Orbital models molecular. Medical search. Frequent questions

Frontier orbital calculations of sizes of molecular orbitals are used to determine regiochemistry in reactions e.g. (google.com)
The structure of the model complex between lumiflavin and the deprotonated ethylthioester of 3-thiabutanoic acid was optimized by molecular orbital calculations. (rcsb.org)
FTIR experimental studies are supported by the results of the static density functional theory calculations and Car-Parrinello molecular dynamics simulations. (researchgate.net)
We propose the Kanzaki model combined with the full potential (FP) Korringa-Kohn-Rostoker (KKR) Green's function method, as an approximation for the direct FPKKR calculations, which is based on the harmonic approximation of the atomic displacements and enables us to study the long-ranged LLD effects in the disordered alloys. (go.jp)
We first show that the present Kanzaki model may reproduce very accurately the LLD energies obtained by the direct FPKKR calculations with the restriction on the displacement of only the 1st-nearest neighboring atoms around a single impurity X in Al, although the discrepancy increases with the atomic-size misfit between Al and X atoms. (go.jp)
The basis for the correlations is explained from quantum mechanical calculations: the frontier density dependence of potency follows the localization of the electron density ln the highest occupied molecular orbital (HOMO) of serotonin. (erowid.org)
the change in pharmacological potency with indole ring substitution comes from different HOMO density distributions (i.e. changes in localized polarizability) and different orientatlons of the interaction vectors, Ab-initio calculations of tryptamines and interactions with model receptor sites indicate mechanisms of action. (erowid.org)
Results of our benchmark calculations for atomic and molecular systems demonstrate that the presented method yields highly robust and accurate Auger parameters. (aps.org)
Molecular orbital calculations were used to obtain structural information about this dimer. (uni-muenchen.de)

This is due to the higher lowest unoccupied molecular orbital (LUMO) level of SubPc. (nature.com)
The energy difference (DE = 5.43 eV 8 ) between the Highest Occupied Molecular orbital (HOMO) of the compound ( 12 ) and Lowest Unoccupied Molecular Orbital (LUMO) of DMD ( 13 ) is smaller than LUMO of compound ( 12 ) and HOMO DMD ( 13 )(8.45 eV). (google.com)

A molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) method in particular. (wikipedia.org)
A fundamental principle of these theories is that as atoms bond to form molecules, a certain number of atomic orbitals combine to form the same number of molecular orbitals, although the electrons involved may be redistributed among the orbitals. (wikipedia.org)
Often even for simple molecules, AO and MO levels of inner orbitals and their electrons may be omitted from a diagram for simplicity. (wikipedia.org)
On the basis of the [email protected]2 matrix model, with explicit nitrogen molecules, the anharmonic infrared spectra are generated from the Fourier transformation of the dipole moment autocorrelation function. (researchgate.net)
According to the method water molecules in the ice model experience an identical environment without using periodic boundary conditions. (elsevierpure.com)
When chemists want to model the structural and electronic properties of atoms or molecules, they often turn to a computational technique called density functional theory (DFT). (acs.org)
Miller's group trained its algorithm on localized molecular orbitals of a set of small molecules. (acs.org)
Because molecular orbitals are agnostic to the underlying bonds and atoms, Miller says the new algorithm could predict properties for many different molecules with a small starting set of data. (acs.org)
While Auger decay in atoms and molecules has been known for long now, its predictive modeling still poses a significant challenge for theorists, as it intrinsically involves electronic continuum and many-body electronic states which are formally unbound (metastable). (aps.org)
For organic materials, the breathing sphere model is used to simulate the primary laser excitations and the vibrational relaxation of excited molecules. (techscience.com)
Computational studies of the behavior of molecules in nanoporous structures have played an important role in understanding this phenomenon as experimental studies of molecular behavior in nanometer-scale pores are difficult to perform. (techscience.com)
Natural bond orbitals helped to study the various electron delocalizations in the molecules, and the frontier molecular orbitals helped with the reactivity and stability parameters. (bvsalud.org)

The atomic orbital energy correlates with electronegativity as more electronegative atoms hold their electrons more tightly, lowering their energies. (wikipedia.org)
Each carbon atom has to join to three other atoms (one hydrogen and two carbons) and doesn't have enough unpaired electrons to form the required number of bonds, so it needs to promote one of the 2s 2 pair into the empty 2p z orbital. (chemguide.co.uk)
Because each carbon is only joining to three other atoms, when the carbon atoms hybridise their outer orbitals before forming bonds, they only need to hybridise three of the orbitals rather than all four. (chemguide.co.uk)
A- complexes, mediated via atoms Z of groups 15-17 in the periodic table, based on quantitative Kohn-Sham molecular orbital theory. (vu.nl)
Lately, a method using the independent-particle model (IPM) is suggested for estimating multiple ionization cross sections of heavy atoms colliding with highly charged ions [9], but some of the theoretical explanation is insufficient. (scirp.org)
Fig. 5 Atomic displacements of the host atoms in the neighborhood of a single impurity X in Al, up to the 20th- nn , obtained by the Kanzaki model combined with the GGA-FPKKR method: (a) X = Mg, (b) X = Sc, (c) X = Cu, (d) X = Zn, (e) X = Rb, (f) X = Zr, and (g) X = Ru. (go.jp)
In ice III, the model in which hydrogen atoms are aligned on the O-O bond is energetically favorable. (elsevierpure.com)

Kinetic evaluation uses a number of predictive methods for leaching reactivity, including inorganic solution chemistry and molecular orbital theory. (cdc.gov)
Through interpretative methods from chemical reactivity theory, I will tackle the missing links in this field of molecular life sciences. (europa.eu)
Understand the concept of an energy surface and it relates to chemical behaviour and reactivity, and the role of computational modelling in bridging between theory and experiment. (bath.ac.uk)

when the energies differ greatly the orbitals tend to be localized on one atom and the mode of bonding becomes ionic. (wikipedia.org)
Six of these orbitals are bonding molecular orbitals , whose energies are much lower than those of the original atomic orbitals. (purdue.edu)
Another six are antibonding molecular orbitals , whose energies are higher than those of the original atomic orbitals. (purdue.edu)
The researchers wanted to predict electronic structure correlation energies-a measure of interactions between electrons that helps chemists model how a molecule behaves. (acs.org)
In one example, the researchers trained their algorithm on the molecular orbitals of water, then predicted the correlation energies of ammonia, methane, and hydrogen fluoride. (acs.org)

The two rings above and below the plane of the molecule represent one molecular orbital. (chemguide.co.uk)
The allowed electron energy levels (molecular orbitals) in a molecule are solutions to the mathematical problem. (majortests.com)
Beginning in the mid-1920s, Robert Mulliken applied quantum mechanics to the development of sophisticated models for the movement of electrons within a molecule, so-called molecular orbitals. (nobelprize.org)
The Hamiltonian describes the interactions within the molecule and allows one to solve for the molecular wavefunction through the Schrödinger equation. (stackexchange.com)
Now, we extend our previous work of COBI model to the multi-electron systems, and calculate the multiple ionization of Ne and CO molecule collided by very high-q fast projectiles in a strong coupling regime. (scirp.org)

The structure of the highest occupied molecular orbital of the complex revealed the electron flow pathway from a substrate to the flavin ring. (rcsb.org)

High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning. (riken.jp)
1). The model gives similar results to the independent-electron-approximation calculation and is in good agreement with experimental data. (scirp.org)
No, KT & Jhon, MS 1983, ' Molecular orbital calculation of several ices using the pseudolattice method ', Journal of physical chemistry , vol. 87, no. 2, pp. 226-231. (elsevierpure.com)
The atom-centered density matrix propagation (ADMP) molecular dynamic (MD) calculation shows that the geometries optimized through the DFT calculation match the global minima effectively. (bvsalud.org)

The analyses herein reveal that the intramolecular interactions have a strong covalent component and are certainly not dominantly electrostatic in nature, as it is incorrectly suggested by the sigma-hole model whose weaknesses are consistently exposed. (vu.nl)
Erratum: Heisenberg and Dzyaloshinskii-Moriya interactions controlled by molecular packing in trinuclear organometallic clusters [Phys. (google.it)
These models will help chemists understand the orbital interactions involved in these compounds so that they can approach their synthetic goals most effectively. (frontiersin.org)
CONTEXT: Theoretical investigation of indole (IND) and its binary combination with dichloromethane (DC) in various solvents were computed to track the impact of molecular interactions on spectral characteristics. (bvsalud.org)

A model of the HOMO of ( 12 ) is shown above the LUMO of ( 13 ). (google.com)

The phase (or sign) of an orbital is a direct consequence of the wave-like properties of electrons. (wikipedia.org)
There is only a small energy gap between the 2s and 2p orbitals, and an electron is promoted from the 2s to the empty 2p to give 4 unpaired electrons. (chemguide.co.uk)
The six delocalised electrons go into three molecular orbitals - two in each. (chemguide.co.uk)
A molecular orbital is the region of space which contains a bonding pair of electrons. (chemguide.co.uk)
The other four delocalised electrons live in two similar (but not identical) molecular orbitals. (chemguide.co.uk)
We can use them to form the covalent bond skeleton and then use them again to form the orbitals that hold the electrons that were originally in the 3 d orbitals of the transition metal. (purdue.edu)
In Niels Bohr's atomic model, which is based on principles of quantum physics, electrons circle the atomic nucleus in different shells that contain a fixed number of electrons. (nobelprize.org)

Appreciate the operational working of molecular mechanics, molecular orbital (Hartree-Fock and semi-empirical) and density functional theory methods within a typical computational chemistry software package (e.g. (bath.ac.uk)

Molecular Orbital Investigations on Lignin Model Compounds. (degruyter.com)
Bacterial metabolism selected lignin model compounds (vanillin, vanillate, 4- hydroxybenzoate, p-coumarate, benzoate, and ferulate) was carried out with three of the Pseudomonas isolates and in addition with the strain Pseudomonas putida KT2440 from a Introduction culture collection. (lu.se)

This article originally arose out of our discussions for the 2020 Beilstein Bozen Meeting " Models of Convenience " [1] , which had to be postponed due to Covid-19 pandemic. (beilstein-journals.org)

This, in turn, imposes conditions such as completeness, compactness, computational efficiency and non-redundancy on the extensions to the almost universal Lewis and VSEPR bonding models. (beilstein-journals.org)

Molecular orbital diagrams are diagrams of molecular orbital (MO) energy levels, shown as short horizontal lines in the center, flanked by constituent atomic orbital (AO) energy levels for comparison, with the energy levels increasing from the bottom to the top. (wikipedia.org)
Simplified orbital diagrams associated with M-L, M-X, and M-Z interaction. (frontiersin.org)

Molecular aspects of monooxygenases and bioactivation of toxic compounds. (cdc.gov)
Physiologically-based pharmacokinetic (PBPK) models are increasingly finding use in risk assessment applications of data-rich compounds. (cdc.gov)
The growth curve reflected a diauxic growth other uses for it, in particular lignosulfonates originating from when mixtures of the model compounds were used as carbon the sulfite pulping process, but the predominant technical lig- source. (lu.se)
Some of the enzymes which generate aromatic radicals that break down most prominent bacterial strains found were isolated and tax- the complex linkages present in lignin to compounds of lower onomically identified using 16S ribosomal RNA (rRNA) se- molecular weight. (lu.se)

The Kohn-Sham Hamiltonian is the orbital-DFT approximation of the molecular Hamiltonian. (stackexchange.com)

The role of metal ions and the protein environment in triphosphate hydrolysis and sulfur oxidation reactions, which are abundant and ubiquitous enzymatic reactions involved in e.g. signal and energy transduction will be untangled via quantitative molecular orbital (MO)-theory. (europa.eu)
PBPK models essentially represent a systems biology approach to the study of ADME and are increasingly finding use in screening-level as well as quantitative risk assessments to reduce the uncertainties associated with interspecies, route-to-route, and high-dose to low-dose extrapolations of tissue dose of chemicals [21-24]. (cdc.gov)
These moments, and the distribution functions that can be reconstructed from them, impose quantitative constraints on structural models of liquid water. (lu.se)

An alternative formulation of the non-orthogonal molecular orbital model of electronic structure theory is developed based on the expansion of the inverse molecular orbital overlap matrix. (iastate.edu)

This first edition includes chapters on computational quantum chemistry and force-field methods, whereas chapters on statistical thermodynamics and molecular simulations will be included in the next edition. (bookboon.com)
EPR simulations using the ENDOR coupling constants support a dimer model for PsO with C2 symmetry, where the two macrocycles are close enough to form a supermolecular orbital resulting in a different distribution of the unpaired electron, compared with the monomeric bacteriochlorophyll a cation radical. (uni-muenchen.de)
Abstract Atomistic modeling and simulations are becoming increasingly important in the design of new devices at the nanoscale. (techscience.com)
The reported simulations are based on First Principles Density Functional Theory (DFT), classical molecular mechanics, and tight-binding transport based on the recursive Green's function formalism. (techscience.com)

This language uses models, particularly of bonding, that are not contained in the quantum mechanical description of chemical systems, but has been used to derive machine-readable formats for storing and manipulating chemical structures in digital computers. (beilstein-journals.org)
However, the extensive use of artificial intelligence (AI) and machine learning (ML) in chemistry, with the aim of being able to make reliable predictions, will require that these models be extended to cover all relevant properties and characteristics of chemical systems. (beilstein-journals.org)
Thus, AI and ML are likely to be important in rationalizing, extending and standardizing chemical bonding models. (beilstein-journals.org)
Modeling low energy eigenstates of fermionic systems can provide insight into chemical reactions and material properties and is one of the most anticipated applications of quantum computing. (nature.com)
Chemical modeling on the atomistic scale has become a general tool in chemistry research, but it is not always easy to understand the limitations of the applied methods or to interpret the results. (bookboon.com)
This report presents part of that effort by (1) reviewing chemical lixiviants for manganese , (2) describing mineral dissolution models, and (3) presenting a geochemical approach to lixiviant selection and optimization called geochemical characterization. (cdc.gov)
The unit will provide an introduction to the different aspects of computational chemistry, building upon molecular and quantum mechanics to explore the range of methods available in theoretical chemistry to answer a range of chemical problems relating to inorganic and organic systems. (bath.ac.uk)
However, it is a challenge to determine the chemical-specific parameters for these models, particularly in time- and resource-limiting situations. (cdc.gov)
In this regard, SARs, QSARs and QPPRs are potentially useful for computing the chemical-specific input parameters of PBPK models. (cdc.gov)
However, a priori predictions can be obtained by developing QSPRs for the chemical-specific input parameters of mechanism-based models such as the physiologically-based pharmacoki- netic (or toxicokinetic) models. (cdc.gov)

1. Interpret and apply quantum mechanical concepts and tools that are needed to describe modern atomic and molecular physics. (lu.se)
5. Give example of and describe important experimental methods in atomic and molecular physics. (lu.se)
8. Apply basic quantum mechanical concepts and methods in the atomic and molecular physics. (lu.se)
9. Plan, carry out and present experiments and analyse simple atomic and molecular spectra. (lu.se)
16. Discuss and give examples of the atomic and molecular physics role in society. (lu.se)
17. Discuss and give examples of how atomic and molecular physics can be used to supervise, understand and improve a sustainable development and human influence on his environment. (lu.se)

The next diagram shows the sigma bonds formed, but for the moment leaves the p orbitals alone. (chemguide.co.uk)
At the same time, this model generates a set of five orbitals in the center of the diagram that are split into t 2 g and e g subshells, as predicted by the crystal-field theory. (purdue.edu)

Two same-sign orbitals have a constructive overlap forming a molecular orbital with the bulk of the electron density located between the two nuclei. (wikipedia.org)
Atomic orbitals can also interact with each other out-of-phase which leads to destructive cancellation and no electron density between the two nuclei at the so-called nodal plane depicted as a perpendicular dashed line. (wikipedia.org)
The Z-type ligand can stabilize a vacant orbital of the transition metal center while drawing electron density from the filled d-orbitals because of its σ-accepting properties. (frontiersin.org)
Then, all Auger partial rates and energy corrections are computed via contraction of two-body Dyson functions (an equivalent of two-particle transition density matrix) with proper two-electron integrals involving a free electron orbital. (aps.org)
Reduced density gradient (RDG) plot describes the nature of the interaction, while average local ionization energy (ALIE) explained the variation in local ionization energy of the molecular surface before and after complexation. (bvsalud.org)
1 (the molecular charge is +1) y (accept the suggested occupation) dft (we will select a density functional method) on (turn it on) Press return to come back to the last menu. (lu.se)
During my PhD, I implemented the dual boson approach for single-orbital systems and used it to study plasmons and charge-density waves, among other things. (lu.se)

In MO theory molecular orbitals form by the overlap of atomic orbitals. (wikipedia.org)
From this model, a hierarchy of ab initio fragment-based quantum chemistry methods, referred to as the nth-order expanded non-orthogonal molecular orbital methods, are developed using a minimal number of approximations, each of which is frequently employed in intermolecular interaction theory. (iastate.edu)
The discovery of Brownian motion by Robert Brown in 1827 [3] , followed far later by Einstein's paper on the molecular kinetic theory of heat in 1905 [4] , showed that temperature was directly linked to molecular movement. (beilstein-journals.org)
You may also find it useful to read the article on orbitals if you aren't sure about simple orbital theory. (chemguide.co.uk)
Hückel molecular orbital theory could shed some light on the correct side of the DMD oxygen atom to attack the silylenol ether double bond. (google.com)
10. The MO theory is a mathematical model. (majortests.com)
The valence-bond model and the crystal field theory explain some aspects of the chemistry of the transition metals, but neither model is good at predicting all of the properties of transition-metal complexes. (purdue.edu)
A third model, based on molecular orbital theory, was therefore developed that is known as ligand-field theory . (purdue.edu)
Ligand-field theory enables the 3 d , 4 s , and 4 p orbitals on the metal to overlap with orbitals on the ligand to form the octahedral covalent bond skeleton that holds this complex together. (purdue.edu)
Molecular orbital theory reveals that so2 has an ideal structure to directly bond and reduce mn4+ to water-soluble mn2+ more rapidly than mn3+. (cdc.gov)
A theory often involves an imaginary model that helps scientists picture the way an observed event could be produced. (pe.kr)
A good example of this is found in the kinetic molecular theory, in which gases are pictured as being made up of many small particles that are in constant motion. (pe.kr)
molecular theory of liquid water. (lu.se)

Molecular structure-based prediction of the temporal change in the concentration of environmental chemicals or their metabolites in blood and organs of exposed organisms is a challenge. (cdc.gov)

We study the influence of the molecular environment (N2) on the Cs-C2 equilibrium of tetrahydrofuran in the [email protected]2 system utilizing nitrogen matrix isolation infrared spectroscopy. (researchgate.net)
In this study, to investigate the structure of the CaO-Al 2 O 3 -B 2 O 3 system, molecular dynamics simulation and infrared spectroscopy experiments with different amounts of B 2 O 3 and CaO/Al 2 O 3 ratio were carried out. (go.jp)

Within the everyday language, the model nature of these concepts is not always clear to practicing chemists, so that controversial discussions about the merits of alternative models often arise. (beilstein-journals.org)
What conceptual models do chemists use to understand and explain their observations? (beloit.edu)

In this paper computational work to study molecular motion and the separation of molecular mixtures in carbon nanotube systems is reported. (techscience.com)
In particular, theoretical modeling of carbon nanotubes have provided useful insight and guidance to many experimental efforts. (techscience.com)

Basic and some selected advanced concepts in computational chemistry and molecular modeling presented on the M.Sc. (bookboon.com)

Previously my research was directed towards low-scaling and multilevel approaches in mean-field and correlated (coupled cluster) approaches, but I am currently working on developing wave function models for systems where electron number is not a conserved quantity. (ntnu.edu)
Using the LED analysis, the binding energy between the tapinarof and EtOH was partitioned into different energy terms centered on a domain-based local pair natural orbital coupled cluster method. (bvsalud.org)

This modeling consists of thermodynamic and kinetic evaluations of prospective lixiviant-ore combinations that favor commodity metal leaching over gangue leaching. (cdc.gov)
When the projectile approaches the distance R I , the Stark energy transferred to the kinetic energy of the released electron is larger than its ionization energy of quasi-molecular state, the ionization will occur. (scirp.org)

It consists of interrelated theoretical modeling and laboratory experimentation that lead to lixiviant systems specifically suited for a given ore body. (cdc.gov)
This report focuses on the theoretical modeling necessary to develop selective lixiviants. (cdc.gov)

The nonlocalized molecular orbital model to analyze infrared and vibrational circular dichroism spectra: a database approach (Doctoral thesis, University of Calgary, Calgary, Canada). (ucalgary.ca)

The ligand-field model for an octahedral transition-metal complex such as the Co(NH 3 ) 6 3+ ion assumes that the 3 d , 4 s , and 4 p orbitals on the metal overlap with one orbital on each of the six ligands to form a total of 15 molecular orbitals, as shown in the figue below. (purdue.edu)

In common with the great majority of descriptions of the bonding in benzene, we are only going to show one of these delocalised molecular orbitals for simplicity. (chemguide.co.uk)
Based on the frequency of occurrence of molecular fragments (CH3, CH2, CH, C, C¼C, H, benzene ring and H in benzene ring structure) and exposure conditions, the available QSAR-PBPK models facilitate the simulation of tissue and blood concentrations for some inhaled volatile organic chemicals. (cdc.gov)

the localization of molecular sites most susceptible to polarization in drug-receptor complexes. (erowid.org)

The three sp 2 hybrid orbitals arrange themselves as far apart as possible - which is at 120° to each other in a plane. (chemguide.co.uk)

Because σ bonds feature greater overlap than π bonds, σ bonding and σ* antibonding orbitals feature greater energy splitting (separation) than π and π* orbitals. (wikipedia.org)
This MO is called the bonding orbital and its energy is lower than that of the original atomic orbitals. (wikipedia.org)
Three are best described as nonbonding molecular orbitals , because they have essentially the same energy as the 3 d atomic orbitals on the metal. (purdue.edu)
The MO-model and its associated energy-decomposition approach, for which the host will offer a training, can make trends in reaction barriers transparent and is the current state of the art in explanatory chemistry. (europa.eu)

A bond involving molecular orbitals which are symmetric with respect to any rotation around the bond axis is called a sigma bond (σ-bond). (wikipedia.org)

Rarely, the cancer has already spread, via the optic nerve or the choroid or hematogenously, resulting in an orbital or soft-tissue mass, local bone pain, headache, anorexia, or vomiting. (msdmanuals.com)

Sadly, the molecular orbitals (lobes seen as blue and red shapes) of the double bond is not shown here to the right side of the ring on the right. (google.com)
The square of the solutions gives the shapes of the molecular orbitals. (majortests.com)

Even though this approach is conceptually applicable to non-volatile and high molecular weight organics as well, it is more challenging to predict the other PBPK model parameters required for modelling the kinetics of these chemicals (particularly tissue diffusion coefficients, association constants for binding and oral absorption rates). (cdc.gov)

Since the method is designed to quickly screen hundreds of mutants several approximations are made: the PM6 semiempirical QM method is used, a relatively small model of the protein is used, and the effect of solvent and structural dynamics is neglected. (peerj.com)
Molecular orbital (MO) studies of several ices (I h , I c , III, IX, VI) were made by using the pseudolattice method. (elsevierpure.com)
abstract = "Molecular orbital (MO) studies of several ices (Ih, Ic, III, IX, VI) were made by using the pseudolattice method. (elsevierpure.com)
In the multiscale model the initial stage of laser ablation is reproduced by the classical molecular dynamics (MD) method. (techscience.com)

Abstract Computational modeling has a potential of making an important contribution to the advancement of laser-driven methods in nanotechnology. (techscience.com)

A sigma bond is formed by the end-to-end overlap between atomic orbitals. (chemguide.co.uk)

DENV-3 genotypes I and III, which circulate in Brazil, demonstrate distinct biological characteristics in mouse models ( 8 ). (cdc.gov)
Associations between these outcomes and sociodemographic and clinical characteristics were explored using multivariable ANOVA models using log-transformed 24-hour urine sodium and potassium as outcome variables. (cdc.gov)

Recently scientists have applied new tools of biochemistry and molecular biology to investigate the structure of human hair. (pe.kr)

Several reviews and reports present the advantages and limitations of the currently available algorithms and software for in silico modelling of the drug dissolution/bioavailability, oral absorption rate/fraction, volume of distribution, path- ways, affinities or rates of metabolism, renal excretion rate as well as affinity for specific transporters [3-20]. (cdc.gov)

This new understanding is applied in atom and molecular physics, where the students have the opportunity to learn the basis for the structure of these system. (lu.se)
Pauline's research focuses on building such models through a physics-informed learning based approach, taking advantage of the available measurements. (lu.se)

A detailed model of the thermal bus reveals the thermal interaction of individual cells and is imperative for assessing the intercell temperature gradients. (nasa.gov)

special topics in mathematical biology including predator-prey models, SI,SIS,SIR epidemic models, competition models of two and three species, Van Der Pol equation, Hodgkin-Huxley and FitzHugh-Nagumo models. (atilim.edu.tr)

Relating in vitro to in vivo exposures with physiologically based tissue dosimetry and tissue response models. (cdc.gov)

He is a full professor at the Technical University of Munich, holding the chair 'Mathematical Modelling of Biological Systems', associate faculty at the Wellcome Trust Sanger Institute as well as adjunct faculty at the Northwestern University. (lu.se)

Anatomy27

Organisms1

Diseases78

Chemicals and Drugs10

Analytical, Diagnostic and Therapeutic Techniques and Equipment22

Psychiatry and Psychology1

Phenomena and Processes7

Disciplines and Occupations6

Anthropology, Education, Sociology and Social Phenomena1

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Molecules12

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Reactivity3

Energies5

Molecule5

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Calculation4

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LUMO1

Electrons7

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Lignin Model Compounds2

20201

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Biological1