Fully-microscopic No-core Shell Model (NCSM) calculations of all stable s and p shell nuclei are used to determine realistic NN interaction JISP16 describing not only the two-nucleon data but the binding energies and spectra of nuclei with A {le} 16 as well. The JISP16 interaction, providing rapid convergence of the NCSM calculations, is obtained in an ab ...

We outline two complementary approaches based on the no core shell model (NCSM) and present recent results. In the ab initio approach, nuclear properties are evaluated with two-nucleon (NN) and three-nucleon interactions (TNI) derived within effective field theory (EFT) based on chiral perturbation theory (ChPT). Fitting two available ...

We outline the ab initio no core shell model and present recent results. Nuclear properties are evaluated with two-nucleon (NN) and three-nucleon interactions (TNI) derived within effective field theory (EFT) based on chiral perturbation theory (ChPT). Fitting two available parameters of the TNI generates good descriptions of light nuclei. In another effort, referred to as the ...

... nightmares for traditional quantum chemical approaches for optimizing structures of such ... an unbiased manner with ab initio forces. ...

Two approaches for directly computing a molecular heat of formation based on sophisticated ab initio

... Rydberg I 'Flu state. Demoulin and Jungen (1974) used an ab initio quantum chemical approach, but only at the SCF level ...

This paper presents a comparison of the ABS Rules approach for ship design to the recently developed LRFD Reliability Based Design approach. Three elements of the design process are used for comparison. These are the Bottom Plating Thickness, the Bottom L...

Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches.

... These protective anti-toxin (Ab1) antibodies are being used to induce ... RICIN, INDUCTION SYSTEMS, TOXINS AND ANTITOXINS, AMINO ACIDS ...

... (U) DEVELOPMENT OF EFFECTIVE QUANTUM CHEMICAL METHOD FOR ... array of semiempirical approaches and ab initio calculations followed ...

... type of approach, one first solves the electronic part of the Schroedinger equation in the Born-Oppenheimer approximation, mapping out the ...

... the potential energy surface provided by modern electronic structure ... screening approach, to determine the equilibrium geometry and composition ...

-body mul- tipartitioning perturbation theory MPPT ,9 which seems to be more adequate for the description. Ab initio finite-field MPPT transition dipole moment functions obtained with the two atomic basis ( em PSZ ) and KN--Ref. 7 ( em KN ); b ab initio calculated in the present work FF-MPPT, ab present

a wave moving at speed AB AB AB kk v - - = �� . The rate at which vehicles pass this wave, �AB, can Cumulative Number of Vehicles TimeTime Time Time B (t)C D (t)AD (t)A tAB tABtBC (b) (d)(c) (a) D '(t)A D '(t the time and distance that vehicles spend in a queue upstream of a bottleneck. ...

We have produced a chimeric antibody (Ab) in which metallothionein, a well-characterized biological chelator of metals, was genetically fused to the F(ab') domain of the S107 Ab heavy chain. Coexpression with the Ab light chain that conveys specificity for the synthetic antigen phosphocholine was achieved in ...

1We appreciate the generosity and insight of Ron Lee and Nan Li for help in understanding their approach and the demographic literature in general. Many thanks also to John Wilmoth for very helpful comments.

Goals of this program are to answer the fundamental scientific questions for the development of an effective approach for delivering radiation therapy to cancer on antibody-based radiopharmaceuticals. The following list consists of highlights of developments from our program: documented therapeutic response of lymphoma in patients receiving radioimmunotherapy; development and ...

We develop and apply an ab-initio approach to nuclear structure. Starting with the NN interaction, that fits two-body scattering and bound state data, and adding a theoretical NNN potential, we evaluate nuclear properties in a no-core approach. For presen...

Technical comments are provided to the Air and waste Management Associations AB-3 committee for potential inclusion into the committee's comments to be made at EPA's 8th Conference on Air Quality Modeling. Computational Fluid Dynamics (CFD) simulations can model specific cases wh...

There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) predicts low-lying levels in p-shell nuclei. It is a chall...

Two genes were identified in Bacillus thuringiensis Berliner (Bt) that code for the proteins that comprise a Cry34Ab1/Cry35Ab1 binary insecticidal crystal protein. Maize, Zea mays L., plants have been transformed to express the Cry34Ab1/Cry35Ab1 proteins, and as a result, these plants are resistant to attack by ...

An ab initio centroid molecular dynamics (CMD) method is developed by combining the CMD method with the ab initio molecular orbital method. The ab initio CMD method is applied to vibrational dynamics of diatomic molecules, H2 and HF. For the H2 molecule, the temperature dependence of the peak frequency of the vibrational spectral ...

CryAB and HSPB2 are small heat shock proteins constitutively expressed in the heart. CryAB protects cytoskeletal organization and intermediate filament assembly; the functions of HSPB2 are unknown. The promoters of CryAB and HSPB2 share regulatory elements, making identifying their separate functions difficult. Here, using a genetic ...

... An Evidence-based Approach to the Management of ... Chairman, 1992 - 1995 Physicians Practice Group, 1995 ... 1. Agency: Pfizer Pharmaceuticals Title: Non-Comparative ...

... depression and serious thymic atrophy at high and low doses in ab� chicks, whereas no such effect was ... ...

Research progress on an alternative method to ab initio variational and perturbative approaches for the electronic structure of molecules is described. Progress in the report year on the evaluation of (1) molecular properties, (2) energy derivatives with ...

on "Quantum Chemical Calculation of the Equilibrium Structures of Small ... based on the application of ab initio quantum mechanical approaches. This ...

... fuels requires an interdisciplinary approach involving ab initio modeling, synthesis ... value of high speed video and quantum chemical calculations to ...

based on the application of ab initio quantum mechanical approaches. This ... work will be appearing in the International Journal of Quantum Chemistry. (2) ...

The object of this research is to characterize the energetics, spectroscopic properties, and elementary chemical reactions of molecular ions. The approach used will exploit recent developments in ab initio molecular quantum mechanics. Some of the systems ...

... For a, b e S, ab = up{r. E Other Logics Sxi a and z > b}. by Semi-Boolean algebras differ from Boolean alge. ...

................................................................................ 36 5. Glyoxal as a source of organic aerosol

... 5 This would be a powerful approach for simultaneously detect- specific detection of mAbs to the human autoantigen U 1 A (a ing and screening ...

Using a theoretical quantum chemical approach, we .... completion of the ab initio calculation of the Rydberg and valence potential ...

Monoclonal antibodies (mAbs) are attractive vehicle so far targeting radiation to tumors because of their ability to react specifically with molecular determinants that are either uniquely expressed or over expressed on cancer cells. However, the clinical impact of labeled mAb is hampered by loss of the label from the mAb in vivo and ...

The use of bifunctional chelate such as the cyclic anhydride of DTPA for radiolabeling antibodies (Abs) may lead to homopolymerization, and intra- or intermolecular cross-linking, with resulting denaturation and decrease immunoreactivity of Abs. The authors, therefore, investigated the use of heterobifunctional reagents, whereby one group selectively ...

Little is known about the prevalence of Balamuthia mandrillaris amoebae and Balamuthia amoebic encephalitis in Africa. As an approach, relative concentrations of amoebae-binding serum antibodies (Ab) were assessed by flow cytometry using formaldehyde-fixed B. mandrillaris, Acanthamoeba lenticulata 72-2 and Acanthamoeba castellanii 1BU amoebae for specific ...

We have calculated the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two steps. In the first step, we simulate a large coexisting solid and liquid system by the classical embedded-atom method potential and obtain an approximate melting temperature. In the second step, we compute the ...

The authors study analytically the approach to equilibrium in a simple zero-temperature model for phase separation in a binary alloy, in which nearest neighbor interchange can occur only if the portion of AB bonds is thereby decreased. The approach to equilibrium is found analytically. Because of the existence of infinitely many ...

AU (1 AU = 149.6 million km). Closest Closest H Approx. Orbital Semimajor Orbital Asteroid Approach Approach Abs. Diameter Period Axis Orbital Inclination Number Number and...

The molecular cluster model approach for the description of processes at surface is presented. It involves using finite clusters which contain surface atoms interacting with atomic or molecular adsorbates. Accurate ab initio wavefunctions can be obtained ...

Ballistic conductance of Ni nanowire with a magnetization reversal Alexander Smogunov a,b,*, Andrea The approach proposed by Choi and Ihm for calculating the ballistic conductance of open quantum systems the ballistic conductance to the total transmission coefficient at the Fermi energy. The scattering approach has

An Algebraic Approach to Abstraction in Reinforcement Learning Balaraman Ravindran and Andrew G the ability to form and manipulate useful abstractions. In this article we outline elements of an algebraic approach to abstraction that builds on early research on the algebraic theory of ab- stract automata

A Molecular Dynamics Approach to the Structural Characterization of Amyloid Aggregation M. Cecchini the sequence of the Alzheimer's amyloid-b peptide (Ab42) is found to be highly heterogeneous with a maximum rights reserved. Keywords: amyloid; Alzhemer's disease; prion; protein aggregation; site- directed

PurposeTo compare the test-retest reliability, convergent validity, and overall feasibility/usability of activity-based (AB) and time-based (TB) approaches for obtaining self-reported moderate-to-vigorous physical activity (MVPA) from adolescents.MethodsAdolescents (206 females and 114 males) completed two 3-d physical activity recalls using the ...

The magnetic signals emitted by a moving A-B interface are calculated using the spin hydrodynamic theory and the general boundary conditions at the A-B interface. Most experimental observations are well accounted for. The authors especially find the following behavior for the excess magnetization: (i) It vanishes if the interface velocity u is below a ...

In this paper we review the existing theoretical literature on hydrogen storage in single-walled carbon nanotubes. The importance of theoretical simulations for understanding the adsorption procedure and for improving the storage capacity of these nano-materials is underlined. We report two different categories of theoretical approach used for this purpose, i.e. classical ...

In this work we discuss the summation of the Parquet class of diagrams within Green�s function theory as a possible framework for ab initio nuclear structure calculations. The theory is presented and some numerical details are discussed, in particular the approximations employed. We apply the Parquet method to a simple model, and compare our results with those from an exact ...

A curvilinear coordinate system for AB(3) fragments is given. The corresponding exact kinetic energy operator is derived and a series of simpler, progressively more approximate kinetic energy operators are suggested. The operators are tailored for quantum dynamics simulations using the multiconfigurational time-dependent Hartree approach. It is outlined ...

Common strategy for diagnostics with quantum dots (QDs) uses the specificity of monoclonal antibodies (mAb) for targeting. However QD-mAbs conjugates are not always well suited for this purpose due to their large size. Here, we engineered ultra-small nanoprobes through oriented conjugation of QDs with 13-kDa single-domain antibodies ...

Purpose of reviewThis report summarizes emerging clinical and preclinical data pertaining to the use of CCR5 monoclonal antibodies (mAbs) as therapies for HIV-1 infection. The epitope specificity of CCR5 mAbs is discussed in relation to its critical impact on antiviral activity and CCR5 antagonism. We compare and contrast mAbs and ...

Semiconductor quantum dots (QDs) are proved to be unique fluorescent labels providing excellent possibilities for high-throughput detection and diagnostics. To explore in full QDs' advantages in brightness, photostability, large Stokes shift, and tunability by size fluorescence emission, they should be rendered stable in biological fluids and tagged with the target-specific capture molecules. ...

Considerable research has examined the contrasting predictions of configural and elemental associative accounts of learning. One of the simplest methods to distinguish between these approaches is the summation test, in which the associative strength of a novel compound (AB) made of two separately-trained cues (A+ and B+) is examined. The configural view ...

The purpose of this briefing paper is to review common approaches to performance evaluation in accountability systems, in order to recommend a workable approach for California Community colleges, as the system seeks to meet the requirements of district-level accountability required by AB 1417. The recommendations within this paper ...

Topology of Chemical Reaction Networks Christoph Flamm a,b , and Peter F. Stadler a 87501, USA Key words: chemical reaction networks, chemical organization theory, graph rewrite, closure for mathematical and algorithmic approaches. Large chemical reaction networks have been studied extensively

A time-dependent wave-packet approach is presented for the quantum dynamics study of the AB+CDE reaction system for zero total angular momentum. A seven-degree-of-freedom calculation is employed to study the chemical reaction of H2+C2H yields H + C2H2 by ...

Molecular orbital calculations on the nickel pentamer cluster were carried out using ab initio methods as well as density functional methods. The molecular orbital cluster approach using effective core potentials (ECP) was used for the ab initio calculati...

The use of damping functions to correct the multipole expansion at short-range is explored. Damping functions for the terms in the multipole expansion can be determined ab initio as a linear combination of analytic functions of the separation between sites, but there are additional short-range terms that have different angular dependence. The approach ...

Distillation Absorption 2010 A.B. de Haan, H. Kooijman and A. G�rak (Editors) All rights reserved solution the operating line approaches the equilibrium curve at the top and bottom of the absorber while energy requirements for a wide variety of distillation processes, including feed pinched, saddle pinched

An approach is presented for the evaluation of the two distinct types of one-electron integrals arising from the ab initio pseudopotentials introduced by Kahn and Goddard. The integrals are shown to reduce to a sum over products of angular and radial integrals, the latter being approximated by power and asymptotic series combined with appropriate recursion ...

is much more complicated than the charge order first proposed by Verwey. Some experiments claim- interaction corrected local spin-density SIC-LSD approxi- mation to Fe3O4 . The SIC-LSD method allows the ab68 054415-1 #12;ground of the SIC-LSD approach. In Sec. III, the technical and computational details

We calculate ab initio values of tight-binding parameters for the f- electron metal Ce and various phases of Si, from local-density functional one-electron Hamiltonian and overlap matrix elements. Our approach allows us to unambiguously test the validity of the common minimal basis and two-center approximations as well as to determine the degree of ...

The barriers to internal rotation about the N-C bond of formamide and the formanide-H2O complex have been examined by ab initio quantum chemistry methods. Both selfconsistent field and correlated approaches have been utilized to determine the geometries, ...

The electron transfer (ET) properties of 10- and 12-vertex carboranes are investigated by the ab initio Hartree-Fock method within the Marcus-Hush (MH) two-state model and the Koopman theorem (KT) approach. The calculated value of the ET coupling matrix e...

Progress toward a highly convergent, asymmetric synthesis of brevenal is reported. Construction of the AB-ring and E-ring cyclic ether fragments was achieved through asymmetric alkylation/ring-closing metathesis strategies. A Horner-Wadsworth-Emmons olefination was used in a key bond-forming step to couple the advanced cyclic fragments and enable rapid access to the ...

the Kuviasungnerk and Kangeiko T-shirt from 2008: "Because the University of Chicago just isn't intense enough-looking, intelligent, rich women approach me, which just reinforces that economics is the dismal science." "I have one, Class of 2010. Row 2. Ted Cohen, AB'62, professor of philosophy; Bill Michel, AB'92, MBA'08, associate

Glycoprotein (gp) 140, the EBV/C3dR of B lymphocytes, is a membrane site involved in human cell regulation. To analyze the specificities of the binding sites for EBV and for C3d on the gp 140 molecule, two distinct approaches were used. First, anti-EBV/C3dR mAb were prepared against highly purified EBV/C3dR. Nine anti-EBV/C3dR mAb were ...

The Gram-negative coccobacillus Acinetobacter baumannii (Ab) has become an increasingly prevalent cause of hospital-acquired infections during the last two decades primarily resulting in pneumonia and complicated infections, including wound infections in troops injured in Afghanistan and Iraq. Moreover, the majority of clinical Ab isolates display ...

The study of the ductile B2, CsCl-type AB intermetallic compounds has been expanded over the past few years in order to determine the underlying principles that account for their ductility. Using a global semi-empirical alloy theory approach together with first-principles band theory, we show that absence of d-band electrons near the Fermi level accounts ...

An approach is developed to enhance sampling for ab initio Monte Carlo and ab initio path integral Monte Carlo calculations of molecular clusters by utilizing an approximate potential as a guide to move in the configuration space more efficiently. The interpolated potential energy obtained by the moving least-squares method is used as ...

PURPOSE: This review describes different autoantibodies that are associated to systemic sclerosis disease, in presenting their interest for the diagnosis and prognosis, and suggests an immunologic diagnosis approach. The systemic sclerosis (SSc) is characterized by variant specific autoantibodies (autoAbs). More than 90% of SSc cases have antinuclear ...

Ammonia borane (NH(3)BH(3), AB) is an intriguing molecular crystal with an extremely high hydrogen capacity and moderate thermal stability. In the present study, we show a simple but effective approach for destabilizing AB for promoted hydrogen release at moderate temperatures. It is found that mechanically milling with magnesium ...

Quantum mechanical-based (or ab initio) methods are used to predict the stability properties of materials although their application is limited to relatively simple systems in terms of structures and number of alloy components. However thermodynamics of complex multi-component alloys requires a more versatile approach afforded within the CALPHAD formalism. ...

Although monoclonal antibody (mAb)-mediated immunotherapy of cancer has been proven to be feasible for clinical use, success rates until now have been disappointing. One reason for this might be the overexpression of membrane-bound complement regulatory proteins (mCRPs) by tumour cells. As complement activation is an important effector mechanism induced by therapeutic ...

The methodology of nonempirical ab initio quantum mechanical calculations is reviewed as applied to the field of mineral surface chemistry and water-rock geochemical kinetics. The ab initio treatment of adsorption deals with the covalent forces between surface atoms and molecules either in solution or in the gas phase. This new information on the bonding ...

The emergence of Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) led to a rapid response not only to contain the outbreak but also to identify possible therapeutic interventions, including the generation of human monoclonal antibodies (hmAbs). hmAbs may be used therapeutically without the drawbacks of chimeric or animal Abs. ...

Characterization of leukocytes is an integral part of blood analysis and blood-based diagnostics. In the present paper we combine lensless holographic imaging with antibody microarrays for rapid and multiparametric analysis of leukocytes from human blood. Monoclonal antibodies (Abs) specific for leukocyte surface antigens (CD4 and CD8) and cytokines (TNF-?, IFN-?, IL-2) were ...

A method for determining the ratio of DTPA molecules attached per molecule of Ab was developed and used to examine the immunoreactivity of different Abs as a function of the amount of incorporated DTPA. The bicyclic anhydride of DTPA(2-C-14)acetic acid (BADTPA-C-14) was synthesized by reacting DTPA(2-C-14)acetic acid (1mCi/mmo1) and acetic anhydride. ...

Chasing water on Mars: A geochemical approach using martian meteorites ... Fractionation of Transition Metal Isotopes .... Evolution of biocomplexity from an ancient autotrophic lineage ... Isolation of psychrophilic microorganisms ... The Evolution of Desiccation Tolerance in Cyanobacteria ...

The recently introduced theory of self-consistent electron pairs is shown to be a viable computational method for the determination of ab initio correlated molecular wavefunctions. Features of this method over conventional approaches are presented includi...

The dissociative recombination (DR) of the AB(+) molecular ion with an electron has been shown to be an important component in the detailed interpretation of planetary ionosphere data. A first principles theoretical approach is developed for calculating t...

One of the key problems in Al text organization. A poorly organized text can be unreadable or even misleading. Two Al approaches to text organization are compared: McKeown's TEXT system and Rhetorical Structure Theory (RST). They share many assumptions ab...

Progress is reported in development, implementation, and application of a spectral method for ab initio studies of the electronic structure of matter. In this approach, antisymmetry restrictions are enforced subsequent to construction of the many-electron...

Progress is reported in development, implementation, and application of a spectral method for ab initio studies of the electronic structure of matter. In this approach, antisymmetry restrictions are enforced subsequent to construction of the many-electron...

Nineteen papers and three summary sessions (theoretical, simulation codes, and experimental approach) are presented on the effects of space charge in linear accelerators. A separate abstract was prepared for each paper for inclusion in Energy Research Abs...

Temperature and size considerations of the tube fin space radiator were characterized by charts and equations. An approach of accurately assessing rejection capability commensurate with a phase A/B level output is reviewed. A computer program, based on Ma...

Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a spe...

The application of ab initio quantum mechanical approaches in the study of metal atom clusters requires simplifying techniques that do not compromise the reliability of the calculations. Various aspects of the implementation of the effective core potentia...

A unified summary is presented of the mathematical approach developed by McDowell for employing perturbation theory to correct for basis-set incompleteness in ab initio SCF calculations. Revised expressions for the corrections to the wavefunction both in ...

To fully elucidate the action of crustacean hormones, or their agonists, on vitellogenesis and reproduction, it has become increasingly important to develop sensitive assays that indicate a stimulatory or inhibitory effect on easily measured endpoints. Because of the relative ab...

-body approaches, ab initio methods, the jellium model, dynamical mean-field theory, random phase approximation the list or to offer recommendations of additional books, contact K. Wilson, Editorial Assistant, MRS

LDA + DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the local densit...

The efficient development of hypergolic fuels requires an interdisciplinary approach involving ab initio modeling, synthesis, and experimental physical chemistry. Candidate molecules must exhibit hypergolic ignition delay times that are fast enough to war...

The efficient development of hypergolic fuels requires an interdisciplinary approach involving ab initio modeling, synthesis, and experimental physical chemistry. Candidate molecules must exhibit hypergolic ignition delay times that are fast enough to war...

Ab initio, the point reactor kinetics has been derivd systematically with an assumption of separation of neutron number density, into a shape-function and a time-function. The understanding of the actual approach of the phenomena is aimed at by a systemat...

The goal of this project is to elucidate the mechanism of estrogen receptor (ER) action through the identification of Proteins involved in ER signaling using a genetic approach. We have utilized the phenotype of a mutant ER (G400V ER), deficient in its ab...

Some of the approaches toward obtaining an understanding of alloy phase stability within the context of ab initio density functional theory are discussed. Recent results of calculations, using the concentration functional theory of Gyorffy and Stocks, of ...

The ab initio computational approach of distributed response analysis is used to quantify how electrons move across conjugated molecules in an electric field, in analogy to conduction. The method promises to be valuable for characterizing the conductive behavior of single molecules in electronic devices.

A risk assessment for intermittent, low-level exposure to asbestos requires personal breathing concentration data. Currently, activity-based sampling (ABS) is the preferred approach to measurement of a person�s inhalation exposure; i.e., asbestos structures per cubic centimeter ...

The work done in this paper is based on our earlier work on developing an extended Miedema model and then using it to downselect potential alloy systems. Our approach is to closely couple the semi-empirical methodologies to more accurate ab initio methods...

Ab initio electronic structure calculations are performed to support and to help interpret the experimental work reported in the proceeding manuscript. The CCSD(T) approach, in conjunction with a large basis set, is used to compute spectroscopic constants...

antibiotic. Following extraction and purification of abCPK, the compound will be subjected to structural the laboratory. New antibiotics to combat increasingly resistant pathogenic bacteria The search for new drugs between resistant pathogens and novel antibiotics. And despite all alternative (medicinal) approaches

... MgPc) and its radical anion doublet (MgPc-), using both ab-initio (6-13G**) and semiemperical (INDO/1) self-consistent field approaches. ...

?2 short tendon ?2 slack tendon ?2 film/tendon match. (a)-(b) slack tendons; (c)-(d) short tendons (structural lack-of-fit) ...

An MCSCF approach is used to study low lying excited electronic states of CN- and CN in vacuo and in point charge lattices. The latter simulate the electrostatic potential that renders excited states of CN- stable against autoionization in ionic lattices....

An MCSCF approach is used to study low lying excited electronic states of CN- and CN in vacuo and in point-charge lattices. The latter simulate the electrostatic potential that renders excited states of CN- stable against autoionization in ionic lattices....

A new approach for surface studies using the density functional formalism for structural determination and a first principles many-body theory for the quasiparticle surface state energies is discussed. The many-body calculation involves the evaluation of ...

Following remarks on the nature and limitations of ab initio solutions, recent advances in polyatomic electronic structure theory are discussed. The article closes with a discussion of the method of molecular-orbitals-ionic states. (Author)

This paper describes data diversity as an approach to fault-tolerant ...... (1) When either of the quantities (qA + qA5 + qAB) or (qA + qe + qA,B) is zero, ...

Monitoring the spontaneous antibody (Ab) response against a panel of relevant tumor-associated antigens (TAA) in cancer patients may provide useful information regarding the clinical status of cancer. However, current Ab detection approaches require the purification of recombinant proteins, which is often difficult to achieve. In order ...

We have developed an ab initio R-matrix-based approach for the time-dependent description of the multielectron response of complex atoms irradiated by intense ultrashort laser pulses. Ionization rates for Ar irradiated by intense 390 nm laser light are in excellent agreement with the most accurate rates available. The present approach ...

This contribution reviews a number of applications of the ab initio no-core shell model (NCSM) within nuclear physics and beyond. We will highlight a nuclear-structure study of the A = 12 isobar using a chiral NN + 3NF interaction. In the spirit of this workshop we will also mention the new development of the NCSM formalism to describe open channels and to ...

This paper describes an inexpensive practical approach for the automated computation of quench corrections in beta-scintillation experiments, using a table-top calculator. This approach applies a second-order fit, ax2 + bx + c = y, where x is the channel A/B ratio for known quench standards and y describes efficiency. There is ...

The investigators propose to develop a series of models using the Zheng and Heagerty partly conditional survival approach for modeling breast cancer risk as a function of time-varying covariates observed in the BCSC data and using these models to analyze data for the two proposals currently in queue (AB68KK and AB70KK). This will ...

The compression of Mg2SiO4, (?-forsterite, ?-wadsleyite and ?-ringwoodite) up to 24 GPa pressure is analysed with the help of two equation of state :first Birch-Murnaghan and second based on ab-initio pseudopotential approach. It is concluded that the EOS based on ab-initio pseudopotential approach show the ...

In this paper, we summarize some results of our ab initio simulations aimed at investigating the mechanism of the NC-AFM image contrast on semiconductor and metallic surfaces. We start with an introduction into the basic ideas behind the ab initio simulation process of the NC-AFM experimental results. Our simulations reveal that the interaction of a clean ...

We build an "all-electron" norm-conserving pseudopotential for boron which extends the use of ab initio molecular dynamics simulations up to 50 times the normal density rho0. This allows us to perform ab initio simulations of dense plasmas from the regime where quantum mechanical effects are important to the regime where semiclassical simulations based on ...

We build an 'all-electron' norm-conserving pseudopotential for boron which extends the use of ab initio molecular dynamics simulations up to 50 times the normal density {rho}{sub 0}. This allows us to perform ab initio simulations of dense plasmas from the regime where quantum mechanical effects are important to the regime where ...

We develop a new ab initio many-body approach capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. This approach preserves translational symmetry and ...

Irreversible chemical programming of monoclonal aldolase antibody (mAb) 38C2 has been accomplished with ?-lactam equipped targeting modules. A model study was first performed with ?-lactam conjugated to biotin. This conjugate efficiently and selectively modified the catalytic site lysine (LysH93) of mAb 38C2. We then conjugated a ?-lactam to a cyclic-RGD ...

The first approximation of the hyperspherical-expansion approach to nuclear nucleon number limit noting velocity dependent or independent potential abs The first approximation of the hyperspherical-expansion approach to nuclear bound states is discussed f...

For intermediate sized chemical systems the use of an auxiliary basis set (ABS) to fit the charge density provides a useful means of accelerating the performance of various quantum chemical methods. As a consequence much effort has been devoted to the design of various ABSs. This paper explores a fundamentally new approach where the ...

To date, no research has examined the AB degree through a state policy lens or has acknowledged the scope of involvement of 4-year colleges and universities. This omission limits current understanding of the AB degree as a potential contributor to the higher education system and to the nation's college completion agenda in particular. The primary goals of ...

Delayed and weak virus neutralizing antibody (nAb) responses represent a hallmark correlating not only with the establishment of persistent infection but also with unsuccessful vaccine development. Using a reverse genetic approach, we evaluated possible underlying mechanisms in 2 widely studied viral infection models. Swapping the glycoproteins (GPs) of ...

French hospitals are required to implement antibiotic stewardship programmes (ABS) to improve antibiotic use. We analysed the legal framework on ABS and assessed its impact on hospitals' ABS development in Southwestern France. For each official text, required measures, date of issue, means of control and incentives were analysed. ...

Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N/sub 2/ molecules for seven different N/sub 2/--N/sub 2/ orientations. The ab initio calculations were carried out using a (4s3p) contracted Gaussian basis set with and without 3d polarization functions. The larger ...

We discuss the application of the finite-element (FE) method to large-scale ab initio electronic-structure calculations in solids. The approach can be understood as an expansion method which uses a strictly local, piecewise-polynomial basis. Because the basis is polynomial in nature, the method is completely general and its convergence can be controlled ...

We describe large scale ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First, technical aspects of the methodology are reviewed, including the hybrid density functional theory (DFT) methods that are typically employed for the QM aspect of the calculations, and various approaches ...

In Reference 1, LLNL identified a failure to adequately implement an institutional commitment concerning administrative requirements governing the documentation of Safety Basis calculations supporting the Documented Safety Analysis (DSA) process for LLNL Hazard Category 2 and Category 3 nuclear facilities. The AB Section has discovered that the administrative requirements of ...

Recent years have seen tremendous effort in the development of approaches with which to obtain quantum mechanics/molecular mechanics (QM/MM) free energies for reactions in the condensed phase. Nevertheless, there remain significant challenges to address, particularly, the high computational cost involved in performing proper configurational sampling and, in particular, in ...

A critical first step for environmental risk assessment is problem formulation to identify environmental entities of concern and determinants of exposure that place these entities at risk. A conservative screening level approach was used to evaluate the potential risk to sensitive aquatic species from maize-expressed Cry1A(b) protein occurring in a ...

We present the activation of hydrogen release from AB by the presence of mechanically activated h�BN. Hydrogen is released at lower temperatures and the dehydrogenation is less exothermic than neat AB. This approach provides all the benefits of a light-weight scaffold without additional foreign contamination that might complicate ...

Mutalysin-II (mut-II) from Lachesis muta snake venom is an endopeptidase with hemorrhagic activity. A mAb against mutalysin-II that neutralized the hemorrhagic effect was produced previously. To identify the mAb epitopes, sets of 15-mer overlapping peptides covering the mut-II amino acid sequence were synthesized using the SPOT method and tested but failed ...

Due to technical limitations, little knowledge exists on the composition of Ag-specific polyclonal Ab responses. Hence, we here present a molecular analysis of two representative human Ab repertoires isolated by using a novel single-cell cloning approach. The observed genetic diversity among tetanus toxoid-specific plasma cells ...

We have measured the critical current density j{sub c} as a function of the orientation of a magnetic field in vicinal YBa{sub 2}Cu {sub 3}O{sub 7{minus}{delta}} films. When both field and Lorentz force lie within the ab plane, we observe a minimum in j{sub c} . At high temperatures, as the c -axis coherence length approaches the ab ...

The failure to correctly report two targets ("T[subscript 1]", "T[subscript 2]") that follow each other in close temporal proximity has been called the "attentional blink" (AB). The AB has, so far, mainly been studied using experimental approaches. The present studies investigated individual differences in AB ...

Aqueous biphasic systems (ABS) provide an alternative and efficient approach for the extraction, recovery and purification of biomolecules through their partitioning between two liquid aqueous phases. In this work, the ability of hydrophilic phosphonium-based ionic liquids (ILs) to form ABS with aqueous K(3)PO(4) solutions was ...

Abstract: Aqueous biphasic systems (ABS) provide an alternative and efficient approach for the extraction, recovery and purification of biomolecules through their partitioning between two liquid aqueous phases. In this work, the ability of hydrophilic phosphoniumbased ionic liquids (ILs) to form ABS with aqueous K3PO4 solutions was ...

The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, an analysis of the ...

At present there are two vastly different ab initio approaches to the description of the many-body dynamics: the density functional theory (DFT) and the functional integral (path integral) approaches. On one hand, if implemented exactly, the DFT approach can allow in principle the exact evaluation of arbitrary ...

Most therapeutic monoclonal antibodies (mAbs) licensed for human use or in clinical development are indicated for treatment of patients with cancer and inflammatory/autoimmune disease and as such, are designed to directly interact with the immune system. A major hurdle for the development and early clinical investigation of many of these immunomodulatory ...

To develop banana prawn (Fenneropenaeus merguiensis) aquaculture, the mechanism of ovarian maturation is under investigation. In a previous study, we reported the RpL10A protein as an ovarian maturation stimulator. To further investigate the function of RpL10A, we turned to the fruit fly (Drosophila melanogaster) to take advantage of the genetic tools available. Here, we elucidate the expression ...

The authors present a novel approach to the analysis of the normal state in-plane {sigma}{sub ab} and out-of-plane {sigma}{sub c} conductivities of anisotropic layered crystals such as oxygen deficient YBa{sub 2}Cu{sub 3}O{sub x}. It can be shown that the resistive anisotropy is determined by the ratio of the phase coherence lengths in the respective ...

Cell-mediated immunity involving CD8+ lymphocytes is effective in mediating rejection of murine mastocytoma cells bearing P815AB, a tumor-associated and self antigen showing similarity to tumor-specific shared antigens in humans. Although this antigen may act as an efficient target for class I-restricted responses in immunized mice, neither P815AB ...

Animal bioacoustics (AB) is a participant in ASACOS committee S3, Bioacoustics, and has one working group S3/WG90. However, standards that could be written for animals cut across committee boundaries, from development of terminology (S1), to specification of audiometric methods (S2), to hearing conservation programs (S12). From a biologist's perspective, there will be a ...

The theoretical principles underpinning the calculation of infrared spectra for condensed-phase systems in the context of ab initio molecular dynamics have been recently developed in literature. At present, most ab initio molecular dynamics calculations are restricted to relatively small systems and short simulation times. In this paper we devise a method ...

Therapeutic applications for mAbs have increased dramatically in recent years, but the large quantities required for clinical efficacy have limited the options that might be used for administration and thus have placed certain limitations on the use of these agents. We present an approach that allows for s.c. delivery of a small volume of a highly ...

The direct application of ab-initio methods (Hartree-Fock or density functional theory) to study complete biomolecules has been impossible due to the huge computational cost of fully quantum mechanical calculations. As an initial step towards overcoming this problem, we implemented an ab-initio-based method to predict geometric structures of large ...

Iridium(I)-catalyzed allylation of the enantiopure mono-protected copper(I) alkoxide, generated from (S)-5a, with the enantiopure allylic carbonates (R)-9a,b has been developed as the key step in a new approach to C-nucleoside analogues. The anomeric center was thus constructed via a stereocontrolled formation of the C-O rather than C-C bond with retention ...

The solid-state decomposition of ammonia borane (AB) alone and in the presence of chemical additives was investigated by a series of experimental methods to develop an approach for reducing the induction period for hydrogen release. Gas chromatography techniques were used to measure the yield of hydrogen as a function of time under isothermal conditions ...

BackgroundAcinetobacter baumannii (Ab) is emerging as a multidrug-resistant (MDR) nosocomial pathogen of considerable clinical importance. Data on the efficacy of infection control measures in endemic situations are lacking. Here, we investigated the impact of a long-term multi-faceted �bundle� approach in controlling endemic MDR ...

Background:Thyroid cancers are difficult to treat due to their limited responsiveness to chemo- and radiotherapy. There is thus a great interest in and a need for alternative therapeutic approaches.Results:We studied the cytotoxic activity of anti-thyroperoxidase autoantibodies (anti-TPO aAbs, expressed in baculovirus/insect cell (B4) and CHO cells (B4?) ...

The pan B-cell surface antigen CD19 is an attractive target for therapeutic monoclonal antibody (mAb) approaches. We have generated a new afucosylated anti-human (hu)CD19 mAb, MEDI-551, with increased affinity to human Fc?RIIIA and mouse Fc?RIV and enhanced antibody-dependent cellular cytotoxicity (ADCC). During in vitro ADCC assays ...

01 HPrK:HPr 1kkl 1jb1 1sph 9.0 1086 3 T02 Rotavirus VP6:FAB 1qhd bound 8.8 1866 1 T04 a-amylase:Ab AM-D10 1kxv 1pif bound 6.0 180 7 T05 a-amylase:Ab AM-07 1kxt 1pif bound 4.6 41 7 T06 a-amylase:Ab AM-D9 1 of our 10 submissions are rated acceptable. Submitted models for T28 Human NEDD4-like E3 ubiquitin

Ab initio Hartree--Fock calculations were performed on FeAr and FeAr/sup +/ in order to determine the interaction of both neutral and singly-ionized Fe atoms trapped in Ar, and on ArFeCO and FeCOAr in order to ascertain the effect of an Ar matrix on the FeCO molecule. Quadrupole splittings and isomer shifts are computed using ab initio orbital populations ...

We present the first systematic {\\em ab initio} study of anti-ferrodistortive (AFD) order in Ruddlesden-Popper (RP) phases of strontium titanate, Sr$_{1+n}$Ti$_n$O$_{3n+1}$, as a function of both compressive epitaxial strain and phase number $n$. We find all RP phases to exhibit AFD order under a significant range of strains, recovering the bulk AFD order as $\\sim 1/n^2$. A ...

We present a systematic ab initio study of antiferrodistortive (AFD) order in Ruddlesden-Popper (RP) phases of strontium titanate, Sr1+nTinO3n+1 , as a function of both compressive epitaxial strain and phase number n . We find all RP phases to exhibit AFD order under a significant range of strains, recovering the AFD order of bulk SrTiO3 as �1/n2 . A Ginzburg-Landau ...

We present a combined experimental and theoretical study on the Mn3d orbital occupation in orthorhombic DyMnO3 single crystals. We have observed a very strong polarization dependence in the MnL2,3 x-ray absorption spectra, indicative for a distinct anisotropic orbital occupation. Ab initio electronic-structure calculations clearly infer the existence of a strong orbital ...

We report full ab initio Hartree-Fock calculation to compute quantum mechanical interaction energies for ?-trypsin/benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire protein complex with 3238 atoms is made possible by using a recently developed MFCC (molecular fractionation with conjugate ...

There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe ...

There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe ...

A new tool to provide an environmentally friendly way to deliver active proteins to the environment has been developed, based on the use of polyhydroxyalkanoate (PHA, bioplastic) granules. To illustrate this novel approach, a derived Cry1Ab insect-specific toxin protein was in vivo immobilized into PHA granules through the polypeptide tag BioF. The new ...

In this work we present a theoretical and experimental study of the acetylene-hydrogen system. An ab initio potential surface has been obtained by ab initio quantum chemistry methods. This 4-dimensional potential is further used to compute pressure broadening coefficients of C2H2 isotropic Raman Q lines on a large scale of temperatures within both the ...

approach C�ecile Proust-Lima a,b, Pierre Joly a,b Jean-Fran�cois Dartigues b,c H�el`ene Jacqmin-Gadda a,b a, 33076 Bordeaux Cedex, France. Ph: (33) 5 57 57 45 79. Fax: (33) 5 56 24 00 81 Email address: Cecile.Proust@isped.u-bordeaux2.fr (C�ecile Proust-Lima ). 2 inserm-00328649,version1-10Oct2008 ...

Structure and dynamics of HeI2 van der Waals (vdW) complex are analyzed from first principles. Ab initio technology, at CCSD(T) and MRCI level of theories, was employed for constructing potential energy surfaces of the ground and excited electronic states, and a full quantum mechanical treatment for studying its dynamics was applied. Spectroscopy in the visible region ...

The study of electrical resistivity of simple binary liquid alloy Na-K is presented as a function of concentration. Hard sphere diameters of sodium (Na) and potassium (K) are obtained through the inter ionic pair potentials evaluated using Troullier and Martins ab-initio pseudopotentials, which have been used to calculate partial structure factors S(q). The Ziman formula for ...

A novel three-phase film with conductive acetylene black (AB) and ferroelectric phase (BaTiO3) introduced into?-polyvinylidene fluoride (?-PVDF) was prepared by using dip-coating method. The high dielectric constant of 650 can be obtained in the AB-PVDF/BaTiO3 composite film when AB content approached the ...

An approach based on the difference (Delta(ab) = delta(a) - delta(b)) between the 1H NMR chemical shifts (delta(a), delta(b)) of the geminal protons of glycosyloxy methylene (H2-26) (Delta(ab) = <0.48 for 25R; Delta(ab) = >0.57 for 25S) is proposed for ascertaining 25R/25S orientation of the 27-methyl group ...

A review of information processing approaches in selected areas such as perception, memory and cognition. An examination of the contributions from psychological experiments, computer simulation, logical models, language analysis, neural models and comparative cognition. Prerequisites: Psychology 2820E or both Psychology 2800E and 2810, and one of Psychology ...

An ab initio molecular dynamics (MD) simulation technique employing the Born-Oppenheimer approach in the framework of a Gaussian implementation of Kohn-Sham density functional theory is used to study the gas-phase conformational dynamics of an alanine dipeptide analog. It is found that conformational transformation between C5 and C7(eq) occurs on the ...

Prion diseases are disorders of protein conformation and do not provoke an immune response. Raising antibodies to the prion protein (PrP) has been difficult due to conservation of the PrP sequence and to inhibitory activity of ? -PrP antibodies toward lymphocytes. To circumvent these problems, we immunized mice in which the PrP gene was ablated (Prnp0/0) and retrieved specific monoclonal ...

An ab initio study based on local-density-functional (LDF) theory is presented for the chemisorption of hydrogen on the Pd(111) surface. Our calculation uses the Vienna ab initio molecular-dynamics program (VAMP) based on (i) finite-temperature LDF, (ii) exact calculation of the electronic ground state and Hellmann-Feynman forces after each ionic move, and ...

Increasing evidence suggests that misfolded proteins and intracellular aggregates contribute to cardiac disease and heart failure. We wished to determine if autophagic induction by Atg7 is sufficient to reduce misfolded protein and aggregate content in protein misfolding-stressed cardiomyocytes. We used loss- and gain-of-function approaches in cultured cardiomyocytes to ...

The efficacy of recombinant adenoviruses (Ads) vaccine vectors is diminished by the high prevalence of anti-Ad antibodies (Abs) that hampers gene transfer. Epitope display on Ad capsid constitutes an alternative approach to bypass anti-Ad Ab capacity from blocking antigen expression. To understand the role of the epitope insertion ...

The results of ab initio calculations of the vibronically averaged components of the anisotropic magnetic hyperfine tensor in the low-lying vibronic species of the X2? electronic state of the HCCS radical are reported. The electronically averaged hyperfine coupling constants for hydrogen, deuterium, 13C and 33S are obtained as functions of two bending vibrational modes by the ...

A biased potential molecular dynamics simulation approach, accelerated molecular dynamics (AMD), has been implemented in the framework of ab initio molecular dynamics for the study of chemical reactions. Using two examples, the double proton transfer reaction in formic acid dimer and the hypothetical adiabatic ring opening and subsequent rearrangement ...

A biased potential molecular dynamics simulation approach, accelerated molecular dynamics (AMD), has been implemented in the framework of ab initio molecular dynamics for the study of chemical reactions. Using two examples, the double proton transfer reaction in formic acid dimer and the hypothetical adiabatic ring opening and subsequent rearrangement ...

The interaction-induced contribution to the NMR shielding constants in homonuclear A2 and heteronuclear AB (A,B=He,Ne,Ar) dimers is obtained ab initio by employing a coupled cluster singles and doubles with perturbative treatment of triples wave function model and extended correlation-consistent basis sets. The second virial coefficients entering the ...

We develop and apply an ab-initio approach to nuclear structure. Starting with the NN interaction, that fits two-body scattering and bound state data, and adding a theoretical NNN potential, we evaluate nuclear properties in a no-core approach. For presently feasible no-core model spaces, we evaluate an effective Hamiltonian in a ...

The purpose of this work is to compare the two different procedures to calculate the L(2,3) x-ray absorption spectra of transition-metal compounds: (1) the semi-empirical charge transfer multiplet (CTM) approach and (2) the ab�initio configuration-interaction (CI) method based on molecular orbitals. We mainly focused on the difference in the treatment of ...

We have combined the Boltzmann transport equation with an ab initio approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering mechanisms have been taken into account. The electronic band structure and average intervalley deformation potentials for the electron-phonon coupling ...

We used a variational approach adapted to a quantum molecular-dynamics code to determine the best reference potential for warm dense aluminum. This ab initio variational approach was based on the Gibbs-Bogolyubov inequality. We used many-body reference systems interacting through inverse-power-law potentials, among which the Coulomb ...

It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density-functional-theory (DFT), is a rapidly growing field. Here we describe our simple, elegant and powerful approach to searching for structures with ...

Hundreds of therapeutic monoclonal antibodies (mAbs) are currently in development, and many companies have multiple antibodies in their pipelines. Current methodology used in recovery processes for these molecules are reviewed here. Basic unit operations such as harvest, Protein A affinity chromatography and additional polishing steps are surveyed. Alternative processes such ...

We present ab initio density functional investigations of the atomic and electronic structure of gallium nitride nanodots and nanowires. With increasing diameter, the average Ga-N bond length in the nanostructures increases, as does the relative stability (heat of formation), approaching the values for bulk GaN. As the diameter decreases, the band gap ...

The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high level ab initio calculations along the reaction path and by using classical Transition State theory, Path-Integral Quantum Transition State Theory, and the Quantum Instanton approach. The specific example ...

The authors present a newly developed, ab-initio, self-consistent procedure for predictive calculations of electronic and related properties of ferroelectric materials. Known as the Bagayoko, Zhao, and Williams (BZW) procedure, this approach resolves the long-standing disagreement between experimental and theoretical conduction bands, in general, and band ...

The spontaneous polarization and the piezoelectric constants of ZnO and BeO are calculated at an ab initio quantum-mechanical level by using two alternative strategies, namely, through the Berry phase scheme applied to delocalized crystalline orbitals, and through the definition of well-localized Wannier functions. The two sets of results, obtained in the same computational ...

Certain classes of temperature-composition binary alloy phase diagrams can now be computed in an ab-initio'' approach. No adjustable or experimentally fitted parameter is used. The expectation value of the energy is expressed in terms of an expansion of cluster probabilities, where the prefactors, the Effective Cluster Interaction, are ...

Certain classes of temperature-composition binary alloy phase diagrams can now be computed in an ``ab-initio`` approach. No adjustable or experimentally fitted parameter is used. The expectation value of the energy is expressed in terms of an expansion of cluster probabilities, where the prefactors, the Effective Cluster Interaction, are related to the ...

A first-principles analysis of ballistic electron emission spectroscopy (BEES) is used to extract hot-electron lifetimes in metals. The lifetimes are computed within an ab initio framework based on density-functional theory and the GW approximation, and are used in a Keldysh Green function approach for the calculation of BEES currents. For the two ...

GPU accelerated Monte Carlo simulation of the 2D and 3D Ising model q Tobias Preis a,b,*, Peter online 25 March 2009 MSC: 65Z05 65C05 82C20 Keywords: Monte Carlo simulation GPU computing Ising model) is a programming approach for perform- ing scientific calculations on a graphics processing unit (GPU) as a data

Self-assembled functional devices using hybrid inorganic/organic interfaces has been an area of recent interest in interdisciplinary science and engineering research. Chemical and biological systems using bottom-up approach hold promise to continue the scaling of nano devices. Our current research is focused on model studies involving chemical/biological self-assembly based on ...

We have performed ab initio simulations to investigate the effect of carbon adatoms on the plastic deformation of carbon nanotubes. Under applied stress, the system spontaneously undergoes a Stone-Wales transformation catalyzed by the exchange of the adatom with a substrate atom. The unraveled mechanism reduces the barrier by a factor 3 to 5 and is the same as the one recently ...

Using the coreless Hartree-Fock (CHF) pseudopotential approach we have generated pseudopotentials for the atoms K through Zn. Atomic calculations indicate that excitation energies and orbital energies using these pseudopotentials are in excellent agreement with ab initio Hartree-Fock calculations. Optimized small basis sets for use with these ...

An approach for ab initio synthesis of the thin lens structure of linearly compensated zoom lenses is reported. This method uses evolutionary programming that explores the available configuration space formed by powers of the individual components, the intercomponent separations, and the relative movement parameters of the moving components. Useful thin ...

Electronically nonadiabatic effects during the chemisorption of hydrogen atoms on an Al(111) surface are simulated ab initio using time-dependent density-functional theory for the electrons in combination with Ehrenfest dynamics for the nuclei. Strongly nonadiabatic effects close to the spin transition of the H atom are identified, and the dissipated energy as well as the ...

It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density-functional-theory (DFT), is a rapidly growing field. Here we describe our simple, elegant and powerful approach to searching for structures with ...

We have developed an ab initio path integral molecular dynamics method based on the fragment molecular orbital method. This �FMO-PIMD� method can treat both nuclei and electrons quantum mechanically, and is useful to simulate large hydrogen-bonded systems with high accuracy. After a benchmark calculation for water monomer, water trimer and glycine pentamer have been ...