Results for “Container System” — Page 24

DOE OSTI2023

A quantitative assessment of (bacterio)chlorophyll assignments in the cryo-EM structure of the Chloracidobacterium thermophilum reaction center

Chlorophylls and bacteriochlorophylls are the primary pigments used by photosynthetic organisms for light-harvesting, energy transfer, and electron transfer. Many molecular structures of (bacterio)chlorophyll-containing protein complexes are available, some of which contain mixtures of different (bacterio)chlorophyll types. Differentiating these, which sometimes are structurally similar, is challenging but is required for leveraging structural data to gain functional insight. The reaction center complex from Chloroacidobacterium thermophilum has a hybrid (bacterio)chlorophyll antenna system containing both chlorophyll a and bacteriochlorophyll a molecules. The recent availability of its cryogenic electron microscopy (cryo-EM) structure provides an opportunity for a quantitative analysis of their identities, and chemical environments. Here, we describe a theoretical basis for differentiating chlorophyll a and bacteriochlorophyll a in a cryo-EM map, and apply the approach to the experimental cryo-EM maps of the (bacterio)chlorophyll sites of the chloroacidobacterial reaction center. The comparison reveals that at ~2.2-Å resolution, chlorophyll a and bacteriochlorophyll a are easily distinguishable, but the orientation of the bacteriochlorophyll a acetyl moiety is not; however, the latter can confidently be assigned by identifying a hydrogen bond donor from the protein environment. Furthermore, this study reveals the opportunities and challenges in assigning (bacterio)chlorophyll types in structural biology, the accuracy of which is vital for downstream investigations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Simulating fermions with a digital quantum computer

Quantum computers are expected to become a powerful tool for studying physical quantum systems. Consequently, a number of quantum algorithms to determine the physical properties of such systems have been developed. Although qubit-based quantum computers are naturally suited to the study of spin-1/2 systems, systems containing other degrees of freedom must first be encoded into qubits. Transformations to and from fermionic degrees of freedom have long been an important tool in physics and chemistry, which is now finding another application in the simulation of fermionic systems on quantum computers based on qubits. In this work, we discuss methods for encoding fermionic degrees of freedom into qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1996

Nonlinear Bubble Interactions in Acoustic Pressure Fields

The systems consisting of a two-phase mixture, as clouds of bubbles or drops, have shown many common features in their responses to different external force fields. One of particular interest is the effect of an unsteady pressure field applied to these systems, case in which the coupling of the vibrations induced in two neighboring components (two drops or two bubbles) may result in an interaction force between them. This behavior was explained by Bjerknes by postulating that every body that is moving in an accelerating fluid is subjected to a 'kinetic buoyancy' equal with the product of the acceleration of the fluid multiplied by the mass of the fluid displaced by the body. The external sound wave applied to a system of drops/bubbles triggers secondary sound waves from each component of the system. These secondary pressure fields integrated over the surface of the neighboring drop/bubble may result in a force additional to the effect of the primary sound wave on each component of the system. In certain conditions, the magnitude of these secondary forces may result in significant changes in the dynamics of each component, thus in the behavior of the entire system. In a system containing bubbles, the sound wave radiated by one bubble at the location of a neighboring one is dominated by the volume oscillation mode and its effects can be important for a large range of frequencies. The interaction forces in a system consisting of drops are much smaller than those consisting of bubbles. Therefore, as a first step towards the understanding of the drop-drop interaction subject to external pressure fluctuations, it is more convenient to study the bubble interactions. This paper presents experimental results and theoretical predictions concerning the interaction and the motion of two levitated air bubbles in water in the presence of an acoustic field at high frequencies (22-23 KHz).

Barbat, Tiberiu↗

NASA NTRS2002

Novel High Efficient Organic Photovoltaic Materials: Final Summary of Research

The objectives and goals of this project were to investigate and develop high efficient, lightweight, and cost effective materials for potential photovoltaic applications, such as solar energy conversion or photo detector devices. Specifically, as described in the original project proposal, the target material to be developed was a block copolymer system containing an electron donating (or p-type) conjugated polymer block coupled to an electron withdrawing (or n-type) conjugated polymer block through a non-conjugated bridge unit. Due to several special requirements of the targeted block copolymer systems, such as electron donating and withdrawing substituents, conjugated block structures, processing requirement, stability requirement, size controllability, phase separation and self ordering requirement, etc., many traditional or commonly used block copolymer synthetic schemes are not suitable for this system. Therefore, the investigation and development of applicable and effective synthetic protocols became the most critical and challenging part of this project. During the entire project period, and despite the lack of a proposed synthetic polymer postdoctoral research associate due to severe shortage of qualified personnel in the field, several important accomplishments were achieved in this project and are briefly listed and elaborated. A more detailed research and experimental data is listed in the Appendix.

Sun, Sam↗

NASA NTRS1978

Firefighting Module

NASA and the U.S. Coast Guard are working jointly to develop a helicopter transportable firefighting module that can shave precious minutes in combating shipboard or harbor fires. The program was undertaken in 1975, after a series of disastrous fires on oil tankers indicated a need for a lightweight, self-contained system that could be moved quickly to the scene of a fire. A prototype module was delivered to the Coast Guard last year and service testing is under way. The compact module weighs little more than a ton but it contains everything needed to fight a fire. The key component is a high output pump, which delivers up to 2,000 gallons of sea water a minute; the pump can be brought up to maximum output in only one minute after turning on the power source, a small Allison gas turbine engine. The module also contains hose, a foam nozzle and a spray nozzle, three sets of protective clothing for firefighters, and fuel for three hours operation. Designed to be assembled without special tools, the module can be set up for operation in less than 20 minutes.

Source record↗

DOE OSTI2020

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks

Abstract Previous efforts to understand structure‐function relationships in high ionic conductivity materials for solid state batteries have predominantly relied on density functional theory (DFT‐) based ab initio molecular dynamics (MD). Such simulations, however, are computationally demanding and cannot be reasonably applied to large systems containing more than a hundred atoms. Here, an artificial neural network (ANN) is trained to accelerate the calculation of high accuracy atomic forces and energies used during such MD simulations. After carefully training a robust ANN for four and five element systems, nearly identical lithium ion diffusivities are obtained for Li 10 GeP 2 S 12 (LGPS) when benchmarking the ANN‐MD results with DFT‐MD. Applying the ANN‐MD approach, the effect of chlorine doping on the lithium diffusivity is calculated in an LGPS‐like structure and it is found that a dopant concentration of 1.3% maximizes ionic conductivity. The optimal concentration balances the competing consequences of effective atomic radii and dielectric constants on lithium diffusion and agrees with the experimental composition. Performing simulations at the resolution necessary to model experimentally relevant and optimal concentrations would be infeasible with traditional DFT‐MD. Systems that require a large number of simulated atoms can be studied more efficiently while maintaining high accuracy with the proposed ANN‐MD framework.

Rao, Karun K.↗

DOE OSTI2019

Understanding the Photocatalytic Properties of Pt/CeO x /TiO 2 : Structural Effects on Electronic and Optical Properties

Ceria-titania interfaces play a crucial role in different chemical processes but are especially promising for the photocatalytic splitting of water using light in the visible wavelength region when Pt is added to the system. Yet, the complexity of this hierarchical structure hampers the study of the origin of its outstanding properties. In this article, the structural, electronic and optoelectronic properties of CeO 2 /TiO 2 systems containing 1D, 2D, and 3D particles of ceria are analyzed by means of density functional calculations. Adsorption sites and vacancy effects have been studied to model Pt adsorption. Density of states calculations and absorption spectra simulations explain the behavior of these systems. Conclusively, these models are used for the screening of other metals that can be combined with this heterostructure to possibly find more efficient water splitting photocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Thermodynamic models in cosmochemical systems.

Generalized computer methods are developed for inferring details of the formation of cosmochemical systems. Compositions of ideal gas mixtures existing in equilibrium with multicomponent solid and liquid phases are calculated. A comparison of computed results with experimental data is made for the ternary system MgO-FeO-SiO2. While the ideal-solution approximation is shown to be inaccurate in dealing with the silicate melts, the stable phases and compositions can be accurately calculated in a system where there are only solids and gas. A model system containing the elements H, O, Si, Mg, S, C, Cl, and F is investigated over a range of compositions involving the gas and ten solid phases, to show the power of the technique in dealing with complex gas-solid equilibria. Systems close to cosmic composition are next considered, both with and without iron.

Griffiths, P. R.↗

NASA NTRS2019

Expected Occurrence Rates and Types of Planets Possible in the Alpha Centauri AB System

Alpha Centauri AB system contains the closest Sun-like stars to the Sun, by a large margin (factor of 2.4). Thus, they are important targets for the search of Earth-like planets. A critical question is whether such planets can exist in the system, and what their expected occurrence rate is. This paper surveys the current knowledge of occurrence rates, limits from nondetections, constraints from observations, and dynamical stability simulations, in order to answer this question.

Belikov, Ruslan↗

NASA NTRSDate not supplied

Evolution of Hardware and Philosophy of Emergency Response Actions on the International Space Station and Future Spacecrafts

Human spaceflight is dangerous for numerous reasons. This ranges from the dynamic environment of launching on a rocket, flying in space among the thousands and thousands pieces of space debris, to the hazards of re-entry & landing, as well as being surrounded by vehicle systems containing hazardous materials or gasses. In-flight emergencies fall into four categories: Rapid Depressurization, Fire, Toxic Spill, and Medical emergency. This paper will address the first three, which fall under the responsibility of the Environmental Control and Life Support (ECLS) Systems flight control and engineering teams. It will review the evolution of the International Space Station’s emergency response philosophy, procedures, training, and equipment changes over the years. The International Space Station (ISS) emergency equipment has evolved over the last two decades of operations in many ways, but in some it has remained the same. The core actions the flight crew takes to ensure team safety, personal safety, vehicle safety, and equipment safety has not changed. However, the equipment and capabilities provided to them have. From early days of minimal capability when the ISS consisted of a few modules, to today’s 30,000 ft^3 vehicle with over a dozen isolatable segments. From use of positive pressure O2 masks, to the development of respirators. From a lack of procedures for a deadly ammonia leak scenario to a memorized response utilizing numerous atmosphere measurement systems. This paper will review all these various areas that fall under the umbrella of “on-board emergencies”. In addition, the comparison to the planned emergency operations on the Orion vehicle will be reviewed. The Orion vehicle differs from the ISS in that it has no isolatable volume, being approximately 2% the size of ISS, as well as not having a quick return to earth capability.

Barry Tobias↗

NASA NTRSDate not supplied

Evolution of Hardware and Philosophy of Emergency Response Actions on the International Space Station and Future Spacecrafts

Human spaceflight is dangerous for numerous reasons. This ranges from the dynamic environment of launching on a rocket, flying in space among the thousands and thousands pieces of space debris, to the hazards of re-entry & landing, as well as being surrounded by vehicle systems containing hazardous materials or gasses. In-flight emergencies fall into four categories: Rapid Depressurization, Fire, Toxic Spill, and Medical emergency. This paper will address the first three, which fall under the responsibility of the Environmental Control and Life Support (ECLS) Systems flight control and engineering teams. It will review the evolution of the International Space Station’s emergency response philosophy, procedures, training, and equipment changes over the years. The ISS emergency equipment has evolved over the last two decades of operations in many ways, but in some it has remained the same. The core actions the flight crew takes to ensure team safety, personal safety, vehicle safety, and equipment safety has not changed. However, the equipment and capabilities provided to them have. From early days of minimal capability when the ISS consisted of a few modules, to today’s 30,000 ft^3 vehicle with over a dozen isolatable segments. From use of Russian gas masks to positive pressure O2 masks, to the development of respirators. From a lack of procedures for a deadly ammonia leak scenario to a memorized response utilizing numerous atmosphere measurement systems. This paper will review all these various areas that fall under the umbrella of “on-board emergencies”. In addition, the comparison to the planned emergency operations on the Orion vehicle will be reviewed. The Orion vehicle differs from the ISS in that it has no isolatable volume, being approximately 2% the size of ISS, as well as not having a quick return to earth capability.

Emergency↗

DOE OSTI1993

Nuclear Safety [Vol. 34, No. 1, January-March 1993]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 An Integrated Regional Approach To Risk Management of Industrial Systems, S. Chakraborty and R. Stratton; 9 Annual Technical Meeting of the NRC Cooperative Severe Accident Research Program, E. G. Silver; ACCIDENT ANALYSIS: 13 Deterministic Severe Accident Criteria as Severe Accident Design Criteria and Policy for the New Production Reactor-Heavy Water Reactor, P. T. Rhoads; 20 Proposed Deterministic Severe Accident Criteria for the Heavy Water Reactor-New Production Reactor Containment, K. D. Bergeron, S. E. Slezak, and C. E. Leach; 33 Quasi-Static Core Liquid Level Depression and Long-Term Core Uncovery During a PWR LOCA, Y. Kukita, R. R. Schultz, H. Nakamura, and J. Katayama; 49 LIRA: An Advanced Containment System to Minimize the Accidental Radioactivity Releases, A. Turricchia; 63 Errata to “A Review of Hydrogen Production During Melt/Water Interaction in LWRs,” Vol. 33, No. 4; CONTROL AND INSTRUMENTATION: 64 The Nuplex 80+™ Advanced Control Complex from ABB Combustion Engineering, F. Ridolfo, D. Harmon, and K. Scarola; DESIGN FEATURES: 76 A Scheme for Passive Isolation of the Containment of a Reactor, A. K. Ghosh, V. V. Raj, and K. Kakodkar; 84 Utility Requirements for Safety in the Passive Advanced Light-Water Reactor, T. U. Marston, W. H. Layman, and G. Bockhold, Jr.; WASTE AND SPENT FUEL MANAGEMENT: 91 Activities Related to Waste and Spent Fuel Management, Compiled by M. D. Muhlheim and E. G. Silver; OPERATING EXPERIENCES: 103 Testing Deficiencies in Auxiliary Systems Feedwater Systems, J. D. Kueck; 110 Reactor Shutdown Experience, Compiled by J. W. Cletcher; 113 Selected Safety-Related Events, Compiled by G. A. Murphy; 115 Operating U.S. Power Reactors, Compiled by M. D. Muhlheim and E. G. Silver; RECENT DEVELOPMENTS: 133 General Administrative Activities, Compiled by M. D. Muhlheim and E. G. Silver; 145 Reports, Standards, and Safety Guides, D. S. Queener; 150 Proposed Rule Changes as of Sept. 30, 1992; ANNOUNCEMENTS: 75 Harvard Short Course on Risk: Science, Assessment, and Management; 102 International Conference on Reactor Physics and Reactor Computations; 102 The Fourth International Conference on Nuclear Waste Reprocessing and Waste Management [RECOD ’94]; 132 International Symposium on the Radiological Exposure of the Population of the European Community from Radioactivity in the Mediterranean Sea [MARINA-MED]; 162 International High-Level Radioactive Waste Conference ‘Technology Integration—Above and Below”; 154 The Authors; 158 Indexes to Nuclear Safety, Volume 33.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI1993

Nuclear Safety [Vol. 34, No. 1, January-March 1993]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 An Integrated Regional Approach To Risk Management of Industrial Systems, S. Chakraborty and R. Stratton; 9 Annual Technical Meeting of the NRC Cooperative Severe Accident Research Program, E. G. Silver; ACCIDENT ANALYSIS: 13 Deterministic Severe Accident Criteria as Severe Accident Design Criteria and Policy for the New Production Reactor-Heavy Water Reactor, P. T. Rhoads; 20 Proposed Deterministic Severe Accident Criteria for the Heavy Water Reactor-New Production Reactor Containment, K. D. Bergeron, S. E. Slezak, and C. E. Leach; 33 Quasi-Static Core Liquid Level Depression and Long-Term Core Uncovery During a PWR LOCA, Y. Kukita, R. R. Schultz, H. Nakamura, and J. Katayama; 49 LIRA: An Advanced Containment System to Minimize the Accidental Radioactivity Releases, A. Turricchia; 63 Errata to “A Review of Hydrogen Production During Melt/Water Interaction in LWRs,” Vol. 33, No. 4; CONTROL AND INSTRUMENTATION: 64 The Nuplex 80+™ Advanced Control Complex from ABB Combustion Engineering, F. Ridolfo, D. Harmon, and K. Scarola; DESIGN FEATURES: 76 A Scheme for Passive Isolation of the Containment of a Reactor, A. K. Ghosh, V. V. Raj, and K. Kakodkar; 84 Utility Requirements for Safety in the Passive Advanced Light-Water Reactor, T. U. Marston, W. H. Layman, and G. Bockhold, Jr.; WASTE AND SPENT FUEL MANAGEMENT: 91 Activities Related to Waste and Spent Fuel Management, Compiled by M. D. Muhlheim and E. G. Silver; OPERATING EXPERIENCES: 103 Testing Deficiencies in Auxiliary Systems Feedwater Systems, J. D. Kueck; 110 Reactor Shutdown Experience, Compiled by J. W. Cletcher; 113 Selected Safety-Related Events, Compiled by G. A. Murphy; 115 Operating U.S. Power Reactors, Compiled by M. D. Muhlheim and E. G. Silver; RECENT DEVELOPMENTS: 133 General Administrative Activities, Compiled by M. D. Muhlheim and E. G. Silver; 145 Reports, Standards, and Safety Guides, D. S. Queener; 150 Proposed Rule Changes as of Sept. 30, 1992; ANNOUNCEMENTS: 75 Harvard Short Course on Risk: Science, Assessment, and Management; 102 International Conference on Reactor Physics and Reactor Computations; 102 The Fourth International Conference on Nuclear Waste Reprocessing and Waste Management [RECOD ’94]; 132 International Symposium on the Radiological Exposure of the Population of the European Community from Radioactivity in the Mediterranean Sea [MARINA-MED]; 162 International High-Level Radioactive Waste Conference ‘Technology Integration—Above and Below”; 154 The Authors; 158 Indexes to Nuclear Safety, Volume 33.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

SENA Hydro Battery Systems Catalog Development

The Hydro Battery catalog development project started in 2017 with the objective of developing a collection of modular engineering design elements, repurposing oil & gas industry techniques and materials, that can be replicated for smaller, lower cost, and faster deploying pumped storage projects in the United States. One notable design element of the catalog involved a floating membrane containment system to achieve closed loop configurations in naturally open body environments. The intent of this particular system is to provide an option to mitigate environmental impacts at sites with technoeconomic merits but aquatics and water quality sensitivities to an alternative open-loop design.

13 HYDRO ENERGY↗

DOE OSTI2025

FY25 Mid-Year Report: FNCL Enhancements Implementation

During the first half of FY25 the FNCL team has made consistent progress toward the completion of our project goals. The FNCL prototype panel design has been successfully applied to a fully instrumented 3-panel system which is actively under construction. The FNCL Demonstrator System contains solid scintillators instrumented with SiPMs, which operate on an updated CAEN digitizer, requires no high-voltage, and has a smaller overall footprint. The onboard software will include the LLNL-developed GMM-PSD signal processing. Later this year the system will be experimentally tested alongside the baseline FNCL instrument at LLNLs ISSA facility. In addition to a full systems test, the performance of a DD generator for active interrogation measurements compared to the standard AmLi source will be established for both systems. The data collected at the ISSA facility will be used to experimentally validate the FNCL-Fast Isotopic Fuel Assay’s (FIFA) capability to measure U-235 loading and to predict gadolinium poison content with passive interrogation. The FNCL-FIFA modal was benchmarked with simulation-based data and a user-friendly GUI was added earlier this year. Three separate codes have been submitted to the LLNL ESW system for review prior to their transfers. These include the Predictive Modeling Response toolkit, GMM-PSD firmware beta version, and the FNCL-FIFA analysis package with GUI and user documentation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1989

Masses and the evolution of Wolf-Rayet binaries

Recent polarimetric observations have provided inclinations of double-line spectroscopic binary systems containing Wolf-Rayet stars with O star companions. Therefore, reasonably accurate masses of ten Wolf-Rayet stars in binaries are now known. These data are compared to evolutionary models of massive close binaries based on the scenario that O + O systems evolve into WR + O systems. Good agreement is found between the observations and nonconservative binary models with classical cores for the observed range of contemporary masses. The models with large convective-core overshooting fail to describe systems with Wolf-Rayet stars having observed masses larger than about 10 solar masses.

Schulte-Ladbeck, Regina E.↗

NASA NTRS1990

Evolution and advanced technology

The NASREM architecture with its standard interfaces permits development and evolution of the Flight Telerobotic Servicer to greater autonomy. Technologies in control strategies for an arm with seven DOF, including a safety system containing skin sensors for obstacle avoidance, are being developed. Planning and robotic execution software includes symbolic task planning, world model data bases, and path planning algorithms. Research over the last five years has led to the development of laser scanning and ranging systems, which use coherent semiconductor laser diodes for short range sensing. The possibility of using a robot to autonomously assemble space structures is being investigated. A control framework compatible with NASREM is being developed that allows direct global control of the manipulator. Researchers are developing systems that permit an operator to quickly reconfigure the telerobot to do new tasks safely.

Ollendorf, Stanford↗

DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗