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58

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JCC
1998

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Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field

14 years 11 months ago

Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field

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Kim Palmö, Samuel Krimm

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57

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JCC
1998

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Performance of parallel TURBOMOLE for density functional calculations

14 years 11 months ago

Performance of parallel TURBOMOLE for density functional calculations

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Malte Von Arnim, Reinhart Ahlrichs

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51

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JCC
1998

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Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions

14 years 11 months ago

Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions

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Asit K. Chandra, Minh Tho Nguyen

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74

JCC
1998

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Optimizing efficiency of perturbative Monte Carlo method

14 years 11 months ago

Optimizing efficiency of perturbative Monte Carlo method

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Tom J. Evans, Thanh N. Truong

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59

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JCC
1998

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Calculation of solvation free energy using RISM theory for peptide in salt solution

14 years 11 months ago

Calculation of solvation free energy using RISM theory for peptide in salt solution

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Masahiro Kinoshita, Yuko Okamoto, Fumio Hirata

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