Cyclen friction modifiers for boundary lubrication

Title: Cyclen friction modifiers for boundary lubrication

Abstract

Compositions comprising one or more cyclen compounds which can be structurally modified to affect anti-friction and anti-wear functionality.

Inventors:: Marks, Tobin J.; Wang, Qian; Chung, Yip-Wah; Delferro, Massimiliano; Desanker, Michael; He, Xingliang

Issue Date:: 2018-09-25

Research Org.:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1482968

Patent Number(s):: 10081776

Application Number:: 15/152,284

Assignee:: Northwestern University (Evanston, IL)

Patent Classifications (CPCs):: C - CHEMISTRY C10 - PETROLEUM, GAS OR COKE INDUSTRIES C10M - LUBRICATING COMPOSITIONS

C - CHEMISTRY C10 - PETROLEUM, GAS OR COKE INDUSTRIES C10N - INDEXING SCHEME ASSOCIATED WITH SUBCLASS C10M RELATING TO LUBRICATING COMPOSITIONS

Show more

C - CHEMISTRY C10 - PETROLEUM, GAS OR COKE INDUSTRIES C10M - LUBRICATING COMPOSITIONS
C10M2215/22 - Heterocyclic nitrogen compounds

C - CHEMISTRY C10 - PETROLEUM, GAS OR COKE INDUSTRIES C10N - INDEXING SCHEME ASSOCIATED WITH SUBCLASS C10M RELATING TO LUBRICATING COMPOSITIONS
C10N2040/25 - Internal combustion engines
C10N2030/06 - Oiliness
C10N2020/02 - Viscosity

C - CHEMISTRY C10 - PETROLEUM, GAS OR COKE INDUSTRIES C10M - LUBRICATING COMPOSITIONS
C10M2203/1025 - used as base material
C10M2215/222 - Triazines
C10M133/38 - Heterocyclic nitrogen compounds

C - CHEMISTRY C10 - PETROLEUM, GAS OR COKE INDUSTRIES C10N - INDEXING SCHEME ASSOCIATED WITH SUBCLASS C10M RELATING TO LUBRICATING COMPOSITIONS
C10N2030/08 - Resistance to extreme temperature

Show less

DOE Contract Number:: EE0006449

Resource Type:: Patent

Resource Relation:: Patent File Date: 2016 May 11

Country of Publication:: United States

Language:: English

Citation Formats


                    Marks, Tobin J., Wang, Qian, Chung, Yip-Wah, Delferro, Massimiliano, Desanker, Michael, and He, Xingliang. Cyclen friction modifiers for boundary lubrication.  United States: N. p., 2018. 
        Web.

Copy to clipboard


                    Marks, Tobin J., Wang, Qian, Chung, Yip-Wah, Delferro, Massimiliano, Desanker, Michael, & He, Xingliang. Cyclen friction modifiers for boundary lubrication.  United States.

Copy to clipboard


                    Marks, Tobin J., Wang, Qian, Chung, Yip-Wah, Delferro, Massimiliano, Desanker, Michael, and He, Xingliang. Tue .  
        "Cyclen friction modifiers for boundary lubrication".  United States.  https://www.osti.gov/servlets/purl/1482968.

Copy to clipboard


                    
@article{osti_1482968,

  title        = {Cyclen friction modifiers for boundary lubrication},

  author       = {Marks, Tobin J. and Wang, Qian and Chung, Yip-Wah and Delferro, Massimiliano and Desanker, Michael and He, Xingliang},

  abstractNote = {Compositions comprising one or more cyclen compounds which can be structurally modified to affect anti-friction and anti-wear functionality.},

  doi          = {},

  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {9}

}

Copy to clipboard

Patent:

View Patent

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Phosphorus-containing friction modifiers for functional fluids
patent, January 1976

Koch, Frederick; Musser, Jerry
US Patent Document 3,932,290
URL: http://patft.uspto.gov/netacgi/nph-Parser?Sect2=PTO1&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&d=PALL&RefSrch=yes&Query=PN%2F3932290

Middle distillate petroleum oils containing cold flow improving additives
patent, May 1976

Hollyday, William
US Patent Document 3,955,940
URL: http://patft.uspto.gov/netacgi/nph-Parser?Sect2=PTO1&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&d=PALL&RefSrch=yes&Query=PN%2F3955940

Lubricant oil composition containing a friction modifier
patent, March 1985

Sung, Rodney; Zoleski, Benjamin; Herbstman, Sheldon
US Patent Document 4,505,835
URL: http://patft.uspto.gov/netacgi/nph-Parser?Sect2=PTO1&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&d=PALL&RefSrch=yes&Query=PN%2F4505835

Modified succinimides
patent, September 1986

Wollenberg, Robert; Plavac, Frank; Erdman, Timothy
US Patent Document 4,612,132
URL: http://patft.uspto.gov/netacgi/nph-Parser?Sect2=PTO1&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&d=PALL&RefSrch=yes&Query=PN%2F4612132

Friction reducing, antiwear additives
patent, April 1987

Horodysky, Andrew; Ashjian, Henry
US Patent Document 4,661,271
URL: http://patft.uspto.gov/netacgi/nph-Parser?Sect2=PTO1&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&d=PALL&RefSrch=yes&Query=PN%2F4661271

Oil additives containing a thiocarbamyl moiety
patent, March 1990

Brois, Stanley; Gutierrez, Antonio
US Patent Document 4,910,263
URL: http://patft.uspto.gov/netacgi/nph-Parser?Sect2=PTO1&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&d=PALL&RefSrch=yes&Query=PN%2F4910263

Amide containing friction modifier for use in power transmission fluids
patent, January 1996

Chandler, John; Gutierrez, Antonio; Ryer, Jack
US Patent Document 5,484,543
URL: http://patft.uspto.gov/netacgi/nph-Parser?Sect2=PTO1&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&d=PALL&RefSrch=yes&Query=PN%2F5484543

Fuel composition containing friction modifier
patent, December 2004

DeRosa, Thomas; DeBlase, Frank; Kaufman, Benjamin
US Patent Document 6,835,217
URL: http://patft.uspto.gov/netacgi/nph-Parser?Sect2=PTO1&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&d=PALL&RefSrch=yes&Query=PN%2F6835217

Lubricating composition containing friction modifier blend
patent, April 2014

Suen, Yat Fan
US Patent Document 8,703,680
URL: http://patft.uspto.gov/netacgi/nph-Parser?Sect2=PTO1&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&d=PALL&RefSrch=yes&Query=PN%2F8703680

Bleach compositions containing metal bleach catalyst, and bleach activators and/or organic percarboxylic acids
patent-application, January 2004

Perkins, Christopher Mark; Labeque, Regine; Williams, Barbara Kay
US Patent Application 10/408432; 20040002434
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220040002434%22.PGNR.&OS=DN/20040002434&RS=DN/20040002434

Synthesis of tris N-alkylated 1,4,7,10-tetraazacyclododecanes
patent-application, February 2005

Wong, Wing Tak; Li, Cong
US Patent Application 10/885140; 20050033106
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220050033106%22.PGNR.&OS=DN/20050033106&RS=DN/20050033106

Detection, monitoring and treatment of cancer
patent-application, July 2007

Bruce, James Ironside; Missailidis, Sotiris; Borbas, Katalin Eszter
US Patent Application 10/548718; 20070160526
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220070160526%22.PGNR.&OS=DN/20070160526&RS=DN/20070160526

Friction Modifiers for Slideway Applications
patent-application, December 2009

Devlin, Mark T.; Ryan, Helen T.; Hudson, Katie A.
US Patent Application 12/144010; 20090318319
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220090318319%22.PGNR.&OS=DN/20090318319&RS=DN/20090318319

Lube Base Oil, Process for Production Thereof, and Lubricating Oil Composition
patent-application, February 2010

Sano, Takashi; Shirahama, Shinichi; Tagawa, Kazuo
US Patent Application 12/225764; 20100041572
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220100041572%22.PGNR.&OS=DN/20100041572&RS=DN/20100041572

Lubricating Oil Composition for Internal Combustion Engine
patent-application, January 2011

Kasai, Moritsugu
US Patent Application 12/918426; 20110021393
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220110021393%22.PGNR.&OS=DN/20110021393&RS=DN/20110021393

Lubricant Composition, Fluorine-Based Compound, and Use Thereof
patent-application, September 2012

Sugiura, Hiroki; Harada, Masayuki; Kawata, Ken
US Patent Application 13/414042; 20120231297
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220120231297%22.PGNR.&OS=DN/20120231297&RS=DN/20120231297

Lubricating Oil Composition
patent-application, September 2012

Kamano, Hideki
US Patent Application 13/513234; 20120238481
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220120238481%22.PGNR.&OS=DN/20120238481&RS=DN/20120238481

Pyrrolidine-2,5-Dione Derivatives for Use in Friction Modification
patent-application, January 2014

Sheets, Roger M.; Ozbalik, Nubar
US Patent Application 14/020082; 20140011721
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220140011721%22.PGNR.&OS=DN/20140011721&RS=DN/20140011721

Friction Modifiers for Slideway Applications
patent-application, February 2014

Devlin, Mark T.; Ryan, Helen T.; Hudson, Katie A.
US Patent Application 14/064798; 20140051616
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220140051616%22.PGNR.&OS=DN/20140051616&RS=DN/20140051616

Dotam Derivatives for Therapeutic Use
patent-application, February 2017

Hu, Hai-Yu; Nazare, Marc; Han Lim, Ngee
US Patent Application 15/039068; 20170050988
URL: http://appft.uspto.gov/netacgi/nph-Parser?Sect1=PTO1&Sect2=HITOFF&d=PG01&p=1&u=%2Fnetahtml%2FPTO%2Fsrchnum.html&r=1&f=G&l=50&s1=%2220170050988%22.PGNR.&OS=DN/20170050988&RS=DN/20170050988

Computational and Experimental Studies on the Mechanism of Formation of Poly(hexahydrotriazine)s and Poly(hemiaminal)s from the Reactions of Amines with Formaldehyde
journal, September 2014

Jones, Gavin O.; García, Jeannette M.; Horn, Hans W.
Organic Letters, Vol. 16, Issue 20, p. 5502-5505
https://doi.org/10.1021/ol502840k

175. The reduction products of certain cyclic methyleneamines. Part II
journal, January 1932

Graymore, John
Journal of the Chemical Society (Resumed), Vol. 0, Issue 0, p. 1353-1357
https://doi.org/10.1039/jr9320001353

Transcription-Inhibition and Antitumor Activities of N-Alkylated Tetraazacyclododecanes
journal, December 2007

Xiong, Xiao-Qin; Liang, Feng; Yang, Li
Chemistry & Biodiversity, Vol. 4, Issue 12, p. 2791-2797
https://doi.org/10.1002/cbdv.200790228

Development of an Empirical Force Field for Silica. Application to the Quartz−Water Interface
journal, February 2006

Lopes, Pedro E. M.; Murashov, Vladimir; Tazi, Mouhsine
The Journal of Physical Chemistry B, Vol. 110, Issue 6
https://doi.org/10.1021/jp055341j

Charge equilibration for molecular dynamics simulations
journal, April 1991

Rappe, Anthony K.; Goddard, William A.
The Journal of Physical Chemistry, Vol. 95, Issue 8
https://doi.org/10.1021/j100161a070

New empirical approach for the structure and energy of covalent systems
journal, April 1988

Tersoff, J.
Physical Review B, Vol. 37, Issue 12
https://doi.org/10.1103/PhysRevB.37.6991

Structure and energetics of ligand binding to proteins:Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system
journal, January 1988

Dauber-Osguthorpe, Pnina; Roberts, Victoria A.; Osguthorpe, David J.
Proteins: Structure, Function, and Genetics, Vol. 4, Issue 1
https://doi.org/10.1002/prot.340040106

Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces
journal, August 1988

Maple, J. R.; Dinur, U.; Hagler, A. T.
Proceedings of the National Academy of Sciences, Vol. 85, Issue 15, p. 5350-5354
https://doi.org/10.1073/pnas.85.15.5350

Similar Records in DOE Patents and OSTI.GOV collections:

Alkyl-Cyclens as Effective Sulfur- and Phosphorus-Free Friction Modifiers for Boundary Lubrication

Journal Article Desanker, Michael [Department of Chemistry, ‡Department of Mechanical Engineering, and ∥Department of Materials Science and Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States]; He, Xingliang [Department of Chemistry, ‡Department of Mechanical Engineering, and ∥Department of Materials Science and Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States]; Lu, Jie [Department of Chemistry, ‡Department of Mechanical Engineering, and ∥Department of Materials Science and Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States]; ... - ACS Applied Materials and Interfaces

Modern automotive engines operate at higher power densities than ever before, driving a need for new lubricant additives capable of reducing friction and wear further than ever before while not poisoning the catalytic converter. Reported in this paper is a new class of molecular friction modifier (FM), represented by 1,4,7,10-tetradodecyl-1,4,7,10-tetraazacyclododecane (1a), designed to employ thermally stable, sulfur- and phosphorus-free alkyl-substituted nitrogen heterocycles with multiple nitrogen centers per molecule. The multiple nitrogen centers enable cooperative binding to a surface which provides strong surface adsorption and lubricant film durability in the boundary lubrication (BL) regime. A 1 wt % loading of themore »« less
DOI: https://doi.org/10.1021/acsami.6b15608
Producing carbon-based boundary films from catalytically active lubricant additives

Patent Erdemir, Ali; Mane, Anil U.; Elam, Jeffrey W.; ...

A lubricant composition includes an oil including a plurality of long-chain hydrocarbon molecules. A quantity of a catalytically active metal-organic additive is mixed with the oil. The metal-organic additive is formulated to fragment the long-chain hydrocarbon molecules of the oil into at least one of dimers and trimers under the influence of at least one of a mechanical loading and a thermal loading. In some embodiments, the metal-organic additive includes a compound of formula II: ##STR00001## where: X is Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Hf,more »« less
Full Text Available
Process for producing biodiesel, lubricants, and fuel and lubricant additives in a critical fluid medium

Patent Ginosar, Daniel M.; Fox, Robert V.

A process for producing alkyl esters useful in biofuels and lubricants by transesterifying glyceride- or esterifying free fatty acid-containing substances in a single critical phase medium is disclosed. The critical phase medium provides increased reaction rates, decreases the loss of catalyst or catalyst activity and improves the overall yield of desired product. The process involves the steps of dissolving an input glyceride- or free fatty acid-containing substance with an alcohol or water into a critical fluid medium; reacting the glyceride- or free fatty acid-containing substance with the alcohol or water input over either a solid or liquid acidic or basicmore »« less
Full Text Available
Methods to improve lubricity of fuels and lubricants

Patent Erdemir, Ali [Naperville, IL]

A method for providing lubricity in fuels and lubricants includes adding a boron compound to a fuel or lubricant to provide a boron-containing fuel or lubricant. The fuel or lubricant may contain a boron compound at a concentration between about 30 ppm and about 3,000 ppm and a sulfur concentration of less than about 500 ppm. A method of powering an engine to minimize wear, by burning a fuel containing boron compounds. The boron compounds include compound that provide boric acid and/or BO.sub.3 ions or monomers to the fuel or lubricant.
Full Text Available
Lubricants or lubricant additives composed of ionic liquids containing ammonium cations

Patent Qu, Jun [Knoxville, TN]; Truhan, Jr; John, J [Cookeville, TN]; ...

A lubricant or lubricant additive is an ionic liquid alkylammonium salt. The alkylammonium salt has the structure R.sub.xNH.sub.(4-x).sup.+,[F.sub.3C(CF.sub.2).sub.yS(O).sub.2].sub.2N.sup- .- where x is 1 to 3, R is independently C.sub.1 to C.sub.12 straight chain alkyl, branched chain alkyl, cycloalkyl, alkyl substituted cycloalkyl, cycloalkyl substituted alkyl, or, optionally, when x is greater than 1, two R groups comprise a cyclic structure including the nitrogen atom and 4 to 12 carbon atoms, and y is independently 0 to 11. The lubricant is effective for the lubrication of many surfaces including aluminum and ceramics surfaces.
Full Text Available

Similar Records

Title: Cyclen friction modifiers for boundary lubrication

Abstract

Citation Formats

Phosphorus-containing friction modifiers for functional fluids patent, January 1976

Middle distillate petroleum oils containing cold flow improving additives patent, May 1976

Lubricant oil composition containing a friction modifier patent, March 1985

Modified succinimides patent, September 1986

Friction reducing, antiwear additives patent, April 1987

Oil additives containing a thiocarbamyl moiety patent, March 1990

Amide containing friction modifier for use in power transmission fluids patent, January 1996

Fuel composition containing friction modifier patent, December 2004

Lubricating composition containing friction modifier blend patent, April 2014

Bleach compositions containing metal bleach catalyst, and bleach activators and/or organic percarboxylic acids patent-application, January 2004

Synthesis of tris N-alkylated 1,4,7,10-tetraazacyclododecanes patent-application, February 2005

Detection, monitoring and treatment of cancer patent-application, July 2007

Friction Modifiers for Slideway Applications patent-application, December 2009

Lube Base Oil, Process for Production Thereof, and Lubricating Oil Composition patent-application, February 2010

Lubricating Oil Composition for Internal Combustion Engine patent-application, January 2011

Lubricant Composition, Fluorine-Based Compound, and Use Thereof patent-application, September 2012

Lubricating Oil Composition patent-application, September 2012

Pyrrolidine-2,5-Dione Derivatives for Use in Friction Modification patent-application, January 2014

Friction Modifiers for Slideway Applications patent-application, February 2014

Dotam Derivatives for Therapeutic Use patent-application, February 2017

Computational and Experimental Studies on the Mechanism of Formation of Poly(hexahydrotriazine)s and Poly(hemiaminal)s from the Reactions of Amines with Formaldehyde journal, September 2014

175. The reduction products of certain cyclic methyleneamines. Part II journal, January 1932

Transcription-Inhibition and Antitumor Activities of N-Alkylated Tetraazacyclododecanes journal, December 2007

Development of an Empirical Force Field for Silica. Application to the Quartz−Water Interface journal, February 2006

Charge equilibration for molecular dynamics simulations journal, April 1991

New empirical approach for the structure and energy of covalent systems journal, April 1988

Structure and energetics of ligand binding to proteins:Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system journal, January 1988

Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces journal, August 1988

Phosphorus-containing friction modifiers for functional fluids
patent, January 1976

Middle distillate petroleum oils containing cold flow improving additives
patent, May 1976

Lubricant oil composition containing a friction modifier
patent, March 1985

Modified succinimides
patent, September 1986

Friction reducing, antiwear additives
patent, April 1987

Oil additives containing a thiocarbamyl moiety
patent, March 1990

Amide containing friction modifier for use in power transmission fluids
patent, January 1996

Fuel composition containing friction modifier
patent, December 2004

Lubricating composition containing friction modifier blend
patent, April 2014

Bleach compositions containing metal bleach catalyst, and bleach activators and/or organic percarboxylic acids
patent-application, January 2004

Synthesis of tris N-alkylated 1,4,7,10-tetraazacyclododecanes
patent-application, February 2005

Detection, monitoring and treatment of cancer
patent-application, July 2007

Friction Modifiers for Slideway Applications
patent-application, December 2009

Lube Base Oil, Process for Production Thereof, and Lubricating Oil Composition
patent-application, February 2010

Lubricating Oil Composition for Internal Combustion Engine
patent-application, January 2011

Lubricant Composition, Fluorine-Based Compound, and Use Thereof
patent-application, September 2012

Lubricating Oil Composition
patent-application, September 2012

Pyrrolidine-2,5-Dione Derivatives for Use in Friction Modification
patent-application, January 2014

Friction Modifiers for Slideway Applications
patent-application, February 2014

Dotam Derivatives for Therapeutic Use
patent-application, February 2017

Computational and Experimental Studies on the Mechanism of Formation of Poly(hexahydrotriazine)s and Poly(hemiaminal)s from the Reactions of Amines with Formaldehyde
journal, September 2014

175. The reduction products of certain cyclic methyleneamines. Part II
journal, January 1932

Transcription-Inhibition and Antitumor Activities of N-Alkylated Tetraazacyclododecanes
journal, December 2007

Development of an Empirical Force Field for Silica. Application to the Quartz−Water Interface
journal, February 2006

Charge equilibration for molecular dynamics simulations
journal, April 1991

New empirical approach for the structure and energy of covalent systems
journal, April 1988

Structure and energetics of ligand binding to proteins:Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system
journal, January 1988

Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces
journal, August 1988