://arxiv.org/abs/2609.39393 https://arxiv.org/pdf/2609.39393 https://arxiv.org/html/2609.39393
Computing Anharmonic Infrared Spectra of Polycyclic Aromatic Hydrocarbons Using Machine-Learning Molecular Dynamics
astrobiology.com/2025/03/comp... #astrobiology #astrochemistry #astronomy #LPSC2025
astrobiology.com/2025/03/comp... #astrobiology #astrochemistry #astronomy #LPSC2025
Computing Anharmonic Infrared Spectra of Polycyclic Aromatic Hydrocarbons Using Machine-Learning Molecular Dynamics - Astrobiology
Polycyclic aromatic hydrocarbons (PAHs) are key contributors to interstellar aromatic infrared (IR) bands.
astrobiology.com
March 14, 2025 at 5:49 PM
Computing Anharmonic Infrared Spectra of Polycyclic Aromatic Hydrocarbons Using Machine-Learning Molecular Dynamics
astrobiology.com/2025/03/comp... #astrobiology #astrochemistry #astronomy #LPSC2025
astrobiology.com/2025/03/comp... #astrobiology #astrochemistry #astronomy #LPSC2025
I’m delighted to share our latest paper, just published in ACS Omega, entitled “First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper” (with first author Alex Ievins and our collaborator @marcosacchi.bsky.social) #ChemSky #CompChemSky
First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper
Molecular vibrations within a hydrogen-bonded network are expected to be significantly anharmonic and hence poorly described by conventional normal-mode analysis. Moreover, the rather flat potential energy landscapes experienced in such cases imply sampling of several local-energy minima, casting further doubt upon the standard methodology. Both difficulties may be overcome through first-principles molecular dynamics, used here to obtain vibrational spectra and thermal ellipsoids for glycinate adsorbed on copper. Vibrational anisotropy and signatures of hydrogen bonding are highlighted and discussed.
pubs.acs.org
February 14, 2025 at 11:09 AM
I’m delighted to share our latest paper, just published in ACS Omega, entitled “First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper” (with first author Alex Ievins and our collaborator @marcosacchi.bsky.social) #ChemSky #CompChemSky
First-Principles Thermodynamics of Al$_{10}$V: An Analytical Treatment of Localized Anharmonic Modes https://arxiv.org/abs/2506.15814
June 23, 2025 at 7:24 AM
First-Principles Thermodynamics of Al$_{10}$V: An Analytical Treatment of Localized Anharmonic Modes https://arxiv.org/abs/2506.15814
Keanu Reeves changes his resonant frequency as he gets more excited in JOHNNY ANHARMONIC
Keanu Reeves doesn't have much to say in JOHNNY LACONIC
Keanu Reeves plays a genius medical researcher who finds a cure for the plague in JOHNNY BUBONIC
August 15, 2024 at 7:37 PM
Keanu Reeves changes his resonant frequency as he gets more excited in JOHNNY ANHARMONIC
Happy to share this amazing work from Dilara @univie.ac.at, together with Dwyne Miller‘s group @utoronto.ca, just out at @angewandtechemie.bsky.social
🔥🔥🔥🔥🔥
#SHARC 🦈 SCO dynamics with #RASSCF in a Fe(III) open-shell complex & transient spectroscopy
🧪⌨️💡
onlinelibrary.wiley.com/doi/10.1002/...
🔥🔥🔥🔥🔥
#SHARC 🦈 SCO dynamics with #RASSCF in a Fe(III) open-shell complex & transient spectroscopy
🧪⌨️💡
onlinelibrary.wiley.com/doi/10.1002/...
Elucidating the Transition Kernel and Anharmonic Coupling in the Spin‐crossover Process of a [FeIII(qsal)2] CH3OSO3 Complex
Ultrafast broadband transient absorption spectroscopy and multireference excited-state nonadiabatic calculations in an open-shell Fe(III) complex unveil the rich electronic and vibrational dynamics d...
onlinelibrary.wiley.com
April 2, 2026 at 8:37 AM
Happy to share this amazing work from Dilara @univie.ac.at, together with Dwyne Miller‘s group @utoronto.ca, just out at @angewandtechemie.bsky.social
🔥🔥🔥🔥🔥
#SHARC 🦈 SCO dynamics with #RASSCF in a Fe(III) open-shell complex & transient spectroscopy
🧪⌨️💡
onlinelibrary.wiley.com/doi/10.1002/...
🔥🔥🔥🔥🔥
#SHARC 🦈 SCO dynamics with #RASSCF in a Fe(III) open-shell complex & transient spectroscopy
🧪⌨️💡
onlinelibrary.wiley.com/doi/10.1002/...
#labnews
Luigi Ranalli has defended his thesis on anharmonic phonons. Congratulations Luigi!
@univie.ac.at
@univie-physik.bsky.social
Thanks to the head of the committee @letigonzalez.bsky.social and to external examiners Ion Errea and Samuel Ponce'
Luigi Ranalli has defended his thesis on anharmonic phonons. Congratulations Luigi!
@univie.ac.at
@univie-physik.bsky.social
Thanks to the head of the committee @letigonzalez.bsky.social and to external examiners Ion Errea and Samuel Ponce'
June 12, 2025 at 9:20 PM
#labnews
Luigi Ranalli has defended his thesis on anharmonic phonons. Congratulations Luigi!
@univie.ac.at
@univie-physik.bsky.social
Thanks to the head of the committee @letigonzalez.bsky.social and to external examiners Ion Errea and Samuel Ponce'
Luigi Ranalli has defended his thesis on anharmonic phonons. Congratulations Luigi!
@univie.ac.at
@univie-physik.bsky.social
Thanks to the head of the committee @letigonzalez.bsky.social and to external examiners Ion Errea and Samuel Ponce'
Anharmonic Infrared Emission Of Cyano-Substituted Polycyclic Aromatic Hydrocarbon Molecules: Cyanonaphthalenes As A Case Study
astrobiology.com/2026/07/24/a... #astrobiology #astrochemistry
astrobiology.com/2026/07/24/a... #astrobiology #astrochemistry
Anharmonic Infrared Emission Of Cyano-Substituted Polycyclic Aromatic Hydrocarbon Molecules: Cyanonaphthalenes As A Case Study
Recent detections of cyano-substituted polycyclic aromatic hydrocarbons highlight them as key tracers of nitrogen heterocycles in the interstellar medium.
astrobiology.com
July 24, 2026 at 6:31 PM
Anharmonic Infrared Emission Of Cyano-Substituted Polycyclic Aromatic Hydrocarbon Molecules: Cyanonaphthalenes As A Case Study
astrobiology.com/2026/07/24/a... #astrobiology #astrochemistry
astrobiology.com/2026/07/24/a... #astrobiology #astrochemistry
Battle of the CH Motions: aliphatic vs. Aromatic Contributions to Astronomical PAH Emission and Exploration of the Aliphatic, Aromatic, and Ethynyl CH Stretches astrobiology.com/2024/11/batt... #astrobiology #astrochemistry #astronomy
Battle of the CH Motions: aliphatic vs. Aromatic Contributions to Astronomical PAH Emission and Exploration of the Aliphatic, Aromatic, and Ethynyl CH Stretches - Astrobiology
Strong anharmonic coupling between vibrational states in polycyclic aromatic hydrocarbons
astrobiology.com
November 19, 2024 at 4:44 PM
Battle of the CH Motions: aliphatic vs. Aromatic Contributions to Astronomical PAH Emission and Exploration of the Aliphatic, Aromatic, and Ethynyl CH Stretches astrobiology.com/2024/11/batt... #astrobiology #astrochemistry #astronomy
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
https://arxiv.org/pdf/2410.10379
Davide Mitoli, Maria Petrov, Jefferson Maul, William B. Stoll, Michael T. Ruggiero, Alessandro Erba
https://arxiv.org/pdf/2410.10379
Davide Mitoli, Maria Petrov, Jefferson Maul, William B. Stoll, Michael T. Ruggiero, Alessandro Erba
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
arXiv abstract link
arxiv.org
October 16, 2024 at 7:43 AM
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
https://arxiv.org/pdf/2410.10379
Davide Mitoli, Maria Petrov, Jefferson Maul, William B. Stoll, Michael T. Ruggiero, Alessandro Erba
https://arxiv.org/pdf/2410.10379
Davide Mitoli, Maria Petrov, Jefferson Maul, William B. Stoll, Michael T. Ruggiero, Alessandro Erba
📢Want to learn how to calculate thermal conductivities in solids with FHI-vibes? Then watch our new 5-min video on the importance of anharmonic contributions in CuI:
youtu.be/9mfFt_ZWjqM
Thanks to work by
@flokno.bsky.social , @carbogno.bsky.social , Tom Purcell, and Shuo Zhao 🎉🎉
youtu.be/9mfFt_ZWjqM
Thanks to work by
@flokno.bsky.social , @carbogno.bsky.social , Tom Purcell, and Shuo Zhao 🎉🎉
FHI-aims Online Tutorials: Thermal transport with FHI-vibes
YouTube video by MS1P e.V.
youtu.be
December 13, 2024 at 2:02 PM
📢Want to learn how to calculate thermal conductivities in solids with FHI-vibes? Then watch our new 5-min video on the importance of anharmonic contributions in CuI:
youtu.be/9mfFt_ZWjqM
Thanks to work by
@flokno.bsky.social , @carbogno.bsky.social , Tom Purcell, and Shuo Zhao 🎉🎉
youtu.be/9mfFt_ZWjqM
Thanks to work by
@flokno.bsky.social , @carbogno.bsky.social , Tom Purcell, and Shuo Zhao 🎉🎉
Alavi et al. found that the universal ANI-1ccx potential struggles with anharmonic vibrational frequencies due to CELU activation. They introduce ANI-1ccx-gelu, delivering near-DFT accuracy and adaptable fine-tuning, advancing machine learning for vibrational predictions pubs.acs.org/doi/full/10....
January 4, 2025 at 4:48 PM
Alavi et al. found that the universal ANI-1ccx potential struggles with anharmonic vibrational frequencies due to CELU activation. They introduce ANI-1ccx-gelu, delivering near-DFT accuracy and adaptable fine-tuning, advancing machine learning for vibrational predictions pubs.acs.org/doi/full/10....
Chuffed to end the week with the acceptance of a paper on "First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper" for ACS Omega. First author is my ex-student Alex Ievins, and this is a collaboration with @marcosacchi.bsky.social. More details in due course.
January 31, 2025 at 4:41 PM
Chuffed to end the week with the acceptance of a paper on "First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper" for ACS Omega. First author is my ex-student Alex Ievins, and this is a collaboration with @marcosacchi.bsky.social. More details in due course.
Researchers developed a more efficient quantum-simulation toolkit for oscillator–qubit hardware that uses generalized Jacobi–Anger expansions and quantum signal processing to model realistic anharmonic molecular vibrations, reducing circuit depth.
arxiv.org/abs/2609.40078
arxiv.org/abs/2609.40078
Oscillator-Qubit Primitives for a Molecular Quantum Dynamics Simulator
Molecular quantum dynamics simulations that treat both electrons and nuclei quantum mechanically are crucial for predicting chemical reactions. With classical computation, a full wave-function represe...
arxiv.org
October 1, 2026 at 1:20 PM
Researchers developed a more efficient quantum-simulation toolkit for oscillator–qubit hardware that uses generalized Jacobi–Anger expansions and quantum signal processing to model realistic anharmonic molecular vibrations, reducing circuit depth.
arxiv.org/abs/2609.40078
arxiv.org/abs/2609.40078
🧪This week's inside front cover features A theoretical study of the anharmonic effect on the important combustion reaction mechanism of NH3/PODE1 mixed fuels, by Li Yao and co. Read it here: doi.org/10.1039/D5NJ...
January 20, 2026 at 1:38 PM
🧪This week's inside front cover features A theoretical study of the anharmonic effect on the important combustion reaction mechanism of NH3/PODE1 mixed fuels, by Li Yao and co. Read it here: doi.org/10.1039/D5NJ...
Definitely anharmonic! The equations look way cooler on a chalk board.
March 13, 2025 at 12:59 AM
Definitely anharmonic! The equations look way cooler on a chalk board.
Matthias Heyden focuses on anharmonic low-frequency vibrations, which play a critical role in #molecular behavior but are often overlooked in harmonic models. His talk will show how sub-picosecond data can reveal key insights — and how data #streaming via #MDAnalysis makes it possible.
July 18, 2025 at 2:39 PM
Matthias Heyden focuses on anharmonic low-frequency vibrations, which play a critical role in #molecular behavior but are often overlooked in harmonic models. His talk will show how sub-picosecond data can reveal key insights — and how data #streaming via #MDAnalysis makes it possible.
Our last work with the Göttingen team is online in @chemicalscience.rsc.org! We explored the use of NEO-DFT for the computational simulation of anharmonic OH vibrational shifts, achieving surprisingly nice results at rather low computational cost 🥳
@hasecke.bsky.social
pubs.rsc.org/en/content/a...
@hasecke.bsky.social
pubs.rsc.org/en/content/a...
Accurate vibrational hydrogen-bond shift predictions with multicomponent DFT
In this work we explore the use of multicomponent methods for the computational simulation of anharmonic OH vibrational shifts. Multicomponent methodologies have become popular over the last years, bu...
pubs.rsc.org
May 20, 2025 at 4:37 PM
Our last work with the Göttingen team is online in @chemicalscience.rsc.org! We explored the use of NEO-DFT for the computational simulation of anharmonic OH vibrational shifts, achieving surprisingly nice results at rather low computational cost 🥳
@hasecke.bsky.social
pubs.rsc.org/en/content/a...
@hasecke.bsky.social
pubs.rsc.org/en/content/a...
doi.org/10.1016/j.co... Led by us Đorđe Dangić, we find RbPH3 is a superconductor with Tc~100 K at ambient pressure. It’s thermodynamically stable at 30GPa and remains dynamically stable at ambient pressure due to ionic quantum anharmonic effects. Freely avaialble atComputational Materials Today
Redirecting
doi.org
November 4, 2025 at 7:20 PM
doi.org/10.1016/j.co... Led by us Đorđe Dangić, we find RbPH3 is a superconductor with Tc~100 K at ambient pressure. It’s thermodynamically stable at 30GPa and remains dynamically stable at ambient pressure due to ionic quantum anharmonic effects. Freely avaialble atComputational Materials Today