The solutions and tunneling properties for a linear potential and an inverted harmonic oscillator in an infinite well

In this work we look at two different 1-dimensional quantum systems. The potentials for these systems are a linear potential in an infinite well and an inverted harmonic oscillator in an infinite well. We will solve the Schrödinger equation for both of these systems and get the energy eigenvalues and eigenfunctions. The solutions are obtained by using the boundary conditions and numerical methods. The motivation for our study comes from experimental background. For the linear potential we have two different boundary conditions. The first one is the so called normal boundary condition in which the wave function goes to zero on the edge of the well. The second condition is called derivative boundary condition in which the derivative of the wave function goes to zero on the edge of the well. The actual solutions are Airy functions. In the case of the inverted oscillator the solutions are parabolic cylinder functions and they are solved only using the normal boundary condition. Both of the potentials are compared with the particle in a box solutions. We will also present figures and tables from which we can see how the solutions look like. The similarities and differences with the particle in a box solution are also shown visually. The figures and calculations are done using mathematical software. We will also compare the linear potential to a case where the infinite wall is only on the left side. For this case we will also show graphical information of the different properties. With the inverted harmonic oscillator we will take a closer look at the quantum mechanical tunneling. We present some of the history of the quantum tunneling theory, its developers and finally we show the Feynman path integral theory. This theory enables us to get the instanton solutions. The instanton solutions are a way to look at the tunneling properties of the quantum system. The results are compared with the solutions of the double-well potential which is very similar to our case as a quantum system. The solutions are obtained using the same methods which makes the comparison relatively easy. All in all we consider and go through some of the stages of the quantum theory. We also look at the different ways to interpret the theory. We also present the special functions that are needed in our solutions, and look at the properties and different relations to other special functions. It is essential to notice that it is possible to use different mathematical formalisms to get the desired result. The quantum theory has been built for over one hundred years and it has different approaches. Different aspects make it possible to look at different things.

An analysis of the methyl rotation dynamics in the So (x' A) and T (a A) states of thioacetaldehyde from Pyrolysis jet spectra /

Jet-cooled, laser-induced phosphorescence excitation spectra (LIP) of thioacetaldehyde CH3CHS, CH3CDS, CD3CHS and CD3CDS have been observed over the region 15800 - 17300 cm"^ in a continuous pyrolysis jet. The vibronic band structure of the singlet-triplet n -* n* transition were attributed to the strong coupling of the methyl torsion and aldehydic hydrogen wagging modes . The vibronic peaks have been assigned in terms of two upper electronic state (T^) vibrations; the methyl torsion mode v^g, and the aldehydic hydrogen wagging mode v^^. The electronic origin O^a^ is unequivocally assigned as follows: CH3CHS (16294.9 cm"'' ), CH3CDS (16360.9 cm"'' ), CD3CHS (16299.7 cm"^ ), and CD3CDS (16367.2 cm"'' ). To obtain structural and dynamical information about the two electronic states, potential surfaces V(e,a) for the 6 (methyl torsion) and a (hydrogen wagging) motions were generated by ab initio quantum mechanical calculations with a 6-3 IG* basis in which the structural parameters were fully relaxed. The kinetic energy coefficients BQ(a,e) , B^(a,G) , and the cross coupling term B^(a,e) , were accurately represented as functions of the two active coordinates, a and 9. The calculations reveal that the molecule adopts an eclipsed conformation for the lower Sq electronic state (a=0°,e=0"') with a barrier height to internal rotation of 541.5 cm"^ which is to be compared to 549.8 cm"^ obtained from the microwave experiment. The conformation of the upper T^ electronic state was found to be staggered (a=24 . 68° ,e=-45. 66° ) . The saddle point in the path traced out by the aldehyde wagging motion was calculated to be 175 cm"^ above the equilibrium configuration. The corresponding maxima in the path taken by methyl torsion was found to be 322 cm'\ The small amplitude normal vibrational modes were also calculated to aid in the assignment of the spectra. Torsional-wagging energy manifolds for the two states were derived from the Hamiltonian H(a,e) which was solved variationally using an extended two dimensional Fourier expansion as a basis set. A torsionalinversion band spectrum was derived from the calculated energy levels and Franck-Condon factors, and was compared with the experimental supersonic-jet spectra. Most of the anomalies which were associated with the interpretation of the observed spectrum could be accounted for by the band profiles derived from ab initio SCF calculations. A model describing the jet spectra was derived by scaling the ab initio potential functions. The global least squares fitting generates a triplet state potential which has a minimum at (a=22.38° ,e=-41.08°) . The flatter potential in the scaled model yielded excellent agreement between the observed and calculated frequency intervals.

Multi-Prover and parallel repetition in non-classical interactive games

Depuis l’introduction de la mécanique quantique, plusieurs mystères de la nature ont trouvé leurs explications. De plus en plus, les concepts de la mécanique quantique se sont entremêlés avec d’autres de la théorie de la complexité du calcul. De nouvelles idées et solutions ont été découvertes et élaborées dans le but de résoudre ces problèmes informatiques. En particulier, la mécanique quantique a secoué plusieurs preuves de sécurité de protocoles classiques. Dans ce m´emoire, nous faisons un étalage de résultats récents de l’implication de la mécanique quantique sur la complexité du calcul, et cela plus précisément dans le cas de classes avec interaction. Nous présentons ces travaux de recherches avec la nomenclature des jeux à information imparfaite avec coopération. Nous exposons les différences entre les théories classiques, quantiques et non-signalantes et les démontrons par l’exemple du jeu à cycle impair. Nous centralisons notre attention autour de deux grands thèmes : l’effet sur un jeu de l’ajout de joueurs et de la répétition parallèle. Nous observons que l’effet de ces modifications a des conséquences très différentes en fonction de la théorie physique considérée.

Laser induced thermal lens and near infrared absorption studies of ch overtones in some organic compounds

Vibrational overtone spectroscopy of X-H (X=C,N,O) containing molecules is an area of recent interest. The spectroscopic studies of higher vibrational levels yield valuable informations, regarding,the molecular structure, intra- and inter-molecular interactions, radiationless transitions, intra-molecular vibrational relaxations, multiphoton excitations and chemical reactivities, which cannot be z obtained by other spectroscopic methods. This thesis presents the results of experimental investigations on the overtone spectra of some organic compounds in the liquid phase for the characterization of CH bonds. The spectra in the fifth overtone region (1fiV=6) are recorded using a dual beam thermal lens setup and the lower overtones (.AV=2-5) are recorded spectrophotometrically.The thesis is presented in six chapters.

Rigorous characterization of oxygen vacancies in ionic oxides

Charged and neutral oxygen vacancies in the bulk and on perfect and defective surfaces of MgO are characterized as quantum-mechanical subsystems chemically bonded to the host lattice and containing most of the charge left by the removed oxygens. Attractors of the electron density appear inside the vacancy, a necessary condition for the existence of a subsystem according to the atoms in molecules theory. The analysis of the electron localization function also shows attractors at the vacancy sites, which are associated to a localization basin shared with the valence domain of the nearest oxygens. This polyatomic superanion exhibits chemical trends guided by the formal charge and the coordination of the vacancy. The topological approach is shown to be essential to understand and predict the nature and chemical reactivity of these objects. There is not a vacancy but a coreless pseudoanion that behaves as an activated host oxygen.

Electronic structure of a neutral oxygen vacancy in SrTiO3

The electronic structure of an isolated oxygen vacancy in SrTiO3 has been investigated with a variety of ab initio quantum mechanical approaches. In particular we compared pure density functional theory (DFT) approaches with the Hartree-Fock method, and with hybrid methods where the exchange term is treated in a mixed way. Both local cluster models and periodic calculations with large supercells containing up to 80 atoms have been performed. Both diamagnetic (singlet state) and paramagnetic (triplet state) solutions have been considered. We found that the formation of an O vacancy is accompanied by the transfer of two electrons to the 3d(z2) orbitals of the two Ti atoms along the Ti-Vac-Ti axis. The two electrons are spin coupled and the ground state is diamagnetic. New states associated with the defect center appear in the gap just below the conduction band edge. The formation energy computed with respect to an isolated oxygen atom in the triplet state is 9.4 eV.

On structural, optical and dielectric properties of zinc aluminate nanoparticles

Zinc aluminate nanoparticles with average particle size of 40 nm were synthesized using a sol–gel combustion method. X-ray diffractometry result was analysed by Rietveld refinement method to establish the phase purity of the material. Different stages of phase formation of the material during the synthesis were investigated using differential scanning calorimetry and differential thermogravimetric analysis. Particle size was determined with transmission electron microscopy and the optical bandgap of the nanoparticles was determined by absorption spectroscopy in the ultraviolet-visible range. Dielectric permittivity and a.c. conductivity of the material were measured for frequencies from 100 kHz to 8 MHz in the temperature range of 30–120◦C. The presence of Maxwell– Wagner type interfacial polarization was found to exist in the material and hopping of electron by means of quantum mechanical tunneling is attributed as the reason for the observed a.c. conductivity

Studies on scattering and thermodynamics of black holes in f(R) theory and Einstein's theory

One of the interesting consequences of Einstein's General Theory of Relativity is the black hole solutions. Until the observation made by Hawking in 1970s, it was believed that black holes are perfectly black. The General Theory of Relativity says that black holes are objects which absorb both matter and radiation crossing the event horizon. The event horizon is a surface through which even light is not able to escape. It acts as a one sided membrane that allows the passage of particles only in one direction i.e. towards the center of black holes. All the particles that are absorbed by black hole increases the mass of the black hole and thus the size of event horizon also increases. Hawking showed in 1970s that when applying quantum mechanical laws to black holes they are not perfectly black but they can emit radiation. Thus the black hole can have temperature known as Hawking temperature. In the thesis we have studied some aspects of black holes in f(R) theory of gravity and Einstein's General Theory of Relativity. The scattering of scalar field in this background space time studied in the first chapter shows that the extended black hole will scatter scalar waves and have a scattering cross section and applying tunneling mechanism we have obtained the Hawking temperature of this black hole. In the following chapter we have investigated the quasinormal properties of the extended black hole. We have studied the electromagnetic and scalar perturbations in this space-time and find that the black hole frequencies are complex and show exponential damping indicating the black hole is stable against the perturbations. In the present study we show that not only the black holes exist in modified gravities but also they have similar properties of black hole space times in General Theory of Relativity. 2 + 1 black holes or three dimensional black holes are simplified examples of more complicated four dimensional black holes. Thus these models of black holes are known as toy models of black holes in four dimensional black holes in General theory of Relativity. We have studied some properties of these types of black holes in Einstein model (General Theory of Relativity). A three dimensional black hole known as MSW is taken for our study. The thermodynamics and spectroscopy of MSW black hole are studied and obtained the area spectrum which is equispaced and different thermo dynamical properties are studied. The Dirac perturbation of this three dimensional black hole is studied and the resulting quasinormal spectrum of this three dimensional black hole is obtained. The different quasinormal frequencies are tabulated in tables and these values show an exponential damping of oscillations indicating the black hole is stable against the mass less Dirac perturbation. In General Theory of Relativity almost all solutions contain singularities. The cosmological solution and different black hole solutions of Einstein's field equation contain singularities. The regular black hole solutions are those which are solutions of Einstein's equation and have no singularity at the origin. These solutions possess event horizon but have no central singularity. Such a solution was first put forward by Bardeen. Hayward proposed a similar regular black hole solution. We have studied the thermodynamics and spectroscopy of Hay-ward regular black holes. We have also obtained the different thermodynamic properties and the area spectrum. The area spectrum is a function of the horizon radius. The entropy-heat capacity curve has a discontinuity at some value of entropy showing a phase transition.

Polarisation von Licht im Physikunterricht : ein Elementarisierungsansatz zur Einführung in quantenphysikalische Begriffe und Prinzipien

In der vorliegenden Arbeit wird ein Unterrichtskonzept für die gymnasiale Oberstufe beschrieben, das anhand der Polarisationseigenschaft des Lichts von der Beobachtung ausgehend einen Zugang zur Quantenphysik ermöglicht. Die Unterrichtsinhalte bauen so aufeinander auf, dass ein "harter Bruch" zwischen der klassischen und der quantenphysikalischen Beschreibung von Licht vermieden wird. Das methodische Vorgehen des Unterrichtskonzeptes führt vom Phänomen ausgehend zu quantitativen Experimenten hin zu einer Einführung in quantenphysikalische Begriffe und Prinzipien. Dabei bildet der elektrische Feldvektor die Verknüpfung zwischen der klassischen und der quantenphysi-kalischen Beschreibung der Polarisationsexperimente, in dem er zunächst die Polarisationsexperimente beschreibt und im weiteren Verlauf des Unterrichtsganges als Wahrscheinlichkeitsamplitude gedeutet wird. Die Polarisation von Licht wird zu Beginn des Unterrichtsganges im Rahmen eines fächerübergreifenden Kontextes eingeführt, wobei die Navigation der Insekten nach dem polarisierten Himmelslicht als Einstieg dient. Die Erzeugung und die Eigen-schaften von polarisiertem Licht werden anhand von einfachen qualitativen Schüler- und Demonstrationsexperimenten mit Polarisationsfolien erarbeitet. Das Polarisationsphänomen der Haidinger-Büschel, das bei der Beobachtung von polarisiertem Licht wahrgenommen werden kann, ermöglicht eine Anbindung an das eigene Erleben der Schülerinnen und Schüler. Zur Erklärung dieser Experimente auf der Modellebene wird der elektrische Feldvektor und dessen Komponentenzerlegung benutzt. Im weiteren Verlauf des Unterrichtsganges wird die Komponentenzerlegung des elektrischen Feldvektors für eine quantitative Beschreibung der Polarisationsexperimente wieder aufgegriffen. In Experimenten mit Polarisationsfiltern wird durch Intensitätsmessungen das Malussche Gesetz und der quadratische Zusammenhang zwischen Intensität und elektrischem Feldvektor erarbeitet. Als Abschluss der klassischen Polarisationsexperimente wird das Verhalten von polarisiertem Licht bei Überlagerung in einem Michelson-Interferometer untersucht. Das in Abhängigkeit der Polarisationsrichtungen entstehende Interferenzmuster wird wiederum mit Hilfe der Komponentenzerlegung des elektrischen Feldvektors beschrieben und führt zum Superpositionsprinzip der elektrischen Feldvektoren. Beim Übergang zur Quantenphysik werden die bereits durchgeführten Polarisationsexperimente als Gedankenexperimente in der Photonenvorstellung gedeutet. Zur Beschreibung der Polarisation von Photonen wird der Begriff des Zustandes eingeführt, der durch die Wechselwirkung der Photonen mit dem Polarisationsfilter erzeugt wird. Das Malussche Gesetz wird in der Teilchenvorstellung wieder aufgegriffen und führt mit Hilfe der statistischen Deutung zum Begriff der Wahrscheinlichkeit. Bei der Beschreibung von Interferenzexperimenten mit einzelnen Photonen wird die Notwendigkeit eines Analogons zum elektrischen Feldvektor deutlich. Diese Betrachtungen führen zum Begriff der Wahrscheinlichkeitsamplitude und zum Superpositionsprinzip der Wahrscheinlichkeitsamplituden. Zum Abschluss des Unterrichtsganges wird anhand des Lokalisationsproblems einzelner Photonen das Fundamentalprinzip der Quantenphysik erarbeitet.

GaInAsP-basierende Resonatorstrukturen

Physikalische Grundlagenforschung und anwendungsorientierte physikalische Forschung auf den Gebieten nanoskaliger kristalliner und amorpher fester Körper haben in vielfacher Weise eine große Bedeutung. Neben dem Verständnis für die Struktur der Materie und die Wechselwirkung von Objekten von der Größe einiger Atome ist die Erkenntnis über die physikalischen Eigenschaften nanostrukturierter Systeme von hohem Interesse. Diese Forschung eröffnet die Möglichkeit, die mit der Mikroelektronik begonnene Miniaturisierung fortzusetzen und wird darüber hinaus neue Anwendungsfelder eröffnen. Das Erarbeiten der physikalischen Grundlagen der Methoden zur Herstellung und Strukturierung ist dabei zwingend notwendig, da hier Wirkungsprinzipien dominieren, die erst bei Strukturgrößen im Nanometerbereich auftreten oder hinreichend stark ausgeprägt sind. Insbesondere Halbleitermaterialien sind hier von großem Interesse. Die in dieser Arbeit untersuchten Resonatorstrukturen, die auf dem kristallinen Verbindungshalbleitermaterial GaInAsP/InP basieren, erschließen wichtige Anwendungsfelder im Bereich der optischen Datenübertragung sowie der optischen Sensorik. Hergestellt wird das Halbleitermaterial mit der Metallorganischen Gasphasenepitaxie. Die experimentell besimmten Kenngrößen lassen Rückschlüsse auf die Güte der Materialien, die quantenmechanischen Wirkungsprinzipien und die Bauelementcharakteristik zu und führen zu optimal angepassten Kristallstrukturen. Auf Basis dieser optimierten Materialien wurde ein durchstimmbarer Fabry-Perot-Filter hergestellt, der aus einer Kombination aus InP-Membranen und Luftspalten besteht und elektromechanisch aktuiert werden kann. Das GaInAsP dient hierbei als wenige hundert nm dicke Opferschicht, die ätztechnisch hochselektiv beseitigt wird. Die Qualität der Grenzflächen zum InP ist entscheidend für die Qualität der freigeätzten Kavitäten und damit für die mechanische Gesamtstabilität der Struktur. Der in dieser Arbeit beschriebene Filter hat eine Zentralwellenlänge im Bereich von 1550 nm und weist einen Durchstimmbereich von 221 nm auf. Erzielt wurde dieser Wert durch ein konsistentes Modell der wirkenden Verspannungskomponenten und einer optimierten epitaktischen Kontrolle der Verspannungsparameter. Das realisierte Filterbauelement ist vielversprechend für den Einsatz in der optischen Kommunikation im Bereich von WDM (wavelength division multiplexing) Anwendungen. Als weitere Resonatorstrukur wurde ein Asymmetrisch gekoppelter Quantenfilm als optisch aktives Medium, bestehend aus GaInAsP mit variierender Materialkomposition und Verspannung, untersucht, um sein Potential für eine breitbandige Emission zu untersuchen und mit bekannten Modellen zu vergleichen. Als Bauelementdesign wurde eine kantenemittierende Superlumineszenzleuchtdiode gewählt. Das Ergebnis ist eine Emissionskurve von 100 nm, die eine höhere Unabhängigkeit vom Injektionsstrom aufweist als andere bekannte Konzepte. Die quantenmechanischen Wirkungsprinzipien - im wesentlichen die Kopplung der beiden asymmetrischen Potentialtöpfe und die damit verbundene Kopplung der Wellenfunktionen - werden qualitativ diskutiert. Insgesamt bestätigt sich die Eignung des Materials GaInAsP auch für neuartige, qualitativ höchst anspruchsvolle Resonatorstrukturen und die Bedeutung der vorgestellten und untersuchten Resonatorkonzepte. Die vorgestellten Methoden, Materialien und Bauelemente liefern aufgrund ihrer Konzeption und der eingehenden experimentellen Untersuchungen einen Beitrag sowohl zu den zugrunde liegenden mechanischen, optoelektronischen und quantenmechanischen Wirkungsprinzipien der Strukturen, als auch zur Realisierung neuer optoelektronischer Bauelemente.

Finite element method for the accurate solution of diatomic molecules

We present the Finite-Element-Method (FEM) in its application to quantum mechanical problems solving for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations of molecules like N_2 and C0 have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10_-8 a.u., which is demonstrated for N_2.

Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method

We present the finite-element method in its application to solving quantum-mechanical problems for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations for molecules like N_2 and CO are presented. The accuracy achieved with fewer than 5000 grid points for the total energies of these systems is 10^-8 a.u., which is about two orders of magnitude better than the accuracy of any other available method.

Femtosecond time-resolved molecular multiphoton ionization and fragmentation of Na_2

We present a comparison between experimental and theoretical results for pump/probe multiphoton ionizing transitions of the sodium dimer, initiated by femtosecond laser pulses. It is shown that the motion of vibrational wavepackets in two electronic states is probed simultaneously and their dynamics is reflected in the total Na^+_2 ion signal which is recorded as a function of the time delay between pump and probe pulse. The time dependent quantum calculations demonstrate that two ionization pathways leading to the same final states of the molecularion exist: one gives an oscillating contribution to the ion signal, the other yields a constant background. From additional measurements of the Na^+ -transient photofragmentation spectrum it is deduced that another ionization process leading to different final ionic states exists. The process includes the excitation of a doubly excitedbound Rydberg state. This conclusion is supported by the theoretical simulation.

Theoretical study of magnetism, structure and chemical order in transition-metal alloy clusters

Research on transition-metal nanoalloy clusters composed of a few atoms is fascinating by their unusual properties due to the interplay among the structure, chemical order and magnetism. Such nanoalloy clusters, can be used to construct nanometer devices for technological applications by manipulating their remarkable magnetic, chemical and optical properties. Determining the nanoscopic features exhibited by the magnetic alloy clusters signifies the need for a systematic global and local exploration of their potential-energy surface in order to identify all the relevant energetically low-lying magnetic isomers. In this thesis the sampling of the potential-energy surface has been performed by employing the state-of-the-art spin-polarized density-functional theory in combination with graph theory and the basin-hopping global optimization techniques. This combination is vital for a quantitative analysis of the quantum mechanical energetics. The first approach, i.e., spin-polarized density-functional theory together with the graph theory method, is applied to study the Fe$_m$Rh$_n$ and Co$_m$Pd$_n$ clusters having $N = m+n \leq 8$ atoms. We carried out a thorough and systematic sampling of the potential-energy surface by taking into account all possible initial cluster topologies, all different distributions of the two kinds of atoms within the cluster, the entire concentration range between the pure limits, and different initial magnetic configurations such as ferro- and anti-ferromagnetic coupling. The remarkable magnetic properties shown by FeRh and CoPd nanoclusters are attributed to the extremely reduced coordination number together with the charge transfer from 3$d$ to 4$d$ elements. The second approach, i.e., spin-polarized density-functional theory together with the basin-hopping method is applied to study the small Fe$_6$, Fe$_3$Rh$_3$ and Rh$_6$ and the larger Fe$_{13}$, Fe$_6$Rh$_7$ and Rh$_{13}$ clusters as illustrative benchmark systems. This method is able to identify the true ground-state structures of Fe$_6$ and Fe$_3$Rh$_3$ which were not obtained by using the first approach. However, both approaches predict a similar cluster for the ground-state of Rh$_6$. Moreover, the computational time taken by this approach is found to be significantly lower than the first approach. The ground-state structure of Fe$_{13}$ cluster is found to be an icosahedral structure, whereas Rh$_{13}$ and Fe$_6$Rh$_7$ isomers relax into cage-like and layered-like structures, respectively. All the clusters display a remarkable variety of structural and magnetic behaviors. It is observed that the isomers having similar shape with small distortion with respect to each other can exhibit quite different magnetic moments. This has been interpreted as a probable artifact of spin-rotational symmetry breaking introduced by the spin-polarized GGA. The possibility of combining the spin-polarized density-functional theory with some other global optimization techniques such as minima-hopping method could be the next step in this direction. This combination is expected to be an ideal sampling approach having the advantage of avoiding efficiently the search over irrelevant regions of the potential energy surface.

Mapping antimalarial pharmacophores as a useful tool for the rapid discovery of drugs effective in vivo: design, construction, characterization, and pharmacology of metaquine

Resistant strains of Plasmodium falciparum and the unavailability of useful antimalarial vaccines reinforce the need to develop new efficacious antimalarials. This study details a pharmacophore model that has been used to identify a potent, soluble, orally bioavailable antimalarial bisquinoline, metaquine (N,N'-bis(7-chloroquinolin-4-yl)benzene-1,3-diamine) (dihydrochloride), which is active against Plasmodium berghei in vivo (oral ID50 of 25 mu mol/kg) and multidrug-resistant Plasmodium falciparum K1 in vitro (0.17 mu M). Metaquine shows strong affinity for the putative antimalarial receptor, heme at pH 7.4 in aqueous DMSO. Both crystallographic analyses and quantum mechanical calculations (HF/6-31+G*) reveal important regions of protonation and bonding thought to persist at parasitic vacuolar pH concordant with our receptor model. Formation of drug-heme adduct in solution was confirmed using high-resolution positive ion electrospray mass spectrometry. Metaquine showed strong binding with the receptor in a 1: 1 ratio (log K = 5.7 +/- 0.1) that was predicted by molecular mechanics calculations. This study illustrates a rational multidisciplinary approach for the development of new 4-aminoquinoline antimalarials, with efficacy superior to chloroquine, based on the use of a pharmacophore model.