Positions

Overview

  • Our research centers on the dynamics and structure of atomic and molecular clusters. We are particularly interested in the motion induced in the "solvent" cluster when a solute chromophore is electronically excited or emits. In addition, we are studying several approaches to locating the most stable geometry of clusters. This requires many-dimensional nonlinear optimitation techniques. We have used several variants of the genetic algorithm and basin-hopping methods, as well as more traditional simulated annealing approaches. The diagram shows the "evolution" of a Si7 cluster using a genetic algorithm. Shown is the best (most stable) individual in a population of candidate individuals at each generation. New individuals ("offspring") are created in the next generation by the exchange of genetic information between individuals in the gene pool. By the twelfth generation, the best possible individual (the global minimum) has been created.
  • Publications

    Academic Article

    Year Title
    2012 A gas chromatographic instrument for measurement of hydrogen cyanide in the lower atmosphereAtmospheric Measurement Techniques.  5:1229-1240. 2012
    2012 Calibration and intercomparison of acetic acid measurements using proton-transfer-reaction mass spectrometry (PTR-MS)Atmospheric Measurement Techniques.  5:2739-2750. 2012
    2011 Adlayer morphologies and free energy landscapes of clusters of bis-fullerenes on model gold surfaces.Journal of Physical Chemistry A.  115:7044-7054. 2011
    2011 Changes in monoterpene mixing ratios during summer storms in rural New Hampshire (USA)Atmospheric Chemistry and Physics.  11:11465-11476. 2011
    2010 A Modeling Study of the Self-Assembly of Various Hydrogen-Bonding Fullerene Derivatives on Au(111)Journal of Physical Chemistry C.  114:13071-13082. 2010
    2010 A comparison of GC-FID and PTR-MS toluene measurements in ambient air under conditions of enhanced monoterpene loadingAtmospheric Measurement Techniques.  3:959-980. 2010
    2009 Structures of Binary C60-C84 fullerene clusters.Journal of Physical Chemistry A.  113:4598-4603. 2009
    2009 Self-assembly and structural behavior of a model rigid C-60-terminated thiolate on Au(111)Chemical Physics Letters.  470:289-294. 2009
    2007 Nighttime nitrate radical chemistry at Appledore island, Maine during the 2004 international consortium for atmospheric research on transport and transformationJournal of Geophysical Research.  112. 2007
    2006 High-symmetry global minimum geometries for small mixed Ar/Xe Lennard-Jones clustersChemical Physics Letters.  418:79-83. 2006
    2005 Phase changes in Lennard-Jones mixed clusters with composition Ar(n)Xe(6-n) (n=0,1,2).Journal of Chemical Physics.  123:94505. 2005
    2005 Origin of the unusual kinetics of iron deposition in human H-chain ferritin.Journal of the American Chemical Society.  127:3885-3893. 2005
    2000 Hot atom reaction yields in Mu(*)+H-2 and T-*+H-2 from quasiclassical trajectory cross sections on the Liu-Siegbahn-Truhlar-Horowitz surfaceJournal of Chemical Physics.  112:9390-9403. 2000
    2000 Optimal annealing schedules for two-, three-, and four-level systems using a genetic algorithm approachJournal of Chemical Physics.  112:7964-7978. 2000
    1998 An investigation of two approaches to basin hopping minimization for atomic and molecular clustersChemical Physics Letters.  289:463-468. 1998
    1998 A study of genetic algorithm approaches to global geometry optimization of aromatic hydrocarbon microclustersJournal of Chemical Physics.  108:2208-2218. 1998
    1998 Structure of Na(3 P-2)-Ar-n clusters using semiempirical potentialsJournal of Chemical Physics.  108:308-316. 1998
    1997 Monte Carlo study of small benzene clusters .1. structure and internal motions - CommentJournal of Physical Chemistry B Journal of Physical Chemistry B Materials.  101:9137-9137. 1997
    1997 Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm methodJournal of Computational Chemistry.  18:1233-1244. 1997
    1996 Minimization of small silicon clusters using the space-fixed modified genetic algorithm methodChemical Physics Letters.  261:576-582. 1996
    1996 Global geometry optimization of atomic clusters using a modified genetic algorithm in space-fixed coordinatesJournal of Chemical Physics.  105:4700-4706. 1996
    1994 GEOMETRY-DEPENDENT TRENDS IN THE SCATTERING OF VAN-DER-WAALS CLUSTERS FROM CRYSTAL-SURFACESJournal of Physical Chemistry.  98:8600-8605. 1994
    1994 SEMICLASSICAL STUDY OF SUDDEN APPROXIMATIONS FOR ROTATIONALLY INELASTIC-SCATTERING OF AR+HFCanadian Journal of Chemistry.  72:985-994. 1994
    1994 QUANTUM EFFECTS IN AR+HF ROTATIONALLY INELASTIC-SCATTERING - A SEMICLASSICAL INTERPRETATIONJournal of Chemical Physics.  100:304-314. 1994
    1993 CLUSTER CATALYZED CHEMISORPTION OF H-2 ON SI(111)(1X1) - EFFECTS OF COLLISION SPEED AND CLUSTER GEOMETRYJournal of Chemical Physics.  99:6667-6676. 1993
    1993 EVALUATION OF THERMAL RATES FOR REACTIONS WITH INTERMEDIATE WELLS - REMOVAL OF BOUND-STATE CONTRIBUTIONS TO QUANTUM FLUX CORRELATION-FUNCTIONSJournal of Chemical Physics.  99:3516-3525. 1993
    1993 THE ROLE OF REACTANT ROTATION AND ROTATIONAL ALIGNMENT IN THE DISSOCIATIVE CHEMISORPTION OF HYDROGEN ON NI(100)Chemical Physics Letters.  205:515-520. 1993
    1993 QUANTUM EFFECTS IN THE INELASTIC-SCATTERING OF HF AND DF BY ARGONChemical Physics Letters.  202:291-296. 1993
    1993 CLUSTER CATALYZED CHEMISORPTION OF H2 ON SI(111)(1X1)Surface Science.  280:L253-L258. 1993
    1992 ISOTOPE EFFECTS IN HD(G)+W(001)Chemical Physics Letters.  193:115-122. 1992
    1991 CLASSICAL TRAJECTORY CALCULATIONS ON GAS-PHASE REACTIVE COLLISIONSInternational Reviews in Physical Chemistry.  10:107-121. 1991
    1990 EFFECT OF REACTANT ROTATION ON HYDROGEN-ATOM TRANSFERJournal of the American Chemical Society.  112:8165-8166. 1990
    1990 THE SCATTERING OF VANDERWAALS DIMERS FROM CRYSTAL-SURFACES - AN EXTENSION OF THE BINARY COLLISION MODELChemical Physics Letters.  173:189-194. 1990
    1989 THE EFFECT OF REAGENT ROTATION ON CHEMICAL-REACTIVITY - F + H-2 REVISITEDJournal of Chemical Physics.  91:6906-6918. 1989
    1989 THE EFFECT OF REAGENT ROTATION ON REACTIVITY - CLASSICAL DECOUPLING APPROXIMATIONSChemical Physics Letters.  158:356-361. 1989
    1988 A STATIONARY PHASE STUDY OF MJ RAINBOWS IN MOLECULE-CORRUGATED SURFACE SCATTERINGJournal of Chemical Physics.  89:6515-6522. 1988
    1988 EFFECT OF REAGENT ROTATION ON HYDROGEN ISOTOPE BRANCHING RATIOSJournal of Physical Chemistry.  92:6289-6293. 1988
    1988 THE EFFECT OF REAGENT ROTATION IN THE REACTION OH(J)+H2(J')-]H2O+HJournal of Chemical Physics.  88:7424-7433. 1988
    1987 MJ RAINBOWS IN MOLECULE SURFACE SCATTERINGChemical Physics Letters.  140:520-524. 1987
    1987 THE EFFECT OF OH ROTATION ON THE REACTION OH(V=0,J)+H-2-]H20+HJournal of Chemical Physics.  87:3698-3699. 1987
    1987 EFFECT OF REACTANT ROTATION ON REACTIVITY - COMPARISON OF EXACT COPLANAR RESULTS AND A MODEL CALCULATION FOR H + H-2Journal of Physical Chemistry.  91:1400-1404. 1987
    1987 THE EFFECT OF POTENTIAL PARAMETERS ON ALIGNMENT IN MOLECULE-CRYSTAL COLLISIONSChemical Physics Letters.  133:415-419. 1987
    1987 THE EFFECT OF REAGENT ROTATION ON STERIC REQUIREMENTS OF ELEMENTARY EXCHANGE-REACTIONS - COMMENTChemical Physics Letters.  133:185-186. 1987
    1986 MOLECULAR-BEAM SCATTERING MEASUREMENTS OF DIFFERENTIAL CROSS-SECTIONS FOR D+H2(V=0)-]HD+H AT ECM=1.5 EVJournal of Chemical Physics.  85:6396-6419. 1986
    1986 EFFECT OF REACTANT ROTATION ON REACTIVITY - A COMPARISON OF CLASSICAL AND QUANTUM EFFECTS IN A MODEL SYSTEMChemical Physics Letters.  130:249-253. 1986
    1986 TOTAL REACTION PROBABILITIES FOR TRANSLATIONALLY HOT (3.7 EV) D-ATOMS REACTING WITH H-2 AND THEIR ASTROPHYSICAL IMPLICATIONSInternational Journal of Chemical Kinetics.  18:977-991. 1986
    1985 DYNAMICS OF NONADIABATIC REACTIONS (THEORY) .1. BRANCHING RATIOS FOR EARLY AND LATE SEAMSJournal of Chemical Physics.  82:161-169. 1985
    1985 DYNAMICS OF NONADIABATIC REACTIONS (THEORY) .2. PRODUCT VIBRATIONAL-EXCITATIONJournal of Chemical Physics.  82:170-174. 1985
    1985 THE EFFECT OF SURFACE CORRUGATION ON MOLECULE-CRYSTAL COLLISIONSChemical Physics Letters.  119:533-537. 1985
    1984 EFFECT OF REAGENT ROTATION ON BIMOLECULAR COLLISIONS - H + H2(J)Chemical Physics Letters.  108:67-70. 1984
    1984 MOLECULAR-BEAM MEASUREMENTS OF DIFFERENTIAL CROSS-SECTIONS FOR THE REACTION D+H2-]HD+HATECM=1.0EVJournal of Chemical Physics.  80:2230-2232. 1984
    1984 ROTATIONAL ENERGY-TRANSFER IN H + H-2(V) INELASTIC-COLLISIONSJournal of Chemical Physics.  81:2684-2688. 1984
    1984 ROTATIONALLY INELASTIC-COLLISIONS STUDIED BY USING MODEL POTENTIAL-ENERGY SURFACES .1. POLARIZATION AND RAINBOW EFFECTS AND THEIR DEPENDENCE ON THE ATTRACTIVE WELLJournal of Physical Chemistry.  88:883-891. 1984
    1984 SPECTROSCOPY OF THE TRANSITION-STATE (THEORY) .2. ABSORPTION BY H-3 TRANSITION-STATE IN H+H-2-]H3 TRANSITION-STATE -] H-2+HJournal of Chemical Physics.  80:4025-4034. 1984
    1984 SPECTROSCOPY OF THE TRANSITION-STATE (THEORY) .3. ABSORPTION BY H-3++ IN THE 3-DIMENSIONAL REACTION H+H2Journal of Physical Chemistry.  88:4064-4068. 1984
    1983 AN INVESTIGATION OF THE ORIGIN OF STRUCTURE IN THE 3-DIMENSIONAL F+H2 REACTIONChemical Physics Letters.  95:33-37. 1983
    1982 A SIMPLE TECHNIQUE FOR OBTAINING REACTIVE DIFFERENTIAL CROSS-SECTIONS FROM HIGHLY-AVERAGED TRAJECTORY DATAChemical Physics Letters.  86:33-37. 1982
    1982 CLASSICAL DEPENDENCE OF POLARIZATION ON POTENTIAL-ENERGY SURFACE IN ROTATIONALLY INELASTIC-COLLISIONSChemical Physics Letters.  85:456-460. 1982
    1982 REACTIVE CROSS-SECTIONS FOR ISOTOPIC VARIANTS OF THE H'+H''BR ABSTRACTION REACTION - A CLASSICAL TRAJECTORY STUDYJournal of Chemical Physics.  76:938-944. 1982
    1981 ISOTOPE EFFECTS IN ABSTRACTION AND EXCHANGE-REACTIONS H + H'BRInternational Journal of Chemical Kinetics.  13:845-854. 1981
    1981 QUASI-PERIODIC MOTION IN COLLINEAR HEH2+Chemical Physics Letters.  81:508-512. 1981
    1981 QUASICLASSICAL TRAJECTORY STUDIES OF THE H+H-2 REACTION ON AN ACCURATE POTENTIAL-ENERGY SURFACE .3. COMPARISON OF RATE CONSTANTS AND CROSS-SECTIONS WITH EXPERIMENTJournal of Chemical Physics.  75:1794-1803. 1981
    1981 QUASICLASSICAL TRAJECTORY STUDIES OF THE H+H2 REACTION ON AN ACCURATE POTENTIAL-ENERGY SURFACE .2. EFFECT OF INITIAL VIBRATION AND ROTATION ON REACTIVITYJournal of Chemical Physics.  74:1017-1025. 1981
    1981 VIBRATIONAL RAINBOWSJournal of Chemical Physics.  75:196-202. 1981
    1980 INTEGRAL AND DIFFERENTIAL CROSS-SECTIONS FOR THE H2(NU-I=1) + H REACTION - A COMPARISON BETWEEN AVERAGE-L LABELED INFINITE-ORDER SUDDEN APPROXIMATION AND CLASSICAL TREATMENTSChemical Physics Letters.  72:269-274. 1980
    1980 QUASICLASSICAL TRAJECTORY STUDIES OF H+H-2 ON AN ACCURATE POTENTIAL-ENERGY SURFACE .1. ISOTOPE EFFECTSJournal of Chemical Physics.  73:217-225. 1980
    1979 APPLICATION OF NON-INTEGER BESSEL UNIFORM APPROXIMATION TO INELASTIC MOLECULAR-COLLISIONSMolecular Physics.  37:15-25. 1979
    1979 NON-INTEGER BESSEL UNIFORM APPROXIMATION FOR USE IN SEMI-CLASSICAL COLLISION THEORYMolecular Physics.  37:1-13. 1979
    1979 QUASICLASSICAL CROSS-SECTIONS FOR THE H+H2(O,O)-]H+H2 REACTION - COMPARISON OF THE SIEGBAHN-LIU-TRUHLAR-HOROWITZ AND THE PORTER-KARPLUS POTENTIAL SURFACESJournal of Chemical Physics.  70:5314-5315. 1979
    1979 QUASICLASSICAL TRAJECTORY CALCULATIONS FOR H+H2 (NU=1) ON A NEW POTENTIAL-ENERGY SURFACEChemical Physics Letters.  66:4874-4492. 1979
    1976 SEMICLASSICAL THEORY OF MOLECULAR-COLLISIONS - COLLINEAR ATOM HARMONIC-OSCILLATOR COLLISIONS WITH ATTRACTIVE INTERACTIONSMolecular Physics.  32:1123-1135. 1976

    Conference Proceeding

    Year Title
    2006 Nighttime oxidation of VOCs at a remote location during ICARTT 2004ACS National Meeting Book of Abstracts. 2006
    2006 Reaction of chlorine atoms with monoterpene-air mixturesACS National Meeting Book of Abstracts. 2006
    2005 Properties of small mixed argon-xenon Lennard-Jones clustersACS National Meeting Book of Abstracts. U2859-U2859. 2005
    2005 Density functional study of the chlorine plus peroxymethyl radical reaction.ACS National Meeting Book of Abstracts. U744-U744. 2005
    1999 Pericyclic routes to strained molecules: Theoretical and experimental studies.ACS National Meeting Book of Abstracts. U88-U88. 1999
    1993 EVALUATION OF THERMAL RATES FOR REACTIONS WITH INTERMEDIATE WELLS - REMOVAL OF BOUND-STATE CONTRIBUTIONS TO QUANTUM FLUX CORRELATION-FUNCTIONSACS National Meeting Book of Abstracts. 202-PHYS. 1993
    1990 SCATTERING OF VANDERWAALS CLUSTERS FROM SOLID-SURFACES - A THEORETICAL TREATMENTACS National Meeting Book of Abstracts. 67-PHYS. 1990
    1990 THE ROLE OF REAGENT ROTATION IN PROMOTING HEAVY+LIGHT-HEAVY REACTIONSACS National Meeting Book of Abstracts. 109-PHYS. 1990
    1988 ANGULAR-MOMENTUM ALIGNMENT IN MOLECULE-CRYSTAL COLLISIONSACS National Meeting Book of Abstracts. 234-PHYS. 1988
    1988 EFFECT OF REAGENT ROTATION ON THE REACTION OH + H-2-] H2O + HACS National Meeting Book of Abstracts. 167-PHYS. 1988
    1982 ENERGY-REQUIREMENTS AND ENERGY DISPOSAL IN SIMPLE EXCHANGE-REACTIONSACS National Meeting Book of Abstracts. 122-PHYS. 1982

    Teaching Activities

  • General Chemistry I Taught course 2018
  • Physical Chemistry III Taught course 2018
  • Chem Principles for Engineers Taught course 2018
  • Physical Chemistry I Taught course 2017
  • Physical Chemistry III Taught course 2017
  • Physical Chemistry II Taught course 2017
  • Hon/The Story of Oxygen Taught course 2016
  • Physical Chemistry III Taught course 2016
  • Doctoral Research Taught course 2016
  • Hon/The Story of Oxygen Taught course 2016
  • Independent Study Taught course 2016
  • Physical Chemistry Laboratory Taught course 2016
  • Physical Chemistry Laboratory Taught course 2016
  • Physical Chemistry Laboratory Taught course 2016
  • Physical Chemistry Laboratory Taught course 2016
  • Physical Chemistry Laboratory Taught course 2016
  • Doctoral Research Taught course 2015
  • Graduate Writing Portfolio Taught course 2015
  • Physical Chemistry III Taught course 2015
  • Presentation Portfolio Taught course 2015
  • Sem/Analytical-Physical Taught course 2015
  • Advanced Physical Chemistry I Taught course 2014
  • Physical Chemistry III Taught course 2014
  • Physical Chemistry III Taught course 2014
  • Doctoral Research Taught course 2014
  • Graduate Writing Portfolio Taught course 2014
  • Physical Chemistry II Taught course 2014
  • Education And Training

  • B.S. Chemistry, University of Manchester
  • M.S. Theoretical&Math.L Physics, University of Manchester
  • Ph.D. Theoretical&Math.L Physics, University of Manchester
  • Full Name

  • Howard Mayne