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W1cep Theory For Computational Thermochemistry
(ELSEVIER SCIENCE BVAMSTERDAM, 2015)
Gas-phase chemistry of the sulfur hexafluoride fragment ions SFn+ (n=0-5) and SFn2+ (n=2, 4). Ab initio thermochemistry of novel reactions of S+. and SF+
(Amer Chemical SocWashingtonEUA, 1998)
A chemometric analysis of ab initio vibrational frequencies and infrared intensities of methyl fluoride
(John Wiley & Sons IncNew York, 1996)
Gas-phase nucleophilic reactions in SO2F2: experiment and theory
(Elsevier Science BvAmsterdamHolanda, 1997)
Assessment of G3(MP2)//B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements
(Amer Inst PhysicsMelvilleEUA, 2013)
A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories
(SpringerNew YorkEUA, 2014)
Ab initio calculation of the BCC Fe-Al-Mo (Iron-Aluminum-Molybdenum) phase diagram: Implications for the nature of the tau(2) phase
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)
The metastable phase diagram of the BCC-based ordering equilibria in the Fe-Al-Mo system has been calculated via a truncated cluster expansion, through the combination of Full-Potential-Linear augmented Plane Wave (FP-LAPW) ...
Thermophysical systematics of Ni3In and Ni3Sn compounds: Ab initio database and interrelations
(Pergamon-Elsevier Science Ltd, 2020-12)
The subject of the paper is the use of density-functional-theory methods to determine the zero-kelvin cohesive and elastic properties, as well as the vibrational contribution to the thermal properties of the Ni3X (X = ...
Adducts and dimers of SFn+ (n = 1-5) with benzene, acetonitrile, and pyridine. Gas-phase generation and ab initio structures and thermochemistry
(Elsevier Science BvAmsterdamHolanda, 1999)