Fast and automatic estimation of transition state structures using tight binding quantum chemical calculations

Fast and Automatic Estimation of Transition State Structures Using Tight Binding Quantum Chemical Calculations

10.26434/chemrxiv.12600443.v1 ◽

2020 ◽

Author(s):

Maria Harris Rasmussen ◽

Jan H. Jensen

Keyword(s):

Tight Binding ◽

Maximum Energy ◽

Initial Guess ◽

Energy Structure ◽

Binding Model ◽

Elementary Reactions ◽

Barrier Heights ◽

Energy Minimisation ◽

The Cost

We present a method for the automatic determination of transition states (TSs) that is based on Grimme’s RMSD-PP semiempirical tight binding reaction path method (<i>J. Chem. Theory Comput.</i> 2019, 15, 2847-2862), where the maximum energy structure along the path serves as an initial guess for DFT TS searches. The method is tested on 100 elementary reactions and located a total of 89 TSs correctly. Of the 11 remaining reactions, nine are shown not to be elementary reaction after all and for one of the two true failures the problem is shown to be the semiempirical tight binding model itself. Furthermore, we show that the RMSD-PP barrier is a good approximation for the corresponding DFT barrier for reactions with DFT barrier heights up to about 30 kcal/mol. Thus, RMSD-PP barrier heights, which can be estimated at the cost of a single energy minimisation, can be used to quickly identify reactions with low barriers, although it will also produce some false positives.

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Fast and Automatic Estimation of Transition State Structures Using Tight Binding Quantum Chemical Calculations

10.26434/chemrxiv.12600443 ◽

2020 ◽

Author(s):

Maria Harris Rasmussen ◽

Jan H. Jensen

Keyword(s):

Tight Binding ◽

Maximum Energy ◽

Initial Guess ◽

Energy Structure ◽

Binding Model ◽

Elementary Reactions ◽

Barrier Heights ◽

Energy Minimisation ◽

The Cost

We present a method for the automatic determination of transition states (TSs) that is based on Grimme’s RMSD-PP semiempirical tight binding reaction path method (<i>J. Chem. Theory Comput.</i> 2019, 15, 2847-2862), where the maximum energy structure along the path serves as an initial guess for DFT TS searches. The method is tested on 100 elementary reactions and located a total of 89 TSs correctly. Of the 11 remaining reactions, nine are shown not to be elementary reaction after all and for one of the two true failures the problem is shown to be the semiempirical tight binding model itself. Furthermore, we show that the RMSD-PP barrier is a good approximation for the corresponding DFT barrier for reactions with DFT barrier heights up to about 30 kcal/mol. Thus, RMSD-PP barrier heights, which can be estimated at the cost of a single energy minimisation, can be used to quickly identify reactions with low barriers, although it will also produce some false positives.

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Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures

The Journal of Physical Chemistry C ◽

10.1021/jp312759j ◽

2013 ◽

Vol 117 (15) ◽

pp. 7885-7894 ◽

Cited By ~ 19

Author(s):

Nir Goldman ◽

Sriram Goverapet Srinivasan ◽

Sebastien Hamel ◽

Laurence E. Fried ◽

Michael Gaus ◽

...

Keyword(s):

Density Functional ◽

Tight Binding ◽

Basis Set ◽

Tight Binding Model ◽

Binding Model ◽

Three Body ◽

Extended Basis

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Determination of the Fermi surface inCdSnAs2using a tight-binding model for chalcopyrites

Physical Review B ◽

10.1103/physrevb.32.2334 ◽

1985 ◽

Vol 32 (4) ◽

pp. 2334-2336 ◽

Cited By ~ 4

Author(s):

F. A. P. Blom ◽

H. Nachtegaele ◽

J. T. Devreese

Keyword(s):

Fermi Surface ◽

Tight Binding ◽

Tight Binding Model ◽

Binding Model

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Mekanisme Dan Proteksi Jaminan Nasabah Pada Gadai Informal

Liquidity ◽

10.32546/lq.v6i2.27 ◽

2017 ◽

Vol 6 (2) ◽

pp. 103-109

Author(s):

Yuri Nanda Larasati ◽

Jafril Khalil

Keyword(s):

Qualitative Research ◽

Research Methods ◽

Financial Services ◽

Field Data ◽

Qualitative Research Methods ◽

Research Field ◽

Consumer Society ◽

Library Research ◽

The Cost

Regulation of the financial services authority (OJK) No. 31/POJK.05/2016 on Venture had arranged that the financial services agency on the basis of the law of pledge is in coaching and supervision OJK. Yet the existence of laws – invitation to Governing Enterprise pawn shops causing business activities conducted by the above parties are not yet regulated. The condition is feared could cause harm to the consumer society. The purpose of this research is to know the procedures, mechanisms, protection of goods and guarantee the consumer on an informal pledge financing, methods of determination of the cost of maintenance of the goods and the goods of the execution mechanism of the pledge as well as protection for the collateral items are viewed from the side of the consumer by looking at laws-invitations and Sharia. To find out whether the pledge have gotten permission from OJK. This research uses qualitative research methods with the study of library research, field data and simulations. The approach used in this study is the empirical juridical approach. Elaboration upon the results is discussed further in this article.

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The Awareness Level of the Safety and Health of the Operational Level

ADVANCES IN BUSINESS RESEARCH INTERNATIONAL JOURNAL ◽

10.24191/abrij.v3i1.10036 ◽

2017 ◽

Vol 3 (1) ◽

pp. 42

Author(s):

Roshanira Che Mohd Noor ◽

Nur Atiqah Rochin Demong

Keyword(s):

Health And Safety ◽

Health Conditions ◽

Effective Strategies ◽

Operational Level ◽

Safety And Health ◽

Health Factors ◽

The Cost ◽

The Relationship ◽

Awareness Level

Providing a safe and healthy workplace is one of the most effective strategies in for holding down the cost of doing construction business. It was a part of the overall management system to facilitate themanagement of the occupational health and safety risk that are associated with the business of the organization. Factors affected the awareness level inclusive of safety and health conditions, dangerous working area, long wait care and services and lack of emergency communication werethe contributed factors to the awareness level for the operational level. Total of 122 incidents happened at Telekom Malaysia Berhad as compared to year 2015 only 86 cases. Thus, the main objective of this study was to determine the relationship between safety and health factors and the awareness level among operational workers.The determination of this research was to increase the awareness level among the operational level workerswho committing to safety and health environment.

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ANALISIS PERHITUNGAN HARGA POKOK PRODUKSI DAN PENENTUAN HARGA JUAL ATAS PRODUK (Studi Kasus Pada PT Dasa Windu Agung)

Jurnal Riset Manajemen dan Bisnis (JRMB) Fakultas Ekonomi UNIAT ◽

10.36226/jrmb.v1i2.23 ◽

2016 ◽

Vol 1 (2) ◽

pp. 183-190

Author(s):

Dwi Urip Wardoyo

Keyword(s):

Manufacturing Industry ◽

Sampling Method ◽

Manufacturing Companies ◽

Test Analysis ◽

Automotive Components ◽

Convenience Sampling ◽

Cost Of Production ◽

The Cost ◽

Keywords Cost

This study aims to determine the determination of the cost of production for products produced by PT. DWA. The Company is engaged in the manufacturing industry specialized in automotive components. Its activity is carried out through a series of production processes, so that expenses spent in the production will be calculated into the cost of the production sold. The population in this study were all manufacturing companies in Jakarta. Convenience sampling method selected one of the companies that get the confidence to assemble three national car project in Indonesia, namely Timor, Bakrie and Maleo. Test analysis used in this study is to test the calculation of full costing with job order costing. This study shows that (a) determination of the cost elements associated with the cost of production and (b) determining the cost of production on a product-based job costing with full costing approach. Keywords: cost of production, full costing

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Determination of the minimum number of technological bases of a part

10.36652/0042-4633-2020-9-73-75 ◽

2020 ◽

pp. 73-75

Author(s):

B.M. Bazrov ◽

T.M. Gaynutdinov

Keyword(s):

Cost Price ◽

Labor Input ◽

Part Surface ◽

Technological Base ◽

Size Accuracy ◽

Minimum Number ◽

The Cost ◽

Input Cost ◽

Selection Of

The selection of technological bases is considered before the choice of the type of billet and the development of the route of the technological process. A technique is proposed for selecting the minimum number of sets of technological bases according to the criterion of equality in the cost price of manufacturing the part according to the principle of unity and combination of bases at this stage. Keywords: part, surface, coordinating size, accuracy, design and technological base, labor input, cost price. [email protected]

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