Batched Sparse Iterative Solvers for Computational Chemistry Simulations on GPUs

Mapping Intimacies ◽

10.1109/scala54577.2021.00010 ◽

2021 ◽

Author(s):

Isha Aggarwal ◽

Aditya Kashi ◽

Pratik Nayak ◽

Cody J. Balos ◽

Carol S. Woodward ◽

...

Keyword(s):

Computational Chemistry ◽

Iterative Solvers

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FACILE FORMATION OF ACETIC SULFURIC ANHYDRIDE IN A SUPERSONIC JET: CHARACTERIZATION BY MICROWAVE SPECTROSCOPY AND COMPUTATIONAL CHEMISTRY

Proceedings of the 72nd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2017.mj04 ◽

2017 ◽

Author(s):

Anna Huff ◽

Ken Leopold ◽

Becca Mackenzie ◽

CJ Smith

Keyword(s):

Computational Chemistry ◽

Supersonic Jet ◽

Microwave Spectroscopy ◽

Sulfuric Anhydride

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Fast iterative solvers for large compressed-sparse row linear systems on graphics processing unit

Pollack Periodica ◽

10.1556/pollack.10.2015.1.1 ◽

2015 ◽

Vol 10 (1) ◽

pp. 3-18 ◽

Author(s):

Frédéric Magoulès ◽

Abal-Kassim Cheik Ahamed ◽

Roman Putanowicz

Keyword(s):

Linear Systems ◽

Graphics Processing Unit ◽

Iterative Solvers ◽

Processing Unit ◽

Compressed Sparse Row ◽

Graphics Processing

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From Atoms to Large Chemical Systems with Computational Chemistry. Synthesis on Theoretical Methods and Computational Techniques

Revue de l Institut Français du Pétrole ◽

10.2516/ogst:1996001 ◽

1996 ◽

Vol 51 (1) ◽

pp. 19-35 ◽

Author(s):

E. Clementi ◽

G. Corongiu

Keyword(s):

Computational Chemistry ◽

Computational Techniques ◽

Theoretical Methods ◽

Chemical Systems

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Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

10.26434/chemrxiv.12174015.v1 ◽

2020 ◽

Author(s):

Ekadashi Pradhan ◽

Jordan N. Bentley ◽

Christopher B. Caputo ◽

Tao Zeng

Keyword(s):

Computational Chemistry ◽

Singlet Fission ◽

Diradical Character

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.

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Computational Chemistry to Design Colloidally Stable and Trap-free Perovskite Nanocrystals

10.29363/nanoge.abxpvperopto.2018.034 ◽

2017 ◽

Author(s):

Ivan Infante ◽

Simon Boehme

Keyword(s):

Computational Chemistry ◽

Perovskite Nanocrystals

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Faculty Opinions recommendation of Predicting small-molecule solvation free energies: an informal blind test for computational chemistry.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1111028.566997 ◽

2008 ◽

Author(s):

Richard Henchman

Keyword(s):

Computational Chemistry ◽

Small Molecule ◽

Free Energies ◽

Solvation Free Energies

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Recycling Propellants in Nonpolluting Supercritical Fluids: Novel Computational Chemistry Models for Predicting Effective Solvents

10.21236/ada480513 ◽

1998 ◽

Author(s):

Betsy M. Rice ◽

Cary F. Chabalowski

Keyword(s):

Computational Chemistry ◽

Supercritical Fluids

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Predicting Chemical Toxicity from Proteomics and Computational Chemistry

10.21236/ada576221 ◽

2008 ◽

Author(s):

Subhash C. Basak

Keyword(s):

Computational Chemistry ◽

Chemical Toxicity

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Medicinal Chemistry and Computational Chemistry: Mutual Influence and Harmonization

Mini-Reviews in Medicinal Chemistry ◽

10.2174/138955752014200626163614 ◽

2020 ◽

Vol 20 (14) ◽

pp. 1320-1321

Author(s):

Alla P. Toropova

Keyword(s):

Computational Chemistry ◽

Medicinal Chemistry ◽

Mutual Influence

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Frontiers in Computational Chemistry: Volume 4

10.2174/97816810844111180401 ◽

2018 ◽

Keyword(s):

Computational Chemistry

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