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Results 1 to 25 of 12365

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CECAM Workshop on Linear-scaling ab initio calculations: applications and future directionsJournal of physics. Condensed matter (Print). 2008, Vol 20, Num 29, issn 0953-8984, 290301.1-294215.8 [124 p.]Conference Paper

Ab-initio electronic and optical properties of low dimensional systems : From single particle to many-body approachesPALUMMO, M; BRUNO, M; PULCI, O et al.Surface science. 2007, Vol 601, Num 13, pp 2696-2701, issn 0039-6028, 6 p.Conference Paper

Stress correction for slab asymmetry in supercell calculationsFEIBELMAN, Peter J.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 15, pp 153408.1-153408.2, issn 1098-0121Article

How many non-crystalline solids can be made from all the elements of the periodic table?ZANOTTO, E. D; COUTINHO, F. A. B.Journal of non-crystalline solids. 2004, Vol 347, Num 1-3, pp 285-288, issn 0022-3093, 4 p.Article

A theoretical search for possible high efficiency semiconductor based field assisted positron moderatorsBELING, C. D; FUNG, S; LI MING et al.Applied surface science. 1999, Vol 149, Num 1-4, pp 253-259, issn 0169-4332Conference Paper

Dissociative Photodetachment of the Ethoxide Anion and Stability of the Ethoxy Radical CH3CH2OPOAD, Berwyck L. J; RAY, Amelia W; CONTINETTI, Robert E et al.The journal of physical chemistry. A. 2013, Vol 117, Num 46, pp 12035-12041, issn 1089-5639, 7 p.Article

Adsorption mechanisms of fluorocarbon polymers at ultra low-k surfacesLEITSMANN, R; BÖHM, O; PLÄNITZ, Ph et al.Surface science. 2010, Vol 604, Num 19-20, pp 1808-1812, issn 0039-6028, 5 p.Article

Ab Initio Study of Molecular Interactions in Cellulose lαDEVARAJAN, Ajitha; MARKUTSYA, Sergiy; LAMM, Monica H et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 36, pp 10430-10443, issn 1520-6106, 14 p.Article

Analysis of wafer process duration for ab initio calculation of capacity, throughput and bottleneck equipments in a wafer fabETZEL, H; STAUDT, P; OERTEL, H et al.IEEE / SEMI advanced semiconductor manufacturing conference. 2004, pp 330-333, isbn 0-7803-8312-5, 1Vol, 4 p.Conference Paper

At K-XANES formation in some tetrahedral and octahedral compoundsBUGAEV, L; SOKOLENKO, A; CABARET, D et al.Journal de physique. IV. 1997, Vol 7, Num 2, pp C2.141-C2.142, issn 1155-4339, 1Conference Paper

The matrix isolation infrared spectrum of the hydroxylamine-ammonia complexYEO, G. A; FORD, T. A.Spectrochimica acta. Part A : Molecular spectroscopy. 1991, Vol 47, Num 7, pp 919-925, issn 0584-8539Article

An ab initio study of C60 adsorption on the Si(001) surfaceHOBBS, Chris; KANTOROVICH, Lev; GALE, Julian D et al.Surface science. 2005, Vol 591, Num 1-3, pp 45-55, issn 0039-6028, 11 p.Article

Interprétation théorique des phénomènes de capture électronique dans la collision O6++He à l'aide des méthodes ab-initio de la physique quantique = Theoretical interpretation of electron capture process in the O6++He by means of ab-inition methodsAmezian, Koutaïba; Bacchus, M. C.1990, 73 p.Thesis

Ab initio approaches to designing alloy phase equilibriaPASTUREL, Alain; JAKSE, Noel.Comptes rendus. Physique. 2010, Vol 11, Num 3-4, pp 210-215, issn 1631-0705, 6 p.Article

Ah initio theory of dynamical core-hole screening in graphite from X-ray absorption spectraWESSELY, O; KATSNELSON, M. I; ERIKSSON, O et al.Physical review letters. 2005, Vol 94, Num 16, pp 167401.1-167401.4, issn 0031-9007Article

Towards EXPO2005ALTOMARE, Angela; CALIANDRO, Rocco; CAMALLI, Mercedes et al.Zeitschrift für Kristallographie. 2004, Vol 219, Num 12, pp 833-837, issn 0044-2968, 5 p.Article

Effective permittivity of composites with stratified particlesBROSSEAU, C; BEROUAL, A.Journal of physics. D, Applied physics (Print). 2001, Vol 34, Num 5, pp 704-710, issn 0022-3727Article

Simple metal binding energy in the pseudopotential method from first principlesKRASHANININ, V. A; SHUNYAEV, K. Y.Physica status solidi. B. Basic research. 1993, Vol 178, Num 2, pp K61-K65, issn 0370-1972Article

Theoretical Study of Topographical Features around the Conical Intersections of Fluorene-Based Light-Driven Molecular Rotary MotorAMATATSU, Yoshiaki.The journal of physical chemistry. A. 2013, Vol 117, Num 17, pp 3689-3696, issn 1089-5639, 8 p.Article

An ab initio variationally computed room-temperature line list for 32S16O3UNDERWOOD, Daniel S; TENNYSON, Jonathan; YURCHENKO, Sergei N et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 25, pp 10118-10125, issn 1463-9076, 8 p.Article

Microscopic dielectric response functions in semiconductor quantum dotsCARTOIXA, Xavier; WANG, Lin-Wang.Physical review letters. 2005, Vol 94, Num 23, pp 236804.1-236804.4, issn 0031-9007Article

On the functional representation of bond energy functionsDINUR, U; HAGLER, A. T.Journal of computational chemistry. 1994, Vol 15, Num 9, pp 919-924, issn 0192-8651Article

Some remarks on the resemblance theorems associated with various orthonormalization proceduresLÖWDIN, P.-O.International journal of quantum chemistry. 1993, Vol 48, Num 4, pp 225-232, issn 0020-7608Article

Ab initio calculation of the 6Li binding energy with the hybrid multideterminant schemePUDDU, G.European physical journal. A, Hadrons and nuclei (Print). 2010, Vol 45, Num 2, pp 233-238, issn 1434-6001, 6 p.Article

Ab initio study of the structure and magnetism of atomic oxygen adsorbed Scn (n = 2―14) clustersJINLAN WANG; YANBIAO WANG; GUANGFEN WU et al.PCCP. Physical chemistry chemical physics (Print). 2009, Vol 11, Num 28, pp 5980-5985, issn 1463-9076, 6 p.Article

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