Lionel M. Raff - Publications, H-index & Citations

Lionel M. Raff

oklahoma state university - stillwater

44H指数

241论文数

7.1K被引数

收录论文 33

发表时间

Chemical and biochemical thermodynamics: Is it time for a reunification?

BIOPHYSICAL CHEMISTRY

IF2.2

2017-02-01

PREAI

Iotti, Stefano; Raff, Lionel; Sabatini, Antonio

Towards control of carbon nanotube synthesis process using prediction-based fast Monte Carlo simulations

JOURNAL OF MANUFACTURING SYSTEMS

IF14.2

2012-10-01

PREAI

Cheng, Changqing; Bukkapatnam, Satish T. S.; Raff, Lionel M.; Komanduri, Ranga

Input vector optimization of feed-forward neural networks for fitting ab initio potential-energy databases

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2010-05-28

PREAI

Malshe, M.; Raff, L. M.; Hagan, M.; Bukkapatnam, S.; Komanduri, R.

A phenomenological model of polishing of silicon with diamond abrasive

TRIBOLOGY INTERNATIONAL

IF6.9

2010-01-01

PREAI

Agrawal, Paras M.; Narulkar, R.; Bukkapatnam, S.; Raff, L. M.; Komanduri, R.

Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree-Fock energies, and small subsets of the database

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2009-09-30

PREAI

Malshe, M.; Pukrittayakamee, A.; Raff, L. M.; Hagan, M.; Bukkapatnam, S.; Komanduri, R.

Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2009-07-07

PREAI

Le, Hung M.; Sau Huynh; Raff, Lionel M.

Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2009-05-11

PREAI

Malshe, M.; Narulkar, R.; Raff, L. M.; Hagan, M.; Bukkapatnam, S.; Agrawal, P. M.; Komanduri, R.

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks 使用前馈神经网络同时拟合势能表面及其相应的力场

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2009-04-01

117

PREAI

Pukrittayakamee, A.; Malshe, M.; Hagan, M.; Raff, L. M.; Narulkar, R.; Bukkapatnum, S.; Komanduri, R.

Graphitization as a precursor to wear of diamond in machining pure iron: A molecular dynamics investigation

COMPUTATIONAL MATERIALS SCIENCE

IF3.3

2009-04-01

PREAI

Narulkar, R.; Bukkapatnam, S.; Raff, L. M.; Komanduri, R.

Parametrization of analytic interatomic potential functions using neural networks

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2008-07-30

PREAI

Malshe, M.; Narulkar, R.; Raff, L. M.; Hagan, M.; Bukkapatnam, S.; Komanduri, R.

Cis→trans, trans→cis isomerizations and N-O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2008-05-22

PREAI

Le, Hung M.; Raff, Lionel M.

Molecular dynamics (MD) simulations of the dependence of C-C bond lengths and bond angles on the tensile strain in single-wall carbon nanotubes (SWCNT)

COMPUTATIONAL MATERIALS SCIENCE

IF3.3

2008-02-01

PREAI

Agrawal, Paras M.; Sudalayandi, B. S.; Raff, L. M.; Komanduri, R.

Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feedforward neural networks.: II.: Numerical application of the method

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2007-10-04

PREAI

Malshe, M.; Raff, L. M.; Rockley, M. G.; Hagan, M.; Agrawal, Paras M.; Komanduri, R.

Parametrization of interatomic potential functions using a genetic algorithm accelerated with a neural network

PHYSICAL REVIEW B

IF3.7

2006-12-08

PREAI

Bukkapatnam, S.; Malshe, M.; Agrawal, P. M.; Raff, L. M.; Komanduri, R.

A comparison of different methods of Young's modulus determination for single-wall carbon nanotubes (SWCNT) using molecular dynamics (MD) simulations

COMPUTATIONAL MATERIALS SCIENCE

IF3.3

2006-12-01

PREAI

Agrawal, Paras M.; Sudalayandi, Bala S.; Raff, Lionel M.; Komanduri, Ranga

Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feed-forward neural networks (Retraction of vol 124, artn 054321, 2006)

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2006-08-16

OAAI

Doughan, D. I.; Raff, L. M.; Rockley, M. G.; Hagan, M.; Agrawal, Paras M.; Komanduri, R.

Molecular dynamics investigations of the dissociation of SiO2 on an ab initio potential energy surface obtained using neural network methods

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2006-04-07

OAAI

Agrawal, PM; Raff, LM; Hagan, MT; Komanduri, R

RETRACTED: Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feed-forward neural networks - art. no. 054321 (Retracted Article. See vol 125, ARTN 079901, 2006)

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2006-02-06

PREAI

Doughan, DI; Raff, LM; Rockley, MG; Hagan, M; Agrawal, PM; Komanduri, R

Prediction of molecular-dynamics simulation results using feedforward neural networks:: Reaction of a C2 dimer with an activated diamond(100) surface -: art. no. 224711

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2005-12-13

PREAI

Agrawal, PM; Samadh, ANA; Raff, LM; Hagan, MT; Bukkapatnam, ST; Komanduri, R

Monte Carlo simulations of void-nucleated melting of silicon via modification in the Tersoff potential parameters

PHYSICAL REVIEW B

IF3.7

2005-09-20

PREAI

Agrawal, PM; Raff, LM; Komanduri, R

研究方向