-
1
-
-
0029479798
-
Closed pyrolyses of the isoprenoid algaenan of Botryococcus braunii, L race: Geochemical implications for derived kerogens
-
Behar F., Derenne S., and Largeau C. Closed pyrolyses of the isoprenoid algaenan of Botryococcus braunii, L race: Geochemical implications for derived kerogens. Geochimica et Cosmochimica Acta 59 (1995) 2983-2997
-
(1995)
Geochimica et Cosmochimica Acta
, vol.59
, pp. 2983-2997
-
-
Behar, F.1
Derenne, S.2
Largeau, C.3
-
2
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen H.J.C., Postma W.F., van Gunsteren A., Dinola A., and Haak J.R. Molecular dynamics with coupling to an external bath. The Journal of Chemical Physics 81 (1984) 3684-3690
-
(1984)
The Journal of Chemical Physics
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, W.F.2
van Gunsteren, A.3
Dinola, A.4
Haak, J.R.5
-
3
-
-
0032902812
-
A high molecular weight complex lipid, aliphatic polyaldehyde tetraterpenediol polyacetal from Botryococcus braunii (L race)
-
Berthéas O., Metzger P., and Largeau C. A high molecular weight complex lipid, aliphatic polyaldehyde tetraterpenediol polyacetal from Botryococcus braunii (L race). Phytochemistry 50 (1999) 85-96
-
(1999)
Phytochemistry
, vol.50
, pp. 85-96
-
-
Berthéas, O.1
Metzger, P.2
Largeau, C.3
-
4
-
-
33644817086
-
Empirical potential for hydrocarbons for use in simulating the chemical vapour deposition of diamond films
-
Brenner D.W. Empirical potential for hydrocarbons for use in simulating the chemical vapour deposition of diamond films. Physical Review B 42 (1990) 9458-9471
-
(1990)
Physical Review B
, vol.42
, pp. 9458-9471
-
-
Brenner, D.W.1
-
5
-
-
33644894526
-
Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field
-
Buehler M.J., van Duin A.C.T., and Goddard III W.A. Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field. Physical Revue Letters 96 (2006) 095505
-
(2006)
Physical Revue Letters
, vol.96
, pp. 095505
-
-
Buehler, M.J.1
van Duin, A.C.T.2
Goddard III, W.A.3
-
6
-
-
33644950517
-
Mechanical properties of connected carbon nanorings via molecular dynamics simulation
-
Chen N., Lusk M.T., van Duin A.C.T., and Goddard III W.A. Mechanical properties of connected carbon nanorings via molecular dynamics simulation. Physical Revue B 72 (2005) 085416
-
(2005)
Physical Revue B
, vol.72
, pp. 085416
-
-
Chen, N.1
Lusk, M.T.2
van Duin, A.C.T.3
Goddard III, W.A.4
-
7
-
-
18744389144
-
Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF Reactive Force Field
-
Chenoweth K., Cheung S., van Duin A.C.T., Goddard III W.A., and Kober E.M. Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF Reactive Force Field. Journal of American Chemical Society 127 (2005) 7192-7202
-
(2005)
Journal of American Chemical Society
, vol.127
, pp. 7192-7202
-
-
Chenoweth, K.1
Cheung, S.2
van Duin, A.C.T.3
Goddard III, W.A.4
Kober, E.M.5
-
8
-
-
39649123288
-
ReaxFF reactive force field for molecular dynamics simulations on hydrocarbon combustion
-
Chenoweth K., van Duin A.C.T., and Goddard III W.A. ReaxFF reactive force field for molecular dynamics simulations on hydrocarbon combustion. Journal of Physical Chemistry A 112 (2008) 1040-1053
-
(2008)
Journal of Physical Chemistry A
, vol.112
, pp. 1040-1053
-
-
Chenoweth, K.1
van Duin, A.C.T.2
Goddard III, W.A.3
-
9
-
-
42149099880
-
Improved transition path sampling methods for simulation of rare events
-
Chopra M., Malshe R., Reddy A.S., and de Pablo J.J. Improved transition path sampling methods for simulation of rare events. Journal of Chemical Physics 128 14 (2008) 144104
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.14
, pp. 144104
-
-
Chopra, M.1
Malshe, R.2
Reddy, A.S.3
de Pablo, J.J.4
-
10
-
-
33846471000
-
Predicting oil an gas compositional yields via chemical structure-chemical yield modelling (CS-CYM): part 1 - concepts and implementation
-
Freund H., Walters C.C., Kelemen S.R., Siskin M., Gorbaty M.L., Curry D.J., and Bence A.E. Predicting oil an gas compositional yields via chemical structure-chemical yield modelling (CS-CYM): part 1 - concepts and implementation. Organic Geochemistry 38 (2007) 288-305
-
(2007)
Organic Geochemistry
, vol.38
, pp. 288-305
-
-
Freund, H.1
Walters, C.C.2
Kelemen, S.R.3
Siskin, M.4
Gorbaty, M.L.5
Curry, D.J.6
Bence, A.E.7
-
11
-
-
33746590287
-
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes
-
Goddard III W.A., Merinov B., van Duin A.C.T., Jacob T., Blanco M., Molinero V., Jang S.S., and Jang Y.H. Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation 32 (2006) 251-268
-
(2006)
Molecular Simulation
, vol.32
, pp. 251-268
-
-
Goddard III, W.A.1
Merinov, B.2
van Duin, A.C.T.3
Jacob, T.4
Blanco, M.5
Molinero, V.6
Jang, S.S.7
Jang, Y.H.8
-
12
-
-
33749150817
-
Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoOx
-
Goddard III W.A., van Duin A.C.T., Chenoweth K., Cheng M.-J., Pudar S., Oxgaard J., Merinov B., Jang Y.H., and Persson P. Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoOx. Topics in Catalysis 38 (2006) 93-103
-
(2006)
Topics in Catalysis
, vol.38
, pp. 93-103
-
-
Goddard III, W.A.1
van Duin, A.C.T.2
Chenoweth, K.3
Cheng, M.-J.4
Pudar, S.5
Oxgaard, J.6
Merinov, B.7
Jang, Y.H.8
Persson, P.9
-
13
-
-
20344381581
-
Optimization and application of lithium parameters for the reactive force field, ReaxFF
-
Han S.S., van Duin A.C.T., Goddard III W.A., and Lee H.M. Optimization and application of lithium parameters for the reactive force field, ReaxFF. Journal of Physical Chemistry A 109 (2005) 4575-4582
-
(2005)
Journal of Physical Chemistry A
, vol.109
, pp. 4575-4582
-
-
Han, S.S.1
van Duin, A.C.T.2
Goddard III, W.A.3
Lee, H.M.4
-
14
-
-
0003086240
-
Physikalische Probleme der Inkohlung
-
Huck G., and Karweil J. Physikalische Probleme der Inkohlung. Brennstoff-Chemie 36 (1955) 1-11
-
(1955)
Brennstoff-Chemie
, vol.36
, pp. 1-11
-
-
Huck, G.1
Karweil, J.2
-
16
-
-
60249086569
-
Chemical structural and composition yields model for predicting hydrocarbon thermolysis products. US Patent Publication
-
No. 2004/0019437 ExxonMobil Upstraem Research Co, Houston, TX assignee, 21 claims, 10 pp
-
Kelemen, S.R., Freund, H., Siskin, M., Carry, D.J., Xiao, Y., Olmstead, W.N., Gorbaty, M.L., Bence, A.E., 2004. Chemical structural and composition yields model for predicting hydrocarbon thermolysis products. US Patent Publication No. 2004/0019437 ExxonMobil Upstraem Research Co., Houston, TX (assignee), 21 claims, 10 pp.
-
(2004)
-
-
Kelemen, S.R.1
Freund, H.2
Siskin, M.3
Carry, D.J.4
Xiao, Y.5
Olmstead, W.N.6
Gorbaty, M.L.7
Bence, A.E.8
-
17
-
-
60249099557
-
Stabilité thermique de composés hydroaromatiques et aromatiques des fluides pétroliers : Etude experimentale, modélisation théorique et cinétique
-
Leininger J.-P. Stabilité thermique de composés hydroaromatiques et aromatiques des fluides pétroliers : Etude experimentale, modélisation théorique et cinétique. Thèse de doctorat de l'Université Pierre et Marie Curie (2007) 253
-
(2007)
Thèse de doctorat de l'Université Pierre et Marie Curie
, pp. 253
-
-
Leininger, J.-P.1
-
18
-
-
39749128363
-
Two theoretical simulations of hydrocarbons thermal cracking: Reactive force field and density functional calculations
-
Leininger J.-P., Minot C., and Lorant F. Two theoretical simulations of hydrocarbons thermal cracking: Reactive force field and density functional calculations. Journal of Molecular Structure: THEOCHEM 852 (2008) 62-70
-
(2008)
Journal of Molecular Structure: THEOCHEM
, vol.852
, pp. 62-70
-
-
Leininger, J.-P.1
Minot, C.2
Lorant, F.3
-
20
-
-
33645686437
-
Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF Reactive Force Field
-
Ludwig J., Vlachos D.G., van Duin A.C.T., and Goddard III W.A. Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF Reactive Force Field. Journal of Physical Chemistry B 110 (2006) 4274-4282
-
(2006)
Journal of Physical Chemistry B
, vol.110
, pp. 4274-4282
-
-
Ludwig, J.1
Vlachos, D.G.2
van Duin, A.C.T.3
Goddard III, W.A.4
-
21
-
-
0342876686
-
Electronegativity-equalization method for the calculation of atomic charges in molecules
-
Mortier W.J., Ghosh S.K., and Shankar S.J. Electronegativity-equalization method for the calculation of atomic charges in molecules. Journal of American Chemical Society 108 (1986) 4315
-
(1986)
Journal of American Chemical Society
, vol.108
, pp. 4315
-
-
Mortier, W.J.1
Ghosh, S.K.2
Shankar, S.J.3
-
22
-
-
0034815839
-
A model for lignin alteration-part I: a kinetic reaction-network model
-
Payne D.F., and Ortoleva P.J. A model for lignin alteration-part I: a kinetic reaction-network model. Organic Geochemistry 32 9 (2002) 1073-1085
-
(2002)
Organic Geochemistry
, vol.32
, Issue.9
, pp. 1073-1085
-
-
Payne, D.F.1
Ortoleva, P.J.2
-
23
-
-
0001349843
-
Valence bond concepts applied to the molecular mechanics description of molecular shapes. 1. Application to nonhypervalent molecules of the p-block
-
Root D.M., Landis C.R., and Cleveland T. Valence bond concepts applied to the molecular mechanics description of molecular shapes. 1. Application to nonhypervalent molecules of the p-block. Journal of American Chemical Society 115 (1993) 4201-4209
-
(1993)
Journal of American Chemical Society
, vol.115
, pp. 4201-4209
-
-
Root, D.M.1
Landis, C.R.2
Cleveland, T.3
-
24
-
-
60249083765
-
-
PhD Thesis. The University of Wisconsin, Madison, Source DAI-B, June, 178 pp
-
Root, M.D., 1997. Valence bond principles applied to the molecular mechanics description of molecular shapes. PhD Thesis. The University of Wisconsin - Madison, Source DAI-B 57/12, p. 7525, June 1997, 178 pp.
-
(1997)
Valence bond principles applied to the molecular mechanics description of molecular shapes
-
-
Root, M.D.1
-
25
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
Rappé A.K., Casewit C.J., Colwell K.S., Goddard III W.A., and Skid W.M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. Journal of American Chemical Society 114 (1992) 10024-10039
-
(1992)
Journal of American Chemical Society
, vol.114
, pp. 10024-10039
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard III, W.A.4
Skid, W.M.5
-
26
-
-
33748481964
-
Charge equilibration for molecular-dynamics simulations
-
Rappé A.K., and Goddard III W.A. Charge equilibration for molecular-dynamics simulations. Journal of Physical Chemistry 95 (1991) 3358-3363
-
(1991)
Journal of Physical Chemistry
, vol.95
, pp. 3358-3363
-
-
Rappé, A.K.1
Goddard III, W.A.2
-
27
-
-
60249097579
-
Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 1: experimental data and structural evolution
-
Salmon E., Behar F., Lorant F., Hatcher P.G., Metzger P., and Marquaire P.-M. Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 1: experimental data and structural evolution. Organic Geochemistry 40 (2009) 400-415
-
(2009)
Organic Geochemistry
, vol.40
, pp. 400-415
-
-
Salmon, E.1
Behar, F.2
Lorant, F.3
Hatcher, P.G.4
Metzger, P.5
Marquaire, P.-M.6
-
28
-
-
0024866476
-
Asphaltene reaction pathways - V. Chemical and mathematical modeling
-
Savage P.E., and Klein M.T. Asphaltene reaction pathways - V. Chemical and mathematical modeling. Chemical Engineering Science 44 (1989) 393-404
-
(1989)
Chemical Engineering Science
, vol.44
, pp. 393-404
-
-
Savage, P.E.1
Klein, M.T.2
-
29
-
-
0024036668
-
General model of coal devolatilization
-
Solomon P.R., Hamblen D.G., Carangelo R.M., Serio M.A., and Deshpande G.V. General model of coal devolatilization. Energy & Fuels 2 (1988) 405-422
-
(1988)
Energy & Fuels
, vol.2
, pp. 405-422
-
-
Solomon, P.R.1
Hamblen, D.G.2
Carangelo, R.M.3
Serio, M.A.4
Deshpande, G.V.5
-
30
-
-
8344220786
-
Shock waves in high-energy materials: the initial chemical events in nitramine RDX
-
Strachan A., van Duin A.C.T., Chakraborty D., Dasgupta S., and Goddard III W.A. Shock waves in high-energy materials: the initial chemical events in nitramine RDX. Physical Revue Letters 91 (2003) 098301
-
(2003)
Physical Revue Letters
, vol.91
, pp. 098301
-
-
Strachan, A.1
van Duin, A.C.T.2
Chakraborty, D.3
Dasgupta, S.4
Goddard III, W.A.5
-
31
-
-
16444366630
-
New empirical approach for the structure and energy of covalent systems
-
Tersoff J. New empirical approach for the structure and energy of covalent systems. Journal of Physical Revue B 37 (1988) 6991
-
(1988)
Journal of Physical Revue B
, vol.37
, pp. 6991
-
-
Tersoff, J.1
-
32
-
-
0014496432
-
Premières données sur les mécanismes et la cinétique de la formation du pétrole dans les bassins sédimentaires. Simulation d'un schéma réactionnel sur ordinateur
-
Tissot B. Premières données sur les mécanismes et la cinétique de la formation du pétrole dans les bassins sédimentaires. Simulation d'un schéma réactionnel sur ordinateur. Oil & Gas Science and Technology 24 (1969) 470-501
-
(1969)
Oil & Gas Science and Technology
, vol.24
, pp. 470-501
-
-
Tissot, B.1
-
33
-
-
12444287344
-
Vers l'évaluation quantitative du pétrole formé dans les bassins sédimentaires
-
Tissot B. Vers l'évaluation quantitative du pétrole formé dans les bassins sédimentaires. Revue Association Français Technologie Pétrole 222 (1973) 27-31
-
(1973)
Revue Association Français Technologie Pétrole
, vol.222
, pp. 27-31
-
-
Tissot, B.1
-
35
-
-
0037242129
-
Computational chemical investigation into isorenieratene cyclisation
-
Van Duin A.C.T., and Sinninghe Damsté J.S. Computational chemical investigation into isorenieratene cyclisation. Organic Geochemistry 34 (2003) 515-526
-
(2003)
Organic Geochemistry
, vol.34
, pp. 515-526
-
-
Van Duin, A.C.T.1
Sinninghe Damsté, J.S.2
-
36
-
-
23744481057
-
Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide
-
Van Duin A.C.T., Zeiri Y., Dubnikova F., Kosloff R., and Goddard III W.A. Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide. Journal of American Chemical Society 127 (2005) 11053-11062
-
(2005)
Journal of American Chemical Society
, vol.127
, pp. 11053-11062
-
-
Van Duin, A.C.T.1
Zeiri, Y.2
Dubnikova, F.3
Kosloff, R.4
Goddard III, W.A.5
-
37
-
-
84921076431
-
Principal phase of oil formation. Moskow Univ. Vestnik 6, 3-6 (in Russian), English Translation
-
Vassoevich N.B., Korchagina, Yu I., Lopatin N.V., and Chernyshev V.V. Principal phase of oil formation. Moskow Univ. Vestnik 6, 3-6 (in Russian), English Translation. International Geology Review 12 (1969) 1276-1296
-
(1969)
International Geology Review
, vol.12
, pp. 1276-1296
-
-
Vassoevich, N.B.1
Korchagina2
Yu, I.3
Lopatin, N.V.4
Chernyshev, V.V.5
-
38
-
-
0018907574
-
Time and temperature in petroleum formation/application of Lopatin's method to petroleum exploration
-
Waples D.W. Time and temperature in petroleum formation/application of Lopatin's method to petroleum exploration. American Association of Petroleum Geologists Bulletin 64 (1980) 916-926
-
(1980)
American Association of Petroleum Geologists Bulletin
, vol.64
, pp. 916-926
-
-
Waples, D.W.1
|