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1. Substrate Induced van der Waals Force Effects on the Stability of Violet Phosphorus

Author

Sarabpreet Singh, Mahdi Ghafariasl, Hsin‐Yu Ko, Sampath Gamage, Robert A. DiStasio Jr., Michael Snure, and Yohannes Abate

Subjects
degradation, hydrophilicity, infrared imaging, van der Waals interactions, violet phosphorus, Physics, QC1-999, Technology
Abstract

Abstract Since the first isolation of graphene, the importance of van der Waals (vdW) interactions has become increasingly recognized in the burgeoning field of layered materials. In this work, infrared nanoimaging techniques and theoretical modeling are used to unravel the critical role played by interfacial vdW interactions in governing the stability of violet phosphorus (VP)—a recently rediscovered wide bandgap p‐type semiconductor—when exfoliated on different substrates. It is demonstrated that vdW interactions with the underlying substrate can have a profound influence on the stability of exfoliated VP flakes and investigate how these interactions are affected by flake thickness, substrate properties (e.g., substrate hydrophilicity, surface roughness), and the exfoliation process. These findings highlight the key role played by interfacial vdW interactions in governing the stability and physical properties of layered materials, and can be used to guide substrate selection in the preparation and study of this important class of materials.

Published
2024
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2. Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics†

Author

Roberto Car, Marcos F. Calegari Andrade, Hsin-Yu Ko, Annabella Selloni, and Linfeng Zhang

Subjects
Molecular adsorption, Molecular dynamics, Chemistry, Materials science, Chemical physics, Ab initio, Photocatalysis, Surface modification, General Chemistry, Science, technology and society, Dissociative adsorption, Dissociation (chemistry)
Abstract

TiO2 is a widely used photocatalyst in science and technology and its interface with water is important in fields ranging from geochemistry to biomedicine. Yet, it is still unclear whether water adsorbs in molecular or dissociated form on TiO2 even for the case of well-defined crystalline surfaces. To address this issue, we simulated the TiO2–water interface using molecular dynamics with an ab initio-based deep neural network potential. Our simulations show a dynamical equilibrium of molecular and dissociative adsorption of water on TiO2. Water dissociates through a solvent-assisted concerted proton transfer to form a pair of short-lived hydroxyl groups on the TiO2 surface. Molecular adsorption of water is ΔF = 8.0 ± 0.9 kJ mol−1 lower in free energy than the dissociative adsorption, giving rise to a 5.6 ± 0.5% equilibrium water dissociation fraction at room temperature. Due to the relevance of surface hydroxyl groups to the surface chemistry of TiO2, our model might be key to understanding phenomena ranging from surface functionalization to photocatalytic mechanisms., TiO2 is a widely used photocatalyst in science and technology and its interface with water is important in fields ranging from geochemistry to biomedicine.

Published
2020

3. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles

Author

Hsin-Yu Ko, Robert A. DiStasio, and Biswajit Santra

Subjects
Physics, Condensed Matter - Materials Science, Statistical Mechanics (cond-mat.stat-mech), Computational complexity theory, Cauchy stress tensor, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Computational Physics (physics.comp-ph), Computer Science Applications, Condensed Matter::Materials Science, Quantum ESPRESSO, Lattice (order), Linear scale, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Laplacian matrix, Scaling, Physics - Computational Physics, Condensed Matter - Statistical Mechanics
Abstract

In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that exploits the inherent sparsity in the real-space evaluation of the EXX interaction in finite-gap systems. This was accompanied by a detailed description of exx, a massively parallel hybrid MPI/OpenMP implementation of this approach in Quantum ESPRESSO that enables linear-scaling hybrid DFT based AIMD in the NVE/NVT ensembles of condensed-phase systems containing 500--1000 atoms (in fixed orthorhombic cells) with a wall time cost comparable to semi-local DFT. In this work, we extend exx to enable hybrid DFT based AIMD of large-scale condensed-phase systems with general and fluctuating cells in the NpH/NpT ensembles. Our theoretical extension includes an analytical derivation of the EXX contribution to the stress tensor for systems in general cells with a computational complexity that scales linearly with system size. The corresponding algorithmic extensions to exx include optimized routines that: (i) handle static/fluctuating cells with non-orthogonal lattice symmetries, (ii) solve Poisson's equation in general cells via an automated selection of the auxiliary grid directions in the Natan-Kronik representation of the discrete Laplacian operator, and (iii) evaluate the EXX contribution to the stress tensor. We also critically assess the computational performance of the extended exx module across several different HPC architectures via case studies on ice Ih, II, and III as well as ambient liquid water. We find that the extended exx can evaluate the EXX contribution to the stress tensor with negligible cost (< 1%) and remains highly scalable, thereby bringing us another step closer to routinely performing hybrid DFT based AIMD for large-scale condensed-phase systems across a wide range of thermodynamic conditions., 30 pages and 5 figures

Published
2020

5. Hydrogen dynamics in supercritical water probed by neutron scattering and computer simulations

Author

Giovanni Romanelli, Roberto Senesi, Roberto Car, Marcos F. Calegari Andrade, Carla Andreani, A. Parmentier, Alexander I. Kolesnikov, and Hsin-Yu Ko

Subjects
Materials science, Hydrogen, Hydrogen bond, Intermolecular force, Settore FIS/07, chemistry.chemical_element, 02 engineering and technology, Neutron scattering, 021001 nanoscience & nanotechnology, 01 natural sciences, Molecular physics, Supercritical fluid, Inelastic neutron scattering, Molecular dynamics, chemistry, Phase (matter), 0103 physical sciences, General Materials Science, Physical and Theoretical Chemistry, 010306 general physics, 0210 nano-technology
Abstract

In this work, an investigation of supercritical water is presented combining inelastic and deep inelastic neutron scattering experiments and molecular dynamics simulations based on a machine-learned potential of ab initio quality. The local hydrogen dynamics is investigated at 250 bar and in the temperature range of 553-823 K, covering the evolution from subcritical liquid to supercritical gas-like water. The evolution of libration, bending, and stretching motions in the vibrational density of states is studied, analyzing the spectral features by a mode decomposition. Moreover, the hydrogen nuclear momentum distribution is measured, and its anisotropy is probed experimentally. It is shown that hydrogen bonds survive up to the higher temperatures investigated, and we discuss our results in the framework of the coupling between intramolecular modes and intermolecular librations. Results show that the local potential affecting hydrogen becomes less anisotropic within the molecular plane in the supercritical phase, and we attribute this result to the presence of more distorted hydrogen bonds.

Published
2020

6. Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble

Author

Xifan Wu, Mohan Chen, Zhaoru Sun, Pratikkumar Dhuvad, Biswajit Santra, Lixin Zheng, and Hsin-Yu Ko

Subjects
Band gap, General Physics and Astronomy, FOS: Physical sciences, Condensed Matter - Soft Condensed Matter, 01 natural sciences, Molecular physics, symbols.namesake, Physics - Chemical Physics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Physical and Theoretical Chemistry, Diffusion (business), 010306 general physics, Dispersion (water waves), Physics, Canonical ensemble, Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, 010304 chemical physics, Hydrogen bond, Materials Science (cond-mat.mtrl-sci), Computational Physics (physics.comp-ph), Dipole, Density of states, symbols, Soft Condensed Matter (cond-mat.soft), van der Waals force, Physics - Computational Physics
Abstract

We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.

Published
2018

7. Advanced capabilities for materials modelling with Quantum ESPRESSO

Author

Martin Schlipf, Mitsuaki Kawamura, Emine Kucukbenli, M. Marsili, Matteo Cococcioni, Matteo Calandra, Xifan Wu, Huy-Viet Nguyen, Feliciano Giustino, Oliviero Andreussi, Guido Fratesi, Iurii Timrov, Paolo Giannozzi, Alexander Smogunov, Carlo Cavazzoni, Thomas Brumme, Tommaso Gorni, Nicola Marzari, Lorenzo Paulatto, Roberto Car, Giorgia Fugallo, Junteng Jia, Dario Rocca, Ngoc Linh Nguyen, Nicola Colonna, A. Dal Corso, Ivan Carnimeo, Anton Kokalj, Stefano Baroni, Alberto Otero-de-la-Roza, Uwe Gerstmann, Ari P. Seitsonen, Timo Thonhauser, M. Buongiorno Nardelli, Ralph Gebauer, Riccardo Sabatini, Samuel Poncé, Pietro Delugas, Oana Bunau, Francesco Mauri, Hsin-Yu Ko, Michele Lazzeri, Nathalie Vast, Andrea Ferretti, Robert A. DiStasio, Biswajit Santra, S. de Gironcoli, Paolo Umari, Andrea Floris, Davide Ceresoli, Università degli Studi di Udine - University of Udine [Italie], Ecole Polytechnique Fédérale de Lausanne (EPFL), Universität Leipzig [Leipzig], Institut de minéralogie et de physique des milieux condensés (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-IPG PARIS-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), University of North Texas (UNT), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Muséum national d'Histoire naturelle (MNHN)-Centre National de la Recherche Scientifique (CNRS), Princeton Environmental Institute [Princeton University] (PEI), Princeton University, CINECA [Bologna], CNR, ISTM, Ist Sci & Tecnol Mol, I-20133 Milan, Italy, SISSA MathLab [Trieste], CNR-IOM DEMOCRITOS, Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies (SISSA / ISAS), Cornell University [New York], Centro S3, Istituto Nanoscienze [Modena] (CNR NANO), Computational Physics Group, School of Mathematics and Physics, University of Lincoln, ., Computational Physics Group, School of Mathematics and Physics, University of Lincoln, Dipartimento di Fisica (Milano), Università degli Studi di Milano [Milano] (UNIMI), ETSF, Palaiseau, France, affiliation inconnue, Abdus Salam International Centre for Theoretical Physics [Trieste] (ICTP), University of Paderborn, Department of Materials, University of Oxford [Oxford], Department of Advanced Materials Science, University of Tokyo, Kashiwa, Chiba 277-8561, Japan., Department of Physical and Organic Chemistry, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia, INAF - Osservatorio Astronomico di Padova (OAPD), Istituto Nazionale di Astrofisica (INAF), Dipartimento di Fisica [Roma], Università degli Studi di Roma Tor Vergata [Roma], Department of Chemistry [Okanagan] (UBC Chemistry), University of British Columbia (UBC), Department of Materials, Oxford, University of Oxford [Oxford]-University of Oxford [Oxford], Université de Lorraine (UL), Orionis Biosciences, Department of Materials, University of Oxford, Institut für Chemie [Zürich], Universität Zürich [Zürich] = University of Zurich (UZH), Groupe Modélisation et Théorie (GMT), Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Service de physique de l'état condensé (SPEC - UMR3680), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), ÉcolePolytechniqueFédérale de Lausanne (EPFL), School of Architecture, Civil and Environmental, Wake Forest School of Medicine [Winston-Salem], Wake Forest Baptist Medical Center, Laboratoire des Solides Irradiés (LSI), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), Department of Physics, Temple University, Philadelphia, USA (TEMPLE UNIVERSITY), Department of Physics, Temple University [Philadelphia], Pennsylvania Commonwealth System of Higher Education (PCSHE)-Pennsylvania Commonwealth System of Higher Education (PCSHE)-Temple University [Philadelphia], Pennsylvania Commonwealth System of Higher Education (PCSHE)-Pennsylvania Commonwealth System of Higher Education (PCSHE), Institute of Geophysics (Vietnamese Academy of Science and Technology ), European Project: 676598,H2020,H2020-EINFRA-2015-1,MaX(2015), European Project: 676531,H2020,H2020-EINFRA-2015-1,E-CAM(2015), Universität Leipzig, Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Diderot - Paris 7 (UPD7)-Institut de Physique du Globe de Paris (IPG Paris)-Centre National de la Recherche Scientifique (CNRS), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Milano = University of Milan (UNIMI), University of Oxford, University of Oxford-University of Oxford, Service de physique de l'état condensé (SPEC - UMR3680), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS)

Subjects
density-functional perturbation theory, density-functional theory, frst-principles simulations, many-body perturbation theory, Materials Science (all), Condensed Matter Physics, Interoperability, 02 engineering and technology, molecular-dynamics simulation, DFT, 01 natural sciences, functional-perturbation theory, F321 Solid state Physics, F342 Quantum Mechanics, Software, augmented-wave, General Materials Science, Density-functional theory, first-principles simulations, generalized gradient approximation, localized wannier functions, inhomogeneous electron-gas, ab-initio calculation, method, tight-binding bands, greens function, atomic environment, Quantum, [PHYS]Physics [physics], Condensed Matter - Materials Science, Suite, rst-principles simulations, 021001 nanoscience & nanotechnology, Variety (cybernetics), Computer engineering, Density-Functional Perturbation Theory, Density-Functional Theory, First-principles simulations, Many-body Perturbation Theory, F320 Chemical Physics, 0210 nano-technology, Materials science, F300 Physics, FOS: Physical sciences, Settore FIS/03 - Fisica della Materia, 0103 physical sciences, F200 Materials Science, 010306 general physics, business.industry, Materials Science (cond-mat.mtrl-sci), Quantum ESPRESSO, Modular programming, F100 Chemistry, F343 Computational Physics, Perturbation theory (quantum mechanics), business
Abstract

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software., Comment: Psi-k highlight September 2017: psi-k.net/dowlnload/highlights/Highlight_137.pdf; J. Phys.: Condens. Matter, accepted

Published
2017
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8. Ab initio theory and modeling of water

Author

Hsin-Yu Ko, Annabella Selloni, Mohan Chen, John P. Perdew, Richard C. Remsing, Marcos F. Calegari Andrade, Xifan Wu, Michael L. Klein, Biswajit Santra, Zhaoru Sun, and Roberto Car

Subjects
Ab initio theory, Ab initio, FOS: Physical sciences, Ice Ih, Condensed Matter - Soft Condensed Matter, 01 natural sciences, symbols.namesake, Molecular dynamics, Computational chemistry, Physics - Chemical Physics, 0103 physical sciences, 010306 general physics, Physics::Atmospheric and Oceanic Physics, Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Multidisciplinary, 010304 chemical physics, Hydrogen bond, Chemistry, Materials Science (cond-mat.mtrl-sci), Computational Physics (physics.comp-ph), Covalent bond, Chemical physics, Physical Sciences, symbols, Soft Condensed Matter (cond-mat.soft), Density functional theory, van der Waals force, Physics - Computational Physics
Abstract

Significance Water is vital to our everyday life, but its structure at a molecular level is still not fully understood from either experiment or theory. The latter is hampered by our inability to construct a purely predictive, first principles model. The difficulty in modeling water lies in capturing the delicate interplay among the many strong and weak forces that govern its behavior and phase diagram. Herein, molecular simulations with a recently proposed nonempirical quantum mechanical approach (the SCAN density functional) yield an excellent description of the structural, electronic, and dynamic properties of liquid water. SCAN (strongly constrained and appropriately normed)-based approaches, which describe diverse types of bonds in materials on an equal, accurate footing, will likely enable efficient and reliable modeling of aqueous phase chemistry.

Published
2017

9. Report on the sixth blind test of organic crystal structure prediction methods

Author

Elia Schneider, Harald Oberhofer, Bouke P. van Eijck, Dennis M. Elking, Rafał Podeszwa, David P. McMahon, Angeles Pulido, Christina-Anna Gatsiou, Daniël T. de Jong, Constantinos C. Pantelides, D. W. M. Hofmann, Luca Iuzzolino, Artem R. Oganov, Chris J. Pickard, Marta B. Ferraro, Jan Gerit Brandenburg, Farren Curtis, Karsten Reuter, René de Gelder, Johannes Hoja, Yanchao Wang, Sharmarke Mohamed, Rona E. Watson, Graeme M. Day, Alston J. Misquitta, Wojciech Jankiewicz, Saswata Bhattacharya, Roberto Car, Richard I. Cooper, Murray G. Read, Marcus A. Neumann, Alexander Dzyabchenko, Katherine Cosburn, Álvaro Vázquez-Mayagoitia, Luca M. Ghiringhelli, Stefan Grimme, Alexandre Tkatchenko, Jian Lv, Jack Yang, Francesca Vacarro, Patrick McCabe, Herma M. Cuppen, L. N. Kuleshova, Joost A. van den Ende, Julio C. Facelli, Yanming Ma, Claire S. Adjiman, Krzysztof Szalewicz, Renu Chadha, Gilles A. de Wijs, Sarah L. Price, Frank J. J. Leusen, Mark E. Tuckerman, Noa Marom, Niek J. J. de Klerk, Manolis Vasileiadis, Richard J. Needs, Shigeaki Obata, Gabriel Ignacio Pagola, J.E. Campbell, Anthony M. Reilly, A. Daniel Boese, Qiang Zhu, Hsin-Yu Ko, Robert A. DiStasio, Rita Bylsma, Leslie Vogt, Hugo Meekes, Xiayue Li, Artëm E. Masunov, Colin R. Groom, John Kendrick, David H. Case, Pawanpreet Singh, Thomas S. Gee, Louise S. Price, Rebecca K. Hylton, Gregory P. Shields, Jason C. Cole, Michael P. Metz, Christoph Schober, Bartomeu Monserrat, Christopher R. Taylor, Hitoshi Goto, Isaac J. Sugden, Jonas Nyman, Peter J. Bygrave, Rui Guo, Albert M. Lund, Laszlo Fusti-Molnar, Sanjaya Lohani, Anita M. Orendt, Monserrat Sanchez, Bartomeu [0000-0002-4233-4071], Needs, Richard [0000-0002-5497-9440], Pickard, Christopher [0000-0002-9684-5432], and Apollo - University of Cambridge Repository

Subjects
Ciencias Físicas, 02 engineering and technology, Solid State Chemistry, 010402 general chemistry, LATTICE ENERGIES, 01 natural sciences, crystal structure prediction, polymorphism, Analytical Chemistry, purl.org/becyt/ford/1 [https], lattice energies, Prediction methods, Materials Chemistry, Chloride salt, Cambridge Structural Database, Theoretical Chemistry, GeneralLiterature_REFERENCE(e.g.,dictionaries,encyclopedias,glossaries), Electronic Structure of Materials, Complement (set theory), Structure (mathematical logic), Chemistry, Metals and Alloys, Organic crystal, purl.org/becyt/ford/1.3 [https], 021001 nanoscience & nanotechnology, Atomic and Molecular Physics, and Optics, CRYSTAL STRUCTURE PREDICTION, POLYMORPHISM, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, Crystal structure prediction, Astronomía, Range (mathematics), Ranking, CAMBRIDGE STRUCTURAL DATABASE, 0210 nano-technology, Algorithm, CIENCIAS NATURALES Y EXACTAS
Abstract

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices´ for performing CSP calculations. All of the targets, apart from a single potentially disordered Z?? = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms. Fil: Reilly, Anthony M.. Cambridge Crystallographic Data Centre; Fil: Cooper, Richard I.. Chemistry Research Laboratory; Fil: Adjiman, Claire S.. Imperial College London; Reino Unido Fil: Bhattacharya, Saswata. Fritz Haber Institute Of The Max Planck Society; Fil: Boese, A. Daniel. Karl-franzens-universitat Graz; Austria Fil: Brandenburg, Jan Gerit. Colegio Universitario de Londres; Reino Unido. Universitat Bonn; Alemania Fil: Bygrave, Peter J.. University of Southampton; Reino Unido Fil: Bylsma, Rita. Radboud Universiteit Nijmegen; Países Bajos Fil: Campbell, Josh E.. University of Southampton; Reino Unido Fil: Car, Roberto. University of Princeton; Estados Unidos Fil: Case, David H.. University of Southampton; Reino Unido Fil: Chadha, Renu. University Institute Of Pharmaceutical Sciences India; India Fil: Cole, Jason C.. Cambridge Crystallographic Data Centre; Fil: Cosburn, Katherine. University of Tulane; Estados Unidos. University of Toronto; Canadá Fil: Cuppen, Herma M.. Radboud Universiteit Nijmegen; Países Bajos Fil: Curtis, Farren. University of Tulane; Estados Unidos. University of Carnegie Mellon; Estados Unidos Fil: Day, Graeme M.. University of Southampton; Reino Unido Fil: DiStasio, Robert A.. University of Princeton; Estados Unidos. Cornell University; Estados Unidos Fil: Dzyabchenko, Alexander. Karpov Institute Of Physical Chemistry; Fil: Van Eijck, Bouke P.. University of Utrecht; Países Bajos. Utrecht University; Países Bajos Fil: Elking, Dennis M.. Openeye Scientific Software, Inc; Fil: Van Den Ende, Joost A.. Radboud Universiteit Nijmegen; Países Bajos Fil: Facelli, Julio C.. University of Utah; Estados Unidos Fil: Ferraro, Marta B.. Universidad de Buenos Aires; Argentina Fil: Fusti-Molnar, Laszlo. Openeye Scientific Software, Inc; Fil: Gatsiou, Christina-Anna. Imperial College London; Reino Unido Fil: Gee, Thomas S.. University of Southampton; Reino Unido Fil: De Gelder, René. Radboud Universiteit Nijmegen; Países Bajos Fil: Ghiringhelli, Luca M.. Fritz Haber Institute Of The Max Planck Society; Fil: Goto, Hitoshi. Toyohashi University Of Technology; Fil: Grimme, Stefan. Universitat Bonn; Alemania Fil: Guo, Rui. Colegio Universitario de Londres; Reino Unido Fil: Hofmann, Detlef W. M.. Flexcryst; . Polaris; Fil: Hoja, Johannes. Fritz Haber Institute Of The Max Planck Society; Fil: Hylton, Rebecca K.. Colegio Universitario de Londres; Reino Unido Fil: Iuzzolino, Luca. Colegio Universitario de Londres; Reino Unido Fil: Jankiewicz, Wojciech. University Of Silesia In Katowice; Fil: De Jong, Daniël T.. Radboud Universiteit Nijmegen; Países Bajos Fil: Kendrick, John. University Of Bradford; Fil: De Klerk, Niek J. J.. Radboud Universiteit Nijmegen; Países Bajos Fil: Ko, Hsin-Yu. University of Princeton; Estados Unidos Fil: Kuleshova, Liudmila N.. Flexcryst; Fil: Li, Xiayue. University of Tulane; Estados Unidos. Argonne National Laboratory; Estados Unidos Fil: Lohani, Sanjaya. University of Tulane; Estados Unidos Fil: Leusen, Frank J. J.. University Of Bradford; Fil: Lund, Albert M.. University of Utah; Estados Unidos. Openeye Scientific Software, Inc; Fil: Lv, Jian. Jilin University; China Fil: Ma, Yanming. Jilin University; China Fil: Marom, Noa. University of Carnegie Mellon; Estados Unidos. University of Tulane; Estados Unidos Fil: Masunov, Artëm E.. University Of Central Florida; . National Research Nuclear University Mephi; Fil: McCabe, Patrick. Cambridge Crystallographic Data Centre; Fil: McMahon, David P.. University of Southampton; Reino Unido Fil: Meekes, Hugo. Radboud Universiteit Nijmegen; Países Bajos Fil: Metz, Michael P.. University Of Delaware; Fil: Misquitta, Alston J.. Queen Mary, University Of London; Fil: Mohamed, Sharmarke. Khalifa University Of Science And Technology; Fil: Monserrat, Bartomeu. Rutgers, The State University Of New Jersey; . University of Cambridge; Estados Unidos Fil: Needs, Richard J.. University of Cambridge; Estados Unidos Fil: Neumann, Marcus A.. No especifica; Fil: Nyman, Jonas. University of Southampton; Reino Unido Fil: Obata, Shigeaki. Toyohashi University Of Technology; Fil: Oberhofer, Harald. Universitat Technical Zu Munich; Alemania Fil: Oganov, Artem R.. Northwestern Polytechnical University; China. Skolkovo Institute Of Science And Technology; . Moscow Institute Of Physics And Technology; . Stony Brook University; Fil: Orendt, Anita M.. University of Utah; Estados Unidos Fil: Pagola, Gabriel Ignacio. Universidad de Buenos Aires; Argentina Fil: Pantelides, Constantinos C.. Imperial College London; Reino Unido Fil: Pickard, Chris J.. University of Cambridge; Estados Unidos. Colegio Universitario de Londres; Reino Unido Fil: Podeszwa, Rafal. University Of Silesia In Katowice; Fil: Price, Louise S.. Colegio Universitario de Londres; Reino Unido Fil: Price, Sarah L.. Colegio Universitario de Londres; Reino Unido Fil: Pulido, Angeles. University of Southampton; Reino Unido Fil: Read, Murray G.. Cambridge Crystallographic Data Centre; Fil: Reuter, Karsten. Universitat Technical Zu Munich; Alemania Fil: Schneider, Elia. University of New York; Estados Unidos Fil: Schober, Christoph. Universitat Technical Zu Munich; Alemania Fil: Shields, Gregory P.. Cambridge Crystallographic Data Centre; Fil: Singh, Pawanpreet. University Institute Of Pharmaceutical Sciences India; India Fil: Sugden, Isaac J.. Imperial College London; Reino Unido Fil: Szalewicz, Krzysztof. University Of Delaware; Fil: Taylor, Christopher R.. University of Southampton; Reino Unido Fil: Tkatchenko, Alexandre. University Of Luxembourg; . Fritz Haber Institute Of The Max Planck Society; Fil: Tuckerman, Mark E.. University of New York; Estados Unidos. New York University Shanghai; China. Courant Institute Of Mathematical Sciences; Fil: Vacarro, Francesca. University of Tulane; Estados Unidos. Loyola University New Orleans; Fil: Vasileiadis, Manolis. Imperial College London; Reino Unido Fil: Vazquez-Mayagoitia, Alvaro. Argonne National Laboratory; Estados Unidos Fil: Vogt, Leslie. University of New York; Estados Unidos Fil: Wang, Yanchao. Jilin University; China Fil: Watson, Rona E.. Colegio Universitario de Londres; Reino Unido Fil: De Wijs, Gilles A.. Radboud Universiteit Nijmegen; Países Bajos Fil: Yang, Jack. University of Southampton; Reino Unido Fil: Zhu, Qiang. Stony Brook University; Fil: Groom, Colin R.. Cambridge Crystallographic Data Centre

Published
2016

10. Molecular Split-Ring Resonators Based on Metal String Complexes

Author

Hsin-Yu Ko, Bih-Yaw Jin, Shie-Ming Peng, Qing Ai, and Yao Shen

Subjects
Permittivity, Condensed Matter - Materials Science, Quantum Physics, Denticity, Materials science, Condensed Matter - Mesoscale and Nanoscale Physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Annulene, Extended metal atom chains, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Split-ring resonator, Metal, Crystallography, General Energy, visual_art, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Monolayer, visual_art.visual_art_medium, Molecule, Physical and Theoretical Chemistry, Quantum Physics (quant-ph), Optics (physics.optics), Physics - Optics
Abstract

Metal string complexes or extended metal atom chains (EMACs) belong to a family of molecules that consist of a linear chain of directly bonded metal atoms embraced helically by four multidentate organic ligands. These four organic ligands are usually made up of repeating pyridyl units, single-nitrogen-substituted heterocyclic annulenes, bridged by independent amido groups. Here, in this paper, we show that these heterocyclic annulenes are actually nanoscale molecular split-ring resonators (SRRs) that can exhibit simultaneous negative electric permittivity and magnetic permeability in the UV-Vis region. Moreover, a monolayer of self-assembled EMACs is a periodic array of molecular SRRs which can be considered as a negative refractive index material. In the molecular scale, where the quantum-size effect is significant, we apply the tight-binding method to obtain the frequency-dependent permittivity and permeability of these molecular SRRs with their tensorial properties carefully considered., 8 pages, 8 figures

Published
2014

11. Ab initio theory and modeling of water.

Author

Chen, Mohan, Hsin-Yu Ko, Remsing, Richard C., Calegari Andrade, Marcos F., Santra, Biswajit, Sun, Zhaoru, Selloni, Annabella, Car, Roberto, Klein, Michael L., Perdew, John P., and Xifan Wu

Subjects
*AQUATIC microbiology, *COVALENT bonds, *IONIC bonds, *HYDROGEN bonding, *HYDROPHILIC compounds
Abstract

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice Ih at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner. [ABSTRACT FROM AUTHOR]

Published
2017
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