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37篇 您的检索式：作者名="Pulay P"

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	题名	作者	年代	出处	被引量
1	Transferable scaling factors for density functional derived vibrational force fields显示文摘	Rauhut G Pulay P	1995	J Phys Chem1995，99，10：	1
2	Convergence acceleration of iterative sequences--the case of SCF iteration显示文摘	Pulay P	1980	Chemical Physics Letters1980，73，：	1
3	Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules( Ⅰ )-Theory显示文摘	PULAY P	1969	Mol Phys1969，17，2：	1
4	Chemical Physics Letters iteration 显示文摘	Pulay P	1980	ChemPhys Lett1980，73，：	1
5	Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations 显示文摘	Wolinski K Hinton JF Pulay P	1990	JAm Chem Soc1990，112，23：	1
6	Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations显示文摘	Wolinski K Hilton J F Pulay P	1990	J Am Chem Soc1990，112，：	1
7	Convergence acceleration of iterative sequences, the case of scf iteration显示文摘	PULAY P	1980	Chemical Physical Letters1980，73，2：	1
8	Convergence acceleration of iterative sequences, the case of scf iteration 显示文摘	PULAY P	1980	Chemical Physical Letters1980，73，2：	1
9	Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields显示文摘	Baker J Jarzecki A A Pulay P	1998	The Journal of Physical Chemistry A1998，102，8：	1
10	Dexamethasone with bupiva- caine increases duration of analgesia in ultrasound-guided in- terscalene brachial plexus blockade显示文摘	Vieira P Pulai I Tsao G C	2010	Eur J Anaesthesiol2010，27，3：	1
11	Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations 显示文摘	Wolinski K Hilton J F Pulay P	1990	J Am Chem Soc1990，112，：	1
12	Systematic ab initio gradient calculation of molecular geometries,force constants,and dipole moment derivatives显示文摘	Pulay P Fogarasi G Pang F		0，，5：	1
13	Ab initio calculation of force constants and equilibrium geometries I theory 显示文摘	PULAY P	1969	MolPhys1969，17，2：	1
14	Efficient Implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations显示文摘	Wolinski K Hilton J F Pulay P	1990	J Am Chem Soc1990，112，：	1
15	Convergence acceleration of iterative sequences:the case of scf iteration显示文摘	PULAY P	1980	Chem Phys Lett1980，73，2：	1
16	Direct inversion in the iterative subspace (DIIS) optimization of open - shell, excited - state, and small multiconfiguration SCF wave functions显示文摘	Hamilton T P Pulay P	1986	The Journal of chemical physics1986，84，10：	1
17	Ab initio geometry optimization for large molecules显示文摘	Eckert F Pulay P Werner H J		0，，12：	1
18	Transferable scaling factors for density functional derived vibrational force fields显示文摘	Rauhut G Pulay P	1995	J Phys Chem:1995，99，：	1
19	Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules (I): Theory 显示文摘	PULAY P	1969	Molecular Physics1969，17，2：	1
20	Modeling localized electron pair correlation energies 显示文摘	RAUBUT G BOUGHTON J W PULAY P	1995	J Chem Phys1995，103，3：	1

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