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Results: 1-8 |
Results: 8
EXTENSION OF THE PS-GVB ELECTRONIC-STRUCTURE CODE TO TRANSITION-METALCOMPLEXES
Authors: MAINZ DT KLICIC JJ FRIESNER RA LANGLOIS JM PERRY JK
Citation: Dt. Mainz et al., EXTENSION OF THE PS-GVB ELECTRONIC-STRUCTURE CODE TO TRANSITION-METALCOMPLEXES, Journal of computational chemistry, 18(15), 1997, pp. 1863-1874
BAND STRUCTURES OF II-VI SEMICONDUCTORS USING GAUSSIAN-BASIS FUNCTIONS WITH SEPARABLE AB-INITIO PSEUDOPOTENTIALS - APPLICATION TO PREDICTION OF BAND OFFSETS
Authors: CHEN XJ HUA XL HU JS LANGLOIS JM GODDARD WA
Citation: Xj. Chen et al., BAND STRUCTURES OF II-VI SEMICONDUCTORS USING GAUSSIAN-BASIS FUNCTIONS WITH SEPARABLE AB-INITIO PSEUDOPOTENTIALS - APPLICATION TO PREDICTION OF BAND OFFSETS, Physical review. B, Condensed matter, 53(3), 1996, pp. 1377-1387
QUANTUM-MECHANICAL GEOMETRY OPTIMIZATION IN SOLUTION USING A FINITE-ELEMENT CONTINUUM ELECTROSTATICS METHOD
Authors: CORTIS CM LANGLOIS JM BEACHY MD FRIESNER RA
Citation: Cm. Cortis et al., QUANTUM-MECHANICAL GEOMETRY OPTIMIZATION IN SOLUTION USING A FINITE-ELEMENT CONTINUUM ELECTROSTATICS METHOD, The Journal of chemical physics, 105(13), 1996, pp. 5472-5484
DUAL-SPACE APPROACH FOR DENSITY-FUNCTIONAL CALCULATIONS OF 2-DIMENSIONAL AND 3-DIMENSIONAL CRYSTALS USING GAUSSIAN-BASIS FUNCTIONS
Authors: CHEN XJ LANGLOIS JM GODDARD WA
Citation: Xj. Chen et al., DUAL-SPACE APPROACH FOR DENSITY-FUNCTIONAL CALCULATIONS OF 2-DIMENSIONAL AND 3-DIMENSIONAL CRYSTALS USING GAUSSIAN-BASIS FUNCTIONS, Physical review. B, Condensed matter, 52(4), 1995, pp. 2348-2361
CIRCULATING CYTOKINES IN PATIENTS UNDERGOING NORMOTHERMIC CARDIOPULMONARY BYPASS
Authors: FRERING B PHILIP I DEHOUX M ROLLAND C LANGLOIS JM DESMONTS JM
Citation: B. Frering et al., CIRCULATING CYTOKINES IN PATIENTS UNDERGOING NORMOTHERMIC CARDIOPULMONARY BYPASS, Journal of thoracic and cardiovascular surgery, 108(4), 1994, pp. 636-641
RULE-BASED TRIAL WAVE-FUNCTIONS FOR GENERALIZED VALENCE-BOND THEORY
Authors: LANGLOIS JM YAMASAKI T MULLER RP GODDARD WA
Citation: Jm. Langlois et al., RULE-BASED TRIAL WAVE-FUNCTIONS FOR GENERALIZED VALENCE-BOND THEORY, Journal of physical chemistry, 98(51), 1994, pp. 13498-13505
NEW PSEUDOSPECTRAL ALGORITHMS FOR ELECTRONIC-STRUCTURE CALCULATIONS -LENGTH SCALE SEPARATION AND ANALYTICAL 2-ELECTRON INTEGRAL CORRECTIONS
Authors: GREELEY BH RUSSO TV MAINZ DT FRIESNER RA LANGLOIS JM GODDARD WA DONNELLY RE RINGNALDA MN
Citation: Bh. Greeley et al., NEW PSEUDOSPECTRAL ALGORITHMS FOR ELECTRONIC-STRUCTURE CALCULATIONS -LENGTH SCALE SEPARATION AND ANALYTICAL 2-ELECTRON INTEGRAL CORRECTIONS, The Journal of chemical physics, 101(5), 1994, pp. 4028-4041
A GENERALIZED DIRECT INVERSION IN THE ITERATIVE SUBSPACE APPROACH FORGENERALIZED VALENCE-BOND WAVE-FUNCTIONS
Authors: MULLER RP LANGLOIS JM RINGNALDA MN FRIESNER RA GODDARD WA
Citation: Rp. Muller et al., A GENERALIZED DIRECT INVERSION IN THE ITERATIVE SUBSPACE APPROACH FORGENERALIZED VALENCE-BOND WAVE-FUNCTIONS, The Journal of chemical physics, 100(2), 1994, pp. 1226-1235
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