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83

JCC
1998

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

15 years 3 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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80

JCC
1998

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Performance of parallel TURBOMOLE for density functional calculations

15 years 3 months ago

Performance of parallel TURBOMOLE for density functional calculations

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Malte Von Arnim, Reinhart Ahlrichs

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74

JCC
1998

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

15 years 3 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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97

JCC
1998

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Optimizing efficiency of perturbative Monte Carlo method

15 years 3 months ago

Optimizing efficiency of perturbative Monte Carlo method

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Tom J. Evans, Thanh N. Truong

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76

JCC
1998

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

15 years 3 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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