This document discusses using density functional theory, electron spin resonance, and nuclear magnetic resonance to study the properties and degradation of endocrine-disrupting compounds when exposed to chemical oxidizers. Specifically, it examines how estrogens, xenoestrogens, bisphenol A, and hydroquinone break down and react when exposed to oxidizers like hydroxyl radicals, acetate radicals, and methyl radicals. The goal is to better understand how these endocrine disruptors can be broken down during advanced oxidation processes.
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...ABDERRAHMANE REGGAD
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Density functional theory (DFT) is a quantum mechanical method used to investigate the electronic structure of materials. The document discusses DFT and the linearized augmented plane wave plus local orbital (LAPW+lo) method implemented in the Wien2k software. Wien2k is widely used to study the properties of solids and surfaces using an all-electron, relativistic, and full-potential DFT approach. The document provides an overview of the theoretical foundations of DFT and LAPW methods as well as examples of applications studied with Wien2k.
This document provides information about an Abinitio training program offered by Infoshare Soft Solutions located in Hyderabad, India. The training promises 100% job assurance, has handled over 100 batches, and has placed over 150 students. It offers resume preparation, certification assistance, real-time oriented training, and the best materials. Contact information is provided for those seeking additional details on course information or batch scheduling.
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Part 2 of a tutorial given in the Brazilian Physical Society meeting, ENFMC. Abstract: Density-functional theory (DFT) was developed 50 years ago, connecting fundamental quantum methods from early days of quantum mechanics to our days of computer-powered science. Today DFT is the most widely used method in electronic structure calculations. It helps moving forward materials sciences from a single atom to nanoclusters and biomolecules, connecting solid-state, quantum chemistry, atomic and molecular physics, biophysics and beyond. In this tutorial, I will try to clarify this pathway under a historical view, presenting the DFT pillars and its building blocks, namely, the Hohenberg-Kohn theorem, the Kohn-Sham scheme, the local density approximation (LDA) and generalized gradient approximation (GGA). I would like to open the black box misconception of the method, and present a more pedagogical and solid perspective on DFT.
Density functional theory (DFT) is a computational quantum mechanics modeling method used in physics and chemistry to investigate the electronic structure of molecules and condensed phases. DFT was awarded the 1998 Nobel Prize in Chemistry. DFT approximates the complex quantum many-body problem by considering electron density as a basic variable instead of wave functions. Common approximations include the local density approximation (LDA) and generalized gradient approximation (GGA), which include additional information about the density gradient. DFT is widely used today due to its good accuracy and scaling better than other computational methods.
Monte Carlo simulation is a technique that uses random numbers and random variates to solve stochastic or deterministic problems that do not involve the passage of time. It is used to evaluate integrals of functions that cannot be directly integrated. The method involves defining a random variable equal to the function multiplied by the interval length and taking the sample mean of this random variable from running multiple simulations, which converges to the true expected value and integral.
This document discusses computational methods for theoretical chemistry. It describes how quantum chemical calculations can be used to simulate molecular structures, vibrational frequencies, and spectra. The main computational methods covered are molecular mechanics, semi-empirical quantum chemistry, and ab initio quantum chemistry. Molecular mechanics uses classical physics approximations while quantum chemistry methods solve the Schrodinger equation using different levels of approximation.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
BIOS 203 Lecture 4: Ab initio molecular dynamicsbios203
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This document discusses ab initio molecular dynamics simulation methods. It provides an overview of different simulation techniques that range from fully quantum to mixed quantum-classical approaches. These methods allow researchers to study molecular phenomena with varying degrees of accuracy and system sizes. The document also outlines key concepts like the Schrodinger equation and Born-Oppenheimer approximation that are fundamental to these simulation approaches.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
Molecular dynamics (MD) is a computer simulation technique used to model physical movements of atoms and molecules over time. MD simulations involve numerically solving classical equations of motion to simulate interactions between atoms at different scales, from molecular to human to planetary. While MD can provide detailed atomic-level insights, it has limitations such as potential issues with numerical integration accuracy at small time steps.
The document discusses ultracentrifugation, which uses high centrifugal forces to separate particles in solutions based on size, shape, and density. It describes:
1) How particles experience centrifugal, buoyant, and frictional forces when spun in an ultracentrifuge.
2) Key terms like sedimentation rate, sedimentation coefficient, and angular velocity.
3) Types of ultracentrifugation experiments like sedimentation velocity and equilibrium experiments.
4) Types of preparative ultracentrifugation like differential, density gradient, zonal, and isopycnic centrifugation used to separate cell components.
5) Components of an ultracentrifuge like rotors, buckets,
Monte Carlo simulation is a technique used to approximate probability distributions of potential outcomes by conducting multiple trial runs, called simulations, using random variables. It allows professionals to account for risk and uncertainty in fields like finance, engineering, and insurance. The technique works by simulating a system many times, each with randomly generated values for uncertain variables, to build probability distributions of possible results. It provides probabilistic, graphical, and sensitivity analysis advantages over deterministic models.
Monte Carlo simulations involve running models multiple times with random inputs to determine probabilities of various outcomes. For each run, random values are selected from ranges for uncertain factors, the model is calculated, and the result recorded. Thousands of runs are typically done to build a pool of results describing the likelihood of different outcomes. The method assumes variables are not influenced by each other. It is useful when probabilities are known but results are hard to determine directly.
Monte Carlo simulation is a statistical technique that uses random numbers and probability to simulate real-world processes. It was developed in the 1940s by scientists working on nuclear weapons research. Monte Carlo simulation provides approximate solutions to problems by running simulations many times. It allows for sensitivity analysis and scenario analysis. Some examples include estimating pi by randomly generating points within a circle, and approximating integrals by treating the area under a curve as a target for random darts. The technique provides probabilistic results and allows modeling of correlated inputs.
To simulate is to try to duplicate the features, appearance and characteristics of a real system.
The idea behind simulation is to imitate a real-world situation mathematically, to study its properties and operating characteristics, to draw conclusions and make action decisions based on the results of the simulation.
The real-life system is not touched until the advantages and disadvantages of what may be a major policy decision are first measured on the system's model.
The document discusses ab initio molecular dynamics simulation methods. It begins by introducing molecular dynamics and Monte Carlo simulations using empirical potentials. It then describes limitations of empirical potentials and the need for ab initio molecular dynamics which calculates the potential from quantum mechanics. The document outlines several ab initio molecular dynamics methods including Ehrenfest molecular dynamics, Born-Oppenheimer molecular dynamics, and Car-Parrinello molecular dynamics. It provides details on how these methods treat the quantum mechanical potential and classical nuclear motion.
Principles and applications of centrifugation pptpoojakamble1609
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This document discusses the principles and applications of centrifugation. It defines centrifugation as using centripetal force to separate substances of different densities. There are three main types of centrifuges: low-speed centrifuges which operate at speeds up to 5000rpm; high-speed centrifuges which allow more control over speed and temperature; and ultracentrifuges, the most sophisticated, which operate at very high speeds and require vacuum and temperature control. The main applications of centrifugation are preparative techniques like sedimentation and differential centrifugation, and analytical techniques like density gradient and zonal centrifugation which are used to separate and analyze viruses, organelles, and other particles.
Prelims of Kaun TALHA : a Travel, Architecture, Lifestyle, Heritage and Activism quiz, organized by Conquiztadors, the Quiz society of Sri Venkateswara College under their annual quizzing fest El Dorado 2025.
Finals of Rass MELAI : a Music, Entertainment, Literature, Arts and Internet Culture Quiz organized by Conquiztadors, the Quiz society of Sri Venkateswara College under their annual quizzing fest El Dorado 2025.
How to Setup WhatsApp in Odoo 17 - Odoo ºÝºÝߣsCeline George
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Integrate WhatsApp into Odoo using the WhatsApp Business API or third-party modules to enhance communication. This integration enables automated messaging and customer interaction management within Odoo 17.
Finals of Kaun TALHA : a Travel, Architecture, Lifestyle, Heritage and Activism quiz, organized by Conquiztadors, the Quiz society of Sri Venkateswara College under their annual quizzing fest El Dorado 2025.
BIOS 203 Lecture 4: Ab initio molecular dynamicsbios203
Ìý
This document discusses ab initio molecular dynamics simulation methods. It provides an overview of different simulation techniques that range from fully quantum to mixed quantum-classical approaches. These methods allow researchers to study molecular phenomena with varying degrees of accuracy and system sizes. The document also outlines key concepts like the Schrodinger equation and Born-Oppenheimer approximation that are fundamental to these simulation approaches.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
Molecular dynamics (MD) is a computer simulation technique used to model physical movements of atoms and molecules over time. MD simulations involve numerically solving classical equations of motion to simulate interactions between atoms at different scales, from molecular to human to planetary. While MD can provide detailed atomic-level insights, it has limitations such as potential issues with numerical integration accuracy at small time steps.
The document discusses ultracentrifugation, which uses high centrifugal forces to separate particles in solutions based on size, shape, and density. It describes:
1) How particles experience centrifugal, buoyant, and frictional forces when spun in an ultracentrifuge.
2) Key terms like sedimentation rate, sedimentation coefficient, and angular velocity.
3) Types of ultracentrifugation experiments like sedimentation velocity and equilibrium experiments.
4) Types of preparative ultracentrifugation like differential, density gradient, zonal, and isopycnic centrifugation used to separate cell components.
5) Components of an ultracentrifuge like rotors, buckets,
Monte Carlo simulation is a technique used to approximate probability distributions of potential outcomes by conducting multiple trial runs, called simulations, using random variables. It allows professionals to account for risk and uncertainty in fields like finance, engineering, and insurance. The technique works by simulating a system many times, each with randomly generated values for uncertain variables, to build probability distributions of possible results. It provides probabilistic, graphical, and sensitivity analysis advantages over deterministic models.
Monte Carlo simulations involve running models multiple times with random inputs to determine probabilities of various outcomes. For each run, random values are selected from ranges for uncertain factors, the model is calculated, and the result recorded. Thousands of runs are typically done to build a pool of results describing the likelihood of different outcomes. The method assumes variables are not influenced by each other. It is useful when probabilities are known but results are hard to determine directly.
Monte Carlo simulation is a statistical technique that uses random numbers and probability to simulate real-world processes. It was developed in the 1940s by scientists working on nuclear weapons research. Monte Carlo simulation provides approximate solutions to problems by running simulations many times. It allows for sensitivity analysis and scenario analysis. Some examples include estimating pi by randomly generating points within a circle, and approximating integrals by treating the area under a curve as a target for random darts. The technique provides probabilistic results and allows modeling of correlated inputs.
To simulate is to try to duplicate the features, appearance and characteristics of a real system.
The idea behind simulation is to imitate a real-world situation mathematically, to study its properties and operating characteristics, to draw conclusions and make action decisions based on the results of the simulation.
The real-life system is not touched until the advantages and disadvantages of what may be a major policy decision are first measured on the system's model.
The document discusses ab initio molecular dynamics simulation methods. It begins by introducing molecular dynamics and Monte Carlo simulations using empirical potentials. It then describes limitations of empirical potentials and the need for ab initio molecular dynamics which calculates the potential from quantum mechanics. The document outlines several ab initio molecular dynamics methods including Ehrenfest molecular dynamics, Born-Oppenheimer molecular dynamics, and Car-Parrinello molecular dynamics. It provides details on how these methods treat the quantum mechanical potential and classical nuclear motion.
Principles and applications of centrifugation pptpoojakamble1609
Ìý
This document discusses the principles and applications of centrifugation. It defines centrifugation as using centripetal force to separate substances of different densities. There are three main types of centrifuges: low-speed centrifuges which operate at speeds up to 5000rpm; high-speed centrifuges which allow more control over speed and temperature; and ultracentrifuges, the most sophisticated, which operate at very high speeds and require vacuum and temperature control. The main applications of centrifugation are preparative techniques like sedimentation and differential centrifugation, and analytical techniques like density gradient and zonal centrifugation which are used to separate and analyze viruses, organelles, and other particles.
Prelims of Kaun TALHA : a Travel, Architecture, Lifestyle, Heritage and Activism quiz, organized by Conquiztadors, the Quiz society of Sri Venkateswara College under their annual quizzing fest El Dorado 2025.
Finals of Rass MELAI : a Music, Entertainment, Literature, Arts and Internet Culture Quiz organized by Conquiztadors, the Quiz society of Sri Venkateswara College under their annual quizzing fest El Dorado 2025.
How to Setup WhatsApp in Odoo 17 - Odoo ºÝºÝߣsCeline George
Ìý
Integrate WhatsApp into Odoo using the WhatsApp Business API or third-party modules to enhance communication. This integration enables automated messaging and customer interaction management within Odoo 17.
Finals of Kaun TALHA : a Travel, Architecture, Lifestyle, Heritage and Activism quiz, organized by Conquiztadors, the Quiz society of Sri Venkateswara College under their annual quizzing fest El Dorado 2025.
How to Configure Flexible Working Schedule in Odoo 18 EmployeeCeline George
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In this slide, we’ll discuss on how to configure flexible working schedule in Odoo 18 Employee module. In Odoo 18, the Employee module offers powerful tools to configure and manage flexible working schedules tailored to your organization's needs.
The Constitution, Government and Law making bodies .saanidhyapatel09
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This PowerPoint presentation provides an insightful overview of the Constitution, covering its key principles, features, and significance. It explains the fundamental rights, duties, structure of government, and the importance of constitutional law in governance. Ideal for students, educators, and anyone interested in understanding the foundation of a nation’s legal framework.
APM event hosted by the South Wales and West of England Network (SWWE Network)
Speaker: Aalok Sonawala
The SWWE Regional Network were very pleased to welcome Aalok Sonawala, Head of PMO, National Programmes, Rider Levett Bucknall on 26 February, to BAWA for our first face to face event of 2025. Aalok is a member of APM’s Thames Valley Regional Network and also speaks to members of APM’s PMO Interest Network, which aims to facilitate collaboration and learning, offer unbiased advice and guidance.
Tonight, Aalok planned to discuss the importance of a PMO within project-based organisations, the different types of PMO and their key elements, PMO governance and centres of excellence.
PMO’s within an organisation can be centralised, hub and spoke with a central PMO with satellite PMOs globally, or embedded within projects. The appropriate structure will be determined by the specific business needs of the organisation. The PMO sits above PM delivery and the supply chain delivery teams.
For further information about the event please click here.
QuickBooks Desktop to QuickBooks Online How to Make the MoveTechSoup
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If you use QuickBooks Desktop and are stressing about moving to QuickBooks Online, in this webinar, get your questions answered and learn tips and tricks to make the process easier for you.
Key Questions:
* When is the best time to make the shift to QuickBooks Online?
* Will my current version of QuickBooks Desktop stop working?
* I have a really old version of QuickBooks. What should I do?
* I run my payroll in QuickBooks Desktop now. How is that affected?
*Does it bring over all my historical data? Are there things that don't come over?
* What are the main differences between QuickBooks Desktop and QuickBooks Online?
* And more
APM People Interest Network Conference 2025
-Autonomy, Teams and Tension: Projects under stress
-Tim Lyons
-The neurological levels of
team-working: Harmony and tensions
With a background in projects spanning more than 40 years, Tim Lyons specialised in the delivery of large, complex, multi-disciplinary programmes for clients including Crossrail, Network Rail, ExxonMobil, Siemens and in patent development. His first career was in broadcasting, where he designed and built commercial radio station studios in Manchester, Cardiff and Bristol, also working as a presenter and programme producer. Tim now writes and presents extensively on matters relating to the human and neurological aspects of projects, including communication, ethics and coaching. He holds a Master’s degree in NLP, is an NLP Master Practitioner and International Coach. He is the Deputy Lead for APM’s People Interest Network.
Session | The Neurological Levels of Team-working: Harmony and Tensions
Understanding how teams really work at conscious and unconscious levels is critical to a harmonious workplace. This session uncovers what those levels are, how to use them to detect and avoid tensions and how to smooth the management of change by checking you have considered all of them.
Digital Tools with AI for e-Content Development.pptxDr. Sarita Anand
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This ppt is useful for not only for B.Ed., M.Ed., M.A. (Education) or any other PG level students or Ph.D. scholars but also for the school, college and university teachers who are interested to prepare an e-content with AI for their students and others.