Search Results - "Wilkins, David M"

Transferable Machine-Learning Model of the Electron Density by Grisafi, Andrea, Fabrizio, Alberto, Meyer, Benjamin, Wilkins, David M, Corminboeuf, Clemence, Ceriotti, Michele

“…The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires…”
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Is Unified Understanding of Vibrational Coupling of Water Possible? Hyper-Raman Measurement and Machine Learning Spectra by Inoue, Kazuki, Litman, Yair, Wilkins, David M., Nagata, Yuki, Okuno, Masanari

“…The impact of the vibrational coupling of the OH stretch mode on the spectra differs significantly between IR and Raman spectra of water. Unified understanding…”
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Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics by Wilkins, David M, Manolopoulos, David E, Pipolo, Silvio, Laage, Damien, Hynes, James T

“…We combine classical and ring polymer molecular dynamics simulations with the molecular jump model to provide a molecular description of the nuclear quantum…”
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Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water by Chen, Yixing, Okur, Halil I, Gomopoulos, Nikolaos, Macias-Romero, Carlos, Cremer, Paul S, Petersen, Poul B, Tocci, Gabriele, Wilkins, David M, Liang, Chungwen, Ceriotti, Michele, Roke, Sylvie

“…Electrolytes interact with water in many ways: changing dipole orientation, inducing charge transfer, and distorting the hydrogen-bond network in the bulk and…”
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Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems by Grisafi, Andrea, Wilkins, David M, Csányi, Gábor, Ceriotti, Michele

“…Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for…”
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Gaussian Process Regression for Materials and Molecules by Deringer, Volker L, Bartók, Albert P, Bernstein, Noam, Wilkins, David M, Ceriotti, Michele, Csányi, Gábor

“…We provide an introduction to Gaussian process regression (GPR) machine-learning methods in computational materials science and chemistry. The focus of the…”
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Accurate molecular polarizabilities with coupled cluster theory and machine learning by Wilkins, David M., Grisafi, Andrea, Yang, Yang, Lao, Ka Un, DiStasio, Robert A., Ceriottia, Michele

“…The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity…”
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Why Quantum Coherence Is Not Important in the Fenna–Matthews–Olsen Complex by Wilkins, David M, Dattani, Nikesh S

“…We develop and present an improvement to the conventional technique for solving the Hierarchical Equations of Motion (HEOM), which can reduce the memory cost…”
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Fully First-Principles Surface Spectroscopy with Machine Learning by Litman, Yair, Lan, Jinggang, Nagata, Yuki, Wilkins, David M.

“…Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially due to the continuous development…”
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Efficient Quantum Vibrational Spectroscopy of Water with High-Order Path Integrals: From Bulk to Interfaces by Shepherd, Sam, Lan, Jinggang, Wilkins, David M, Kapil, Venkat

“…Vibrational spectroscopy is key in probing the interplay between the structure and dynamics of aqueous systems. To map different regions of experimental…”
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Learning Electronic Polarizations in Aqueous Systems by Jana, Arnab, Shepherd, Sam, Litman, Yair, Wilkins, David M.

“…The polarization of periodically repeating systems is a discontinuous function of the atomic positions, a fact which seems at first to stymie attempts at their…”
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Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects by Flór, Mischa, Wilkins, David M, de la Puente, Miguel, Laage, Damien, Cassone, Giuseppe, Hassanali, Ali, Roke, Sylvie

“…The molecular structure of water is dynamic, with intermolecular (H)-bond interactions being modified by both electronic charge transfer and nuclear quantum…”
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The Molecular Mechanism of Nanodroplet Stability by Zdrali, Evangelia, Chen, Yixing, Okur, Halil I, Wilkins, David M, Roke, Sylvie

“…Mixtures of nano- and microscopic oil droplets in water have recently been rediscovered as miniature reaction vessels in microfluidic environments and are…”
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Competing Nuclear Quantum Effects and Hydrogen-Bond Jumps in Hydrated Kaolinite by Kurapothula, Pawan K. J., Shepherd, Sam, Wilkins, David M.

“…Recent work has shown that the dynamics of hydrogen bonds in pure clays are affected by nuclear quantum fluctuations, with different effects for the hydrogen…”
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Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids by Tocci, Gabriele, Liang, Chungwen, Wilkins, David M, Roke, Sylvie, Ceriotti, Michele

“…Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the…”
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Nuclear quantum effects in water exchange around lithium and fluoride ions by Wilkins, David M, Manolopoulos, David E, Dang, Liem X

“…We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange…”
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Charge Gradients around Dendritic Voids Cause Nanoscale Inhomogeneities in Liquid Water by Schönfeldová, Tereza, Dupertuis, Nathan, Chen, Yixing, Ansari, Narjes, Poli, Emiliano, Wilkins, David M., Hassanali, Ali, Roke, Sylvie

“…Water is the matrix of life and serves as a solvent for numerous physical and chemical processes. The origins of the nature of inhomogeneities that exist in…”
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Correction to “Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids” by Tocci, Gabriele, Liang, Chungwen, Wilkins, David M, Roke, Sylvie, Ceriotti, Michele

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Exploring how caregivers for people living with dementia use strategies to overcome work system constraints by Weiler, Dustin T., Lingg, Aloysius J., Wilkins, David M., Militello, Laura, Werner, Nicole E.

“…Informal caregivers for persons living with dementia (PLWD) require interventions that incorporate caregiving context. We used the Patient Work System model to…”
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Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces by Luo, Zhi, Murello, Anna, Wilkins, David M., Kovacik, Filip, Kohlbrecher, Joachim, Radulescu, Aurel, Okur, Halil I., Ong, Quy K., Roke, Sylvie, Ceriotti, Michele, Stellacci, Francesco

“…The interface between water and folded proteins is very complex. Proteins have “patchy” solvent-accessible areas composed of domains of varying hydrophobicity…”
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