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Nonlinear sequence transformations: A computational tool for quantum mechanical and quantum chemical calculations 作者Ernst Joachim WenigerDOI:10.1002/(sici)1097-461x(1996)57:3<265::aid-qua1>3.0.co;2-w -
On a possible invariance of a transition structure to the effects produced by ancillary H-bonding molecules: Modeling the effects of Ser-48 in the hydride-transfer step of liver alcohol dehydrogenase 作者R. Cárdenas; J. Andrés; J. Krechl; M. Campillo; O. TapiaDOI:10.1002/(sici)1097-461x(1996)57:2<245::aid-qua11>3.0.co;2-5 -
Investigation of some soluble lattice spin models 作者P. BrackenDOI:10.1002/(sici)1097-461x(1996)57:2<235::aid-qua10>3.0.co;2-5 -
Electric-field gradient calculations for atoms with axial symmetry 作者Tse-Ming Ho; Tse-Chiang ChangDOI:10.1002/(sici)1097-461x(1996)57:2<229::aid-qua9>3.0.co;2-# -
Effect of the state of h-b-1 hydrogen bond on the character of some atom vibrations in guanine-cytosine pair of the DNA molecule 作者Kiril B. Tolpygo; Helen A. GrebnevaDOI:10.1002/(sici)1097-461x(1996)57:2<219::aid-qua8>3.0.co;2-0 -
Density functional calculations of difluorodiazete structures with Gaussian-orbital-type approach 作者Branko S. JursicDOI:10.1002/(sici)1097-461x(1996)57:2<213::aid-qua7>3.0.co;2-0 -
Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections 作者Zhiru Li; Fu-Ming Tao; Yuh-Kang PanDOI:10.1002/(sici)1097-461x(1996)57:2<207::aid-qua6>3.0.co;2-1 -
Study of locally dense and locally saturated basis sets in localized molecular orbital calculations of nuclear shielding: Ab initio LORG calculations for 13C and 17O in norbornenone 作者Robert A. Kirby; Aage E. HansenDOI:10.1002/(sici)1097-461x(1996)57:2<199::aid-qua5>3.0.co;2-t -
Structural homeomorphism between the electron density and the virial field 作者T. A. Keith; R. F. W. Bader; Y. ArayDOI:10.1002/(sici)1097-461x(1996)57:2<183::aid-qua4>3.0.co;2-u -
Remarks on stopping power: Its connections with particle transport and with the electronic structure of matter 作者Mitio InokutiDOI:10.1002/(sici)1097-461x(1996)57:2<173::aid-qua3>3.0.co;2-v -
Application of quadratic CI with singles, doubles, and triples (QCISDT): An attractive alternative to CCSDT 作者Zhi He; Elfi Kraka; Dieter CremerDOI:10.1002/(sici)1097-461x(1996)57:2<157::aid-qua2>3.0.co;2-x -
Integrals and derivatives for correlated Gaussian functions using matrix differential calculus 作者Donald B. KinghornDOI:10.1002/(sici)1097-461x(1996)57:2<141::aid-qua1>3.0.co;2-y -
Ab initio studies on hydrogen-transfer tunneling for Cl + HCl abstraction hydrogen reaction 作者Yuxiang Bu; Zhaohua Cao; Xinyu SongDOI:10.1002/(sici)1097-461x(1996)57:1<95::aid-qua11>3.0.co;2-7 -
Kinetic energy analysis of atomic multiplets 作者Toshikatsu Koga; Ajit J. ThakkarDOI:10.1002/(sici)1097-461x(1996)57:1<89::aid-qua10>3.0.co;2-3 -
Ab initio study on NH+: Transition dipole moments, transition probabilities, and radiative lifetimes 作者Jeonghee Seong; Jong Keun Park; Hosung SunDOI:10.1002/(sici)1097-461x(1996)57:1<79::aid-qua9>3.0.co;2-w -
Ab initio torsional potentials in silole dimers 作者Yoichi Yamaguchi; Tokio YamabeDOI:10.1002/(sici)1097-461x(1996)57:1<73::aid-qua8>3.0.co;2-w -
Analytical formulas for the eigenvalues and eigenfunctions of a d-dimensional hydrogen atom with a potential defined by Gauss' law 作者Daniel A. MoralesDOI:10.1002/(sici)1097-461x(1996)57:1<7::aid-qua2>3.0.co;2-1 -
On the exact solution of the Schrödinger equation with a quartic anharmonicity 作者H. TaşeliDOI:10.1002/(sici)1097-461x(1996)57:1<63::aid-qua7>3.0.co;2-x -
The periodic table in flatland 作者T. Negadi; M. KiblerDOI:10.1002/(sici)1097-461x(1996)57:1<53::aid-qua6>3.0.co;2-y -
Matrix elements for the modified Pöschl—Teller potential 作者José Zúñiga; Mercedes Alacid; Alberto Requena; Adolfo BastidaDOI:10.1002/(sici)1097-461x(1996)57:1<43::aid-qua5>3.0.co;2-z