Publications
Ground State Chemical Potential Of Parahydrogen Clusters Of Size N= 21–40. The Journal of Chemical Physics 2022, 156, 016101.
. Ground State Of Asymmetric Tops With Dmrg: Water In One Dimension. The Journal of Chemical Physics 2022, 156, 044116.
. Path Integral Simulations Of Confined Parahydrogen Molecules Within Clathrate Hydrates: Merging Low Temperature Dynamics With The Zero-Temperature Limit. The Journal of Chemical Physics 2022, 156, 014303.
. Reaction-Intermediate-Induced Atomic Mobility In Heterogeneous Metal Catalysts For Electrochemical Reduction Of Co 2. Physical Chemistry Chemical Physics 2022, 24, 19432–19442.
. Roesy And 13 C Nmr To Distinguish Between D-And L-Rhamnose In The Α-D-Man P-(1→ 4)-Β-Rha P-(1→ 3) Repeating Motif. Organic & Biomolecular Chemistry 2022, 20, 2964–2980.
. Ro-Translational Dynamics Of Confined Water. I. The Confined Asymmetric Rotor Model. The Journal of Chemical Physics 2022, 156, 074304.
. Three-Body Potential Energy Surface For Para-Hydrogen. The Journal of chemical physics 2022, 156, 044301.
. A Path Integral Ground State Approach For Asymmetric Top Rotors With Nuclear Spin Symmetry: Application To Water Chains. The Journal of Chemical Physics 2021, 154, 244305.
. Comparison Of The Multi-Layer Multi-Configuration Time-Dependent Hartree (Ml-Mctdh) Method And The Density Matrix Renormalization Group (Dmrg) For Ground State Properties Of Linear Rotor Chains. The Journal of Chemical Physics 2021, 154, 174106.
. On The Quantum Mechanical Potential Of Mean Force. I. A Path Integral Perspective. arXiv preprint arXiv:2101.00761 2021.
. On The Quantum Mechanical Potential Of Mean Force. Ii. Constrained Path Integral Molecular Dynamics Integrators. arXiv preprint arXiv:2101.00762 2021.
. A Path Integral Ground State Replica Trick Approach For The Computation Of Entanglement Entropy Of Dipolar Linear Rotors. The Journal of chemical physics 2020, 152, 184113.
. Targeting Superionic Conductivity By Turning On Anion Rotation At Room Temperature In Fast Ion Conductors. Matter 2020, 2, 1667–1684.
. Vibrational Raman Shifts Of Spin Isomer Combinations Of Hydrogen Dimers And Isotopologues. The Journal of Physical Chemistry A 2020, 124, 6877–6888.
. New Insights Into The Role Of Hydrogen Bonding In Furanoside Binding To Protein. The Journal of Physical Chemistry B 2020, 124, 1919–1927.
. . Coupled Cation–Anion Dynamics Enhances Cation Mobility In Room-Temperature Superionic Solid-State Electrolytes. Journal of the American Chemical Society 2019, 141, 19360–19372.
. Deterministic And Quasi-Random Sampling Of Optimized Gaussian Mixture Distributions For Vibronic Monte Carlo. arXiv preprint arXiv:1912.11594 2019.
. Equation Of State And First Principles Prediction Of The Vibrational Matrix Shift Of Solid Parahydrogen. The Journal of chemical physics 2019, 151, 244501.
. Suppression Of Parahydrogen Superfluidity In A Doped Nanoscale Bose Fluid Mixture. Physical review letters 2019, 123, 093001.
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