Search Results for Molecules.

Developments in the QM/MM Approach to Modelling Polar Molecules and Applications to HIV-1 Protease

Wang, Qiantao, author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:13871156

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Developments in the QM/MM Approach to Modelling Polar Molecules and Applications to HIV-1 Protease /

Explicitly Correlated Gaussian Functions and Rovibrational Spectra of Diatomic Molecules

Jones, Keith, author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10824620

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Explicitly Correlated Gaussian Functions and Rovibrational Spectra of Diatomic Molecules / Jones

Corannulene eta(ETA)5-coordination with Transition Metals: A Theoretical Study

Lu, Xiang, author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10793003

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Planar polyaromatic molecules eta5-coordinated to transition metal complexes are well-studied and

Cover image for Estimation of Ring Strain Energies of Organic and Metallacycles and the Mechanistic Study of the Reduction of Ketones with 1-Hydridosilatrane

Estimation of Ring Strain Energies of Organic and Metallacycles and the Mechanistic Study of the Reduction of Ketones with 1-Hydridosilatrane

De Lio, Ashley M., author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10788099

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homodesmotic approach. The homodesmotic approach uses acyclic reference molecules to model the environments of

Cover image for From Virtual High-throughput Screening and Machine Learning to the Discovery and Rational Design of Polymers for Optical Applications

From Virtual High-throughput Screening and Machine Learning to the Discovery and Rational Design of Polymers for Optical Applications

Afzal, Mohammad Atif Faiz, author. (orcid)0000-0001-8261-2024

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10807879

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, polarizability, and RI values of organic molecules and characterize them on a massive scale (Chapter 6).

Cover image for Fast Isotope Ratio Mass Spectrometry (FIRMS): A Tandem Mass Spectrometry Technique for the Rapid and Semi-comprehensive Evaluation of Isotope Ratios

Fast Isotope Ratio Mass Spectrometry (FIRMS): A Tandem Mass Spectrometry Technique for the Rapid and Semi-comprehensive Evaluation of Isotope Ratios

Ochieng, Fredrick, author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10810615

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abundances of the atoms involved. FIRMS was used to calculate the isotope abundances of molecules of 17

Calcium and Membrane Association for the C2 Domains of Synaptotagmin 1 and Synaptotagmin 7 by Molecular Dynamics

Chon, Nara Lee, author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10789137

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tightly, but Syt1 C2B only bound 2 Ca2+ ions tightly and the outermost Ca2+ ion weakly. Water molecules

Molecular Level Studies on the Cannabinoid Receptor Type 1 (CB1): Biased Signaling and MD Simulations

Al Zoubi, Rufaida M., author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10751796

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parameterization method for drug-like molecules, as well as an all atom MD simulation study of SR in a fully

Theory and applications of computational chemistry : the first forty years

Dykstra, Clifford E.

ScienceDirect http://www.sciencedirect.com/science/book/9780444517197

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vibrational spectroscopy of large molecules / R.B. Gerber, G.M. Chaban, B. Brauer, Y. Miller -- Finding minima

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