Search Results - "Mandelshtam, Vladimir A."

Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy by Brown, Sandra E, Götz, Andreas W, Cheng, Xiaolu, Steele, Ryan P, Mandelshtam, Vladimir A, Paesani, Francesco

“…Characterizing structural and phase transformations of water at the molecular level is key to understanding a variety of multiphase processes ranging from ice…”
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Quantum Melting and Isotope Effects from Diffusion Monte Carlo Studies of p‑H2 Clusters by Mallory, Joel D, Mandelshtam, Vladimir A

“…We present a rigorous characterization of the ground state structures of p-H2 clusters and their isotopologues using diffusion Monte Carlo combined with the…”
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Low-temperature structural transitions: circumventing the broken-ergodicity problem by Sharapov, Vladimir A, Meluzzi, Dario, Mandelshtam, Vladimir A

“…We consider systems undergoing very-low-temperature solid-solid transitions, exhibiting the well-known "broken-ergodicity" problem that is often so severe that…”
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Single-Molecule Imaging of Platinum Ligand Exchange Reaction Reveals Reactivity Distribution by Esfandiari, N. Melody, Wang, Yong, Bass, Jonathan Y, Cornell, Trevor P, Otte, Douglas A. L, Cheng, Ming H, Hemminger, John C, McIntire, Theresa M, Mandelshtam, Vladimir A, Blum, Suzanne A

“…Single-molecule fluorescence microscopy provided information about the real-time distribution of chemical reactivity on silicon oxide supports at the…”
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Structural transformations and melting in neon clusters: quantum versus classical mechanics by Frantsuzov, Pavel A, Meluzzi, Dario, Mandelshtam, Vladimir A

“…The extraordinary complexity of Lennard-Jones (LJ) clusters, which exhibit numerous structures and "phases" when their size or temperature is varied, presents…”
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Molecular Spectra Calculations Using an Optimized Quasi-Regular Gaussian Basis and the Collocation Method by Flynn, Shane W, Mandelshtam, Vladimir A

“…We revisit the collocation method of Manzhos and Carrington [ J. Chem. Phys., 2016, 145, 224110] in which a distributed localized (e.g., Gaussian) basis is…”
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The Loss of Size Sensitivity in para-Hydrogen Clusters Due to the Strong Quantum Delocalization by Kohno, Bridgett H, Mandelshtam, Vladimir A

“…para-Hydrogen (pH2) N clusters have been the focus of numerous computational studies. Originally motivated by the possibility of observing superfluidity, these…”
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Comment on "Benchmarking compressed sensing, super-resolution, and filter diagonalization" (Int. J. Quantum Chem. 2016, 116, 1097) by Mandelshtam, Vladimir A.

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Nuclear Quantum Effects and Thermodynamic Properties for Small (H2O)1–21X– Clusters (X– = F–, Cl–, Br–, I–) by Mallory, Joel D, Mandelshtam, Vladimir A

“…We carried out accurate diffusion Monte Carlo (DMC) studies for small (H2O) N X– clusters (N = 1–5; X– = F–, Cl–, Br–, I–) and their D2O isotopologues. We…”
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Quantum Melting and Isotope Effects from Diffusion Monte Carlo Studies of p-H 2 Clusters by Mallory, Joel D, Mandelshtam, Vladimir A

“…We present a rigorous characterization of the ground state structures of p-H clusters and their isotopologues using diffusion Monte Carlo combined with the…”
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Nuclear Quantum Effects and Thermodynamic Properties for Small (H 2 O) 1-21 X - Clusters (X - = F - , Cl - , Br - , I - ) by Mallory, Joel D, Mandelshtam, Vladimir A

“…We carried out accurate diffusion Monte Carlo (DMC) studies for small (H O) X clusters ( N = 1-5; X = F , Cl , Br , I ) and their D O isotopologues. We found…”
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Assessing the Performance of the Diffusion Monte Carlo Method As Applied to the Water Monomer, Dimer, and Hexamer by Mallory, Joel D, Brown, Sandra E, Mandelshtam, Vladimir A

“…The diffusion Monte Carlo (DMC) method is applied to the water monomer, dimer, and hexamer using q-TIP4P/F, one of the most simple empirical water models with…”
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Comment on “New Generalization of Supersymmetric Quantum Mechanics to Arbitrary Dimensionality or Number of Distinguishable Particles” by Mandelshtam, Vladimir A

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Progress on the two-dimensional filter diagonalization method. An efficient doubling scheme for two-dimensional constant-time NMR by Chen, Jianhan, De Angelis, Anna A., Mandelshtam, Vladimir A., Shaka, A.J.

“…An efficient way to treat two-dimensional (2D) constant-time (CT) NMR data using the filter diagonalization method (FDM) is presented. In this scheme a pair of…”
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Correction to “Comment on ‘New Generalization of Supersymmetric Quantum Mechanics to Arbitrary Dimensionality or Number of Distinguishable Particles’” by Mandelshtam, Vladimir A

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Solid−Solid Structural Transformations in Lennard-Jones Clusters:  Accurate Simulations versus the Harmonic Superposition Approximation by Sharapov, Vladimir A., Mandelshtam, Vladimir A.

“…We consider systems undergoing very-low-temperature solid−solid transitions associated with minima of similar energy but different symmetry, and separated by a…”
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Effects of Quantum Delocalization on Structural Changes in Lennard-Jones Clusters by Deckman, Jason, Mandelshtam, Vladimir A

“…The ground states of Lennard-Jones clusters (LJ n ) for sizes up to n = 147 are estimated as a function of the de Boer quantum delocalization length, Λ, using…”
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Filter diagonalization method for processing PFG NMR data by Martini, Beau R., Mandelshtam, Vladimir A., Morris, Gareth A., Colbourne, Adam A., Nilsson, Mathias

“…[Display omitted] •The Filter Diagonalization Method (FDM) is used to process PFG NMR data.•FDM is a multivariate approach, which is numerically fast and user…”
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RRT: The Regularized Resolvent Transform for High-Resolution Spectral Estimation by Chen, Jianhan, Shaka, A.J, Mandelshtam, Vladimir A

“…A new numerical expression, called the regularized resolvent transform (RRT), is presented. RRT is a direct transformation of the truncated time-domain data…”
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On projection-reconstruction NMR by Ridge, Clark D, Mandelshtam, Vladimir A

“…Three most simple Projection-Reconstruction algorithms, namely, the Lowest-Value, Additive Back-Projection and Hybrid Back-Projection/Lowest-Value algorithms,…”
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