Ab initio calculations of material properties for modeling debris: FY21 Progress Report

Mapping Intimacies ◽

10.2172/1824951 ◽

2022 ◽

Author(s):

David Abrecht ◽

Pablo Moresco ◽

Erik Nykwest ◽

Ashley Shields

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Material Properties ◽

Progress Report

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The Hakoniwa method, an approach to predict material properties based on statistical thermodynamics and ab initio calculations

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2015.12.023 ◽

2016 ◽

Vol 43 ◽

pp. 209-213 ◽

Cited By ~ 8

Author(s):

Eiji Kamiyama ◽

Ryo Matsutani ◽

Ryo Suwa ◽

Jan Vanhellemont ◽

Koji Sueoka

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Material Properties ◽

Statistical Thermodynamics

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High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report

Current Opinion in Chemical Biology ◽

10.1016/s1367-5931(02)00023-6 ◽

2003 ◽

Vol 7 (1) ◽

pp. 113-124 ◽

Cited By ~ 128

Author(s):

Abhik Ghosh ◽

Peter R Taylor

Keyword(s):

Transition Metal ◽

Ab Initio Calculations ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Progress Report ◽

Spin States ◽

Biologically Relevant ◽

High Level

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Role of ab initio calculations in high pressure–high temperature studies and material properties

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2006.06.006 ◽

2006 ◽

Vol 67 (9-10) ◽

pp. 2222-2229 ◽

Cited By ~ 2

Author(s):

A.K. Verma ◽

P. Modak ◽

R.S. Rao ◽

B.K. Godwal

Keyword(s):

High Pressure ◽

High Temperature ◽

Ab Initio Calculations ◽

Ab Initio ◽

Material Properties ◽

High Pressure High Temperature

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Predicting material properties by integrating high-throughput experiments, high-throughput ab-initio calculations, and machine learning

Science and Technology of Advanced Materials ◽

10.1080/14686996.2019.1707111 ◽

2020 ◽

Vol 21 (1) ◽

pp. 25-28 ◽

Cited By ~ 1

Author(s):

Yuma Iwasaki ◽

Masahiko Ishida ◽

Masayuki Shirane

Keyword(s):

Machine Learning ◽

Ab Initio Calculations ◽

Ab Initio ◽

High Throughput ◽

Material Properties ◽

High Throughput Experiments

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Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

Molecular Physics ◽

10.1080/00268979709482631 ◽

1997 ◽

Vol 90 (3) ◽

pp. 495-497

Author(s):

CLAUDIO ESPOSTI ◽

FILIPPO TAMASSIA ◽

CRISTINA PUZZARINI ◽

RICCARDO TARRONI ◽

ZDENEK ZELINGER

Keyword(s):

Infrared Spectroscopy ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Spectroscopic Data ◽

Cyanogen Bromide ◽

Millimetre Wave ◽

Anharmonic Force

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Benchmark ab initio calculations of formaldehyde, H2CO

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00046-8 ◽

1997 ◽

Vol 400 (1-2) ◽

pp. 177-221 ◽

Cited By ~ 3

Author(s):

P Bruna

Keyword(s):

Ab Initio Calculations ◽

Ab Initio

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(CH3)3N···AgI AND H3N···AgI STUDIED BY BROADBAND ROTATIONAL SPECTROSCOPY AND AB INITIO CALCULATIONS

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.ra04 ◽

2015 ◽

Author(s):

Dror Bittner ◽

Anthony Legon ◽

Nick Walker ◽

Susanna Stephens ◽

Daniel Zaleski

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Rotational Spectroscopy

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A new dinuclear Cd(II) macrocyclic complex of a Schiff base ligand: Synthesis, characterization, NMR and mass spectroscopy investigation and ab initio calculations

Журнал структурной химии ◽

10.26902/jsc20180431 ◽

2018 ◽

Vol 59 (4) ◽

Keyword(s):

Schiff Base ◽

Ab Initio Calculations ◽

Ab Initio ◽

Mass Spectroscopy ◽

Schiff Base Ligand ◽

Macrocyclic Complex ◽

Ligand Synthesis

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