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NWChem
NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.It was…
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Ab initio quantum chemistry methods
Abalone
Ascalaph Designer
Computational chemistry
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Papers overview
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2018
2018
Pengembangan lembar kerja POE untuk pemodelan reaksi substitusi benzena berbasis aplikasi NwChem
Deuit Widya
2018
Corpus ID: 127252380
Penelitian ini dilatarbelakangi pentingnya suatu lembar kerja dalam proses sains khususnya pada mata kuliah kimia organik I pada…
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2017
2017
An extended quantum mechanical molecular mechanics NWChem/AMBER interface for estimating free energies and determining reaction paths in catalytic enzymes: Application to cellulose degradation…
T. Pirojsirikul
2017
Corpus ID: 140004405
Author(s): Pirojsirikul, Teerapong | Advisor(s): Weare, John | Abstract: An extended QM/MM NWChem/AMBER interface has been…
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2016
2016
DESARROLLO DE LOS ÍNDICES DE SUSCEPTIBILIDAD ELECTROFÍLICA Y NUCLEOFÍLICA
F. López
,
M. Meza
,
Francisco José Torres Hoyos
2016
Corpus ID: 148583618
Two new reactivity indices were developed within the conceptual framework of the Density Functional Theory. These new descriptors…
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2014
2014
Surface Complexation and Reactivity of Kaolinite and Gibbsite with Cadmium: A multi-method approach
M. Small
2014
Corpus ID: 92756274
Author(s): Small, Molly Ann | Advisor(s): O'Day, Peggy A | Abstract: Determination of energetically favorable surface complexes…
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2013
2013
Penentuan Energi Logam Platina, Senyawa NH3, Cl-, en, py, bipy, glim dan dien Dan Senyawa Kompleks Antara Logam Platina Dengan Ligan NH3, Cl-, en, py, bipy, glim dan dien Menggunakan Program NWChem 6…
M.Si Dra. Ratu Evina Dibyantini
2013
Corpus ID: 93265961
Penelitian ini bertujuan untuk mengetahui besarnya energi logam Platina, energi ligan-ligan serta energi senyawa kompleks antara…
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2012
2012
CMLisation of NWChem and development strategy for FoXification and dictionaries
Peter Murray-Rust
,
B. D. Jong
2012
Corpus ID: 62056644
The Semantic Physical Science workshop and symposium were supported by an EPSRC "Pathways to Impact Award"
2012
2012
Penentuan Perubahan Entalpi (∆H) Pada ProsesPembentukan Senyawa Kompleks Antara Logam Platina Dengan Ligan NH3, Cl‾, Pyr, en, dan dien, Menggunakan Program NWChem 6,2
M. Nugraha
2012
Corpus ID: 94019730
Penelitian ini bertujuan untuk mengetahui senyawa kompleks yang memilki besarnya perubahan entalpi pembentukan senyawawa kompleks…
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2008
2008
Theoretical studies of silicon-containing six-membered rings
R. Björnsson
2008
Corpus ID: 101128587
2008
2008
ANALYSIS OF EXECUTION TIME AND ITS COMPONENTS IN PARALLEL ESTIMATION OF ADDITIVE RELATIONSHIP COEFFICIENTS
Maciej Gierdziewicz
,
Akademia Rolnicza
,
+19 authors
Marcin Kurdziel
2008
Corpus ID: 236467487
Real execution time changed from ca. 13500s to ca. 2500s (2800s*), total CPU time - from ca. 13400s to ca. 18400s (20500s*), Real…
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Review
2006
Review
2006
Parallel Tools and Environments: A Survey
W. Gropp
,
A. Lumsdaine
Parallel Processing for Scientific Computing
2006
Corpus ID: 1284355