Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.

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Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.

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2016 nî lūn-bûn

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2016年の論文

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年學術文章

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2016年學術文章

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Fast and accurate hybrid QM//M ...... ns to vibrational frequencies.

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Fast and accurate hybrid QM//M ...... ns to vibrational frequencies.

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Fast and accurate hybrid QM//M ...... ns to vibrational frequencies.

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Fast and accurate hybrid QM//M ...... ns to vibrational frequencies.

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Fast and accurate hybrid QM//M ...... ns to vibrational frequencies.

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Fast and accurate hybrid QM//M ...... ns to vibrational frequencies.

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P1476

Fast and accurate hybrid QM//M ...... ns to vibrational frequencies.

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P2093

Abdul-Rahman Allouche

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Isabelle Compagnon

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Loïc Barnes

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Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications.

First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments.

CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.

P2888

s00894-016-3135-5

P304

285

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P31

scholarly article

P356

10.1007/S00894-016-3135-5

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P433

http://www.w3.org/2001/XMLSchema#string

P478

http://www.w3.org/2001/XMLSchema#string

P50

Baptiste Schindler

P577

2016-11-02T00:00:00Z

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P698

27807714

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