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Ajay Khanna@Samdig
8 Aug 2020
Day-30 of #30daysofpapers #30days30papers #ucmerced #compchem #chemtwitter Excited State Born-Oppenheimer Molecular Dynamics through a coupling between Time-Dependent DFT and AMOEBA (pubs.rsc.org/en/Content/Arti…) @Samdig @hharb_92 @AZChem @HolidayVinny @LeanoRemi

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AZ@AZChem
3 Aug 2020
Day 25 of #30daysofpapers #30days30Papers aip.scitation.org/doi/10.106… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced

Molecular Partition Functions in Terms of Local Properties

The classical partition function for a polyatomic molecule is obtained in a form which has, for each atom, a factor that corresponds to free translational motio

pubs.aip.org
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AZ@AZChem
3 Aug 2020
Day 24 of #30daysofpapers #30days30Papers pubs.acs.org/doi/10.1021/ct5… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced

Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations

Spin-state energetics of metalloporphyrins and heme groups is elucidated by performing high-level coupled cluster calculations for their simplified mimics. An efficient computational protocol is...

pubs.acs.org
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Ajay Khanna@Samdig
2 Aug 2020
Day-23 of #30daysofpapers #30days30papers #compchem #chemtwitter #ucmerced Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom (pubs.acs.org/doi/abs/10.1021…) @SamanthaBidwell @hharb_92 @AZChem @HolidayVinny @LeanoRemi

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AZ@AZChem
2 Aug 2020
Day 23 of #30daysofpapers #30days30Papers aip.scitation.org/doi/10.106… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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AZ@AZChem
1 Aug 2020
Day 22 (Late!) of #30daysofpapers #30days30Papers royalsocietypublishing.org/d… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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Ajay Khanna@Samdig
1 Aug 2020
Day-22 of #30days30papers #30daysofpapers #ucmerced #compchem #chemtwitter Intuitive Solution to Quantum Harmonic Oscillator at Infinity (pubs.acs.org/doi/10.1021/ed0…) @SamanthaBidwell @AZChem @LeanoRemi @hharb_92 @HolidayVinny
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AZ@AZChem
31 Jul 2020
Day 21 of #30daysofpapers #30days30Papers pubs.acs.org/doi/10.1021/acs… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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Ajay Khanna@Samdig
31 Jul 2020
Day-21 #30daysofpapers #30days30papers #compchem #ucmerced #chemtwitter MP2[V] − A Simple Approximation to Second-Order Møller−Plesset Perturbation Theory (pubs.acs.org/doi/10.1021/acs…) @SamanthaBidwell @LeanoRemi @hharb_92 @HolidayVinny @AZChem

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AZ@AZChem
30 Jul 2020
Day 20 of #30daysofpapers #30days30Papers pubs.acs.org/doi/abs/10.1021… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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Ajay Khanna@Samdig
30 Jul 2020
Day-20 of #30daysofpapers #30days30papers #ucmerced #compchem #chemtwitter Good Read: The Quest For Highly Accurate Excitation Energies: A Computational Perspective (pubs.acs.org/doi/10.1021/acs…) @AZChem @LeanoRemi @SamanthaBidwell @hharb_92 @HolidayVinny

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AZ@AZChem
21 Jul 2020
Day 11 of #30daysofpapers #30days30Papers aip.scitation.org/doi/10.106… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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AZ@AZChem
20 Jul 2020
Day 10 of #30daysofpapers #30days30Papers aip.scitation.org/doi/10.106… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced

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Ajay Khanna@Samdig
20 Jul 2020
Day-10 #30daysofpapers #30days30papers #ucmerced #chemtwitter Density-functional thermochemistry III: The role of exact exchange (aip.scitation.org/doi/10.106…) @AZChem @LeanoRemi @SamanthaBidwell @HolidayVinny @hharb_92

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AZ@AZChem
19 Jul 2020
Day 9 of #30daysofpapers #30days30Papers onlinelibrary.wiley.com/doi/… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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Ajay Khanna@Samdig
17 Jul 2020
Day-7 of #30days30papers #30daysofpapers #ucmerced #chemtwitter The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach (pubs.rsc.org/en/content/arti…) @SamanthaBidwell @AZChem @LeanoRemi @hharb_92 @HolidayVinny

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AZ@AZChem
17 Jul 2020
Day 7 of #30daysofpapers #30days30Papers onlinelibrary.wiley.com/doi/… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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Jane BDM Garcia@jbdmgarcia
16 Jul 2020
Falling behind on my #30daysofpapers challenge but gaining some progress on my actual work.

ALT Princess Diaries Anne Hathaway GIF
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AZ@AZChem
16 Jul 2020
Day 6 of #30daysofpapers #30days30Papers pubs.acs.org/doi/10.1021/cr3… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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AZ@AZChem
15 Jul 2020
Day 5 of #30daysofpapers #30days30Papers sciencedirect.com/science/ar… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced

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