-
1
-
-
34247356978
-
Quantum Structure of the Intermolecular Proton Bond
-
Roscioli, J. R.; McCunn, L. R.; Johnson, M. A. Quantum Structure of the Intermolecular Proton Bond. Science 2007, 316, 249-254.
-
(2007)
Science
, vol.316
, pp. 249-254
-
-
Roscioli, J.R.1
McCunn, L.R.2
Johnson, M.A.3
-
2
-
-
74549174631
-
How the Shape of an H-Bonded Network Controls Proton-Coupled Water Activation in HONO Formation
-
Relph, R. A.; Guasco, T. L.; Elliott, B. M.; Kamrath, M. Z.; McCoy, A. B.; Steele, R. P.; Schofield, D. P.; Jordan, K. D.; Viggiano, A. A.; Ferguson, E. E.; et al. How the Shape of an H-Bonded Network Controls Proton-Coupled Water Activation in HONO Formation. Science 2010, 327, 308-312.
-
(2010)
Science
, vol.327
, pp. 308-312
-
-
Relph, R.A.1
Guasco, T.L.2
Elliott, B.M.3
Kamrath, M.Z.4
McCoy, A.B.5
Steele, R.P.6
Schofield, D.P.7
Jordan, K.D.8
Viggiano, A.A.9
Ferguson, E.E.10
-
3
-
-
80053100607
-
Infrared Photodissociation Spectroscopy of Copper Carbonyls
-
Brathwaite, A. D.; Reed, Z. D.; Duncan, M. A. Infrared Photodissociation Spectroscopy of Copper Carbonyls. J. Phys. Chem. A 2011, 115, 10461-10469.
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 10461-10469
-
-
Brathwaite, A.D.1
Reed, Z.D.2
Duncan, M.A.3
-
4
-
-
84863393629
-
Direct Determination of Docking Motifs in Multiple-Contact, Non-Covalent Host-Guest Linkages Through Mass-Selective Vibrational Spectroscopy of Cold Ionic Clusters
-
Garand, E.; Kamrath, M. Z.; Jordan, P. A.; Wolk, A. B.; McCoy, A. B.; Miller, S. J.; Johnson, M. A. Direct Determination of Docking Motifs in Multiple-Contact, Non-Covalent Host-Guest Linkages Through Mass-Selective Vibrational Spectroscopy of Cold Ionic Clusters. Science 2012, 395, 694-698.
-
(2012)
Science
, vol.395
, pp. 694-698
-
-
Garand, E.1
Kamrath, M.Z.2
Jordan, P.A.3
Wolk, A.B.4
McCoy, A.B.5
Miller, S.J.6
Johnson, M.A.7
-
5
-
-
0033653389
-
Molecular Rotation in the Presence of Intramolecular Vibrational Energy Redistribution
-
Keske, J.; McWhorter, D. A.; Pate, B. H. Molecular Rotation in the Presence of Intramolecular Vibrational Energy Redistribution. Int. Rev. Phys. Chem. 2000, 19, 363-407.
-
(2000)
Int. Rev. Phys. Chem.
, vol.19
, pp. 363-407
-
-
Keske, J.1
McWhorter, D.A.2
Pate, B.H.3
-
7
-
-
78049385480
-
Rate of Gas Phase Association of Hydroxyl Radical and Nitrogen Dioxide
-
Mollner, A. K.; Valluvadasan, S.; Feng, L.; Sprague, M. K.; Okumura, M.; Milligan, D. B.; Bloss, W. J.; Sander, S. P.; Martien, P. T.; Harley, R. A.; et al. Rate of Gas Phase Association of Hydroxyl Radical and Nitrogen Dioxide. Science 2010, 330, 646-649.
-
(2010)
Science
, vol.330
, pp. 646-649
-
-
Mollner, A.K.1
Valluvadasan, S.2
Feng, L.3
Sprague, M.K.4
Okumura, M.5
Milligan, D.B.6
Bloss, W.J.7
Sander, S.P.8
Martien, P.T.9
Harley, R.A.10
-
8
-
-
65249162869
-
Weakly Bound Molecules in the Atmosphere: A Case Study of HOOO
-
Murray, C.; Derro, E. L.; Sechler, T. D.; Lester, M. I. Weakly Bound Molecules in the Atmosphere: A Case Study of HOOO. Acc. Chem. Res. 2009, 42, 419-427.
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 419-427
-
-
Murray, C.1
Derro, E.L.2
Sechler, T.D.3
Lester, M.I.4
-
9
-
-
46449099397
-
The Structure and Spectra of Organic Peroxy Radicals
-
Sharp, E. N.; Rupper, P.; Miller, T. A. The Structure and Spectra of Organic Peroxy Radicals. Phys. Chem. Chem. Phys. 2008, 10, 3955-3981.
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 3955-3981
-
-
Sharp, E.N.1
Rupper, P.2
Miller, T.A.3
-
10
-
-
77950961195
-
Quantum-Chemical Calculation of Spectroscopic Parameters for Rotational Spectroscopy
-
Puzzarini, C.; Stanton, J. F.; Gauss, J. Quantum-Chemical Calculation of Spectroscopic Parameters for Rotational Spectroscopy. Int. Rev. Phys. Chem. 2010, 29, 273-367.
-
(2010)
Int. Rev. Phys. Chem.
, vol.29
, pp. 273-367
-
-
Puzzarini, C.1
Stanton, J.F.2
Gauss, J.3
-
11
-
-
0001136801
-
-
Rao, K. N., Mathews, C. W., Eds.; Academic Press: New York
-
Mills, I. A. In Molecular Spectroscopy: Modern Research; Rao, K. N., Mathews, C. W., Eds.; Academic Press: New York, 1972; Vol. 3; pp 115-150.
-
(1972)
Molecular Spectroscopy: Modern Research
, vol.3
, pp. 115-150
-
-
Mills, I.A.1
-
12
-
-
22944477761
-
Anharmonic Vibrational Properties by a Fully Automated Second-Order Perturbative Approach
-
Barone, V. Anharmonic Vibrational Properties by a Fully Automated Second-Order Perturbative Approach. J. Chem. Phys. 2005, 122, 014108/1-10.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014108/1-014108/10
-
-
Barone, V.1
-
13
-
-
0000211706
-
The Rotational Energy of Polyatomic Molecules
-
van Vleck, J. H. The Rotational Energy of Polyatomic Molecules. Phys. Rev. 1935, 47, 487-494.
-
(1935)
Phys. Rev.
, vol.47
, pp. 487-494
-
-
Van Vleck, J.H.1
-
14
-
-
36549097682
-
Theoretical Studies of Vibrationally Excited Polyatomic Molecules Using Canonical Van Vleck Perturbation Theory
-
Sibert, E. L., III. Theoretical Studies of Vibrationally Excited Polyatomic Molecules Using Canonical Van Vleck Perturbation Theory. J. Chem. Phys. 1988, 88, 4378-4390.
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 4378-4390
-
-
Sibert, E.L.1
-
17
-
-
0034224637
-
6D Vibrational Quantum Dynamics: Generalized Coordinate Discrete Variable Representation and (A)diabatic Contraction
-
Luckhaus, D. 6D Vibrational Quantum Dynamics: Generalized Coordinate Discrete Variable Representation and (A)diabatic Contraction. J. Chem. Phys. 2000, 113, 1329-1348.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 1329-1348
-
-
Luckhaus, D.1
-
18
-
-
4344688264
-
Contracted Basis Lanczos Methods for Computing Numerically Exact Rovibrational Levels of Methane
-
Wang, X.-G.; Carrington, T., Jr. Contracted Basis Lanczos Methods for Computing Numerically Exact Rovibrational Levels of Methane. J. Chem. Phys. 2004, 121, 2937-2954.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 2937-2954
-
-
Wang, X.-G.1
Carrington, T.2
-
19
-
-
56049095799
-
Variational Quantum Approaches for Computing Vibrational Energies of Polyatomic Molecules
-
Bowman, J. M.; Carrington, T.; Meyer, H.-D. Variational Quantum Approaches for Computing Vibrational Energies of Polyatomic Molecules. Mol. Phys. 2008, 106, 2145-2182.
-
(2008)
Mol. Phys.
, vol.106
, pp. 2145-2182
-
-
Bowman, J.M.1
Carrington, T.2
Meyer, H.-D.3
-
20
-
-
0001140940
-
+ and its Isotopomers to Spectroscopic Accuracy
-
+ and its Isotopomers to Spectroscopic Accuracy. J. Chem. Phys. 1999, 110, 5056-5064.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5056-5064
-
-
Polyansky, O.L.1
Tennyson, J.2
-
23
-
-
79551592984
-
Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections
-
Huang, X.; Schwenke, D. W.; Lee, T. J. Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections. J. Chem. Phys. 2011, 134, 044320/1-15.
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 044320/1-044320/15
-
-
Huang, X.1
Schwenke, D.W.2
Lee, T.J.3
-
28
-
-
84855853710
-
Quantum Monte Carlo and Related Approaches
-
Austin, B. M.; Zubarev, D. Y.; Lester, W. A., Jr. Quantum Monte Carlo and Related Approaches. Chem. Rev. 2012, 112, 263-288.
-
(2012)
Chem. Rev.
, vol.112
, pp. 263-288
-
-
Austin, B.M.1
Zubarev, D.Y.2
Lester, W.A.3
-
29
-
-
72249083940
-
Continuum Variational and Diffusion Quantum Monte Carlo Calculations
-
Needs, R. J.; Towler, M. D.; Drummond, N. D.; López Ríos, P. Continuum Variational and Diffusion Quantum Monte Carlo Calculations. J. Phys.: Condens. Matter 2010, 22, 023201/1-15.
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 023201/1-023201/15
-
-
Needs, R.J.1
Towler, M.D.2
Drummond, N.D.3
López Ríos, P.4
-
30
-
-
77249104109
-
Application of the Diffusion Monte Carlo Method to the Binding Energy of Excess Electrons to Water Clusters
-
Xu, J.; Jordan, K. D. Application of the Diffusion Monte Carlo Method to the Binding Energy of Excess Electrons to Water Clusters. J. Phys. Chem. A 2009, 114, 1364-1366.
-
(2009)
J. Phys. Chem. A
, vol.114
, pp. 1364-1366
-
-
Xu, J.1
Jordan, K.D.2
-
31
-
-
13844314671
-
Quantum Monte Carlo Studies of Vibrational States in Molecules and Clusters
-
Suhm, M. A.; Watts, R. O. Quantum Monte Carlo Studies of Vibrational States in Molecules and Clusters. Phys. Rep. 1991, 204, 293-329.
-
(1991)
Phys. Rep.
, vol.204
, pp. 293-329
-
-
Suhm, M.A.1
Watts, R.O.2
-
32
-
-
0001578974
-
Ground and Excited States of the Complex of CO with Water: A Diffusion Monte Carlo study
-
Sandler, P.; Buch, V.; Sadlej, J. Ground and Excited States of the Complex of CO with Water: A Diffusion Monte Carlo study. J. Chem. Phys. 1996, 105, 10387-10397.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 10387-10397
-
-
Sandler, P.1
Buch, V.2
Sadlej, J.3
-
37
-
-
33745025015
-
Diffusion Monte Carlo for Studying Weakly Bound Complexes and Fluxional Molecules
-
McCoy, A. B. Diffusion Monte Carlo for Studying Weakly Bound Complexes and Fluxional Molecules. Int. Rev. Phys. Chem. 2006, 25, 77-108.
-
(2006)
Int. Rev. Phys. Chem.
, vol.25
, pp. 77-108
-
-
McCoy, A.B.1
-
38
-
-
84897492153
-
-
Recent Advances in Quantum Monte Carlo Methods; Tanaka, S., Rothstein, S. M., Lester, W. A., Jr., Eds.; American Chemical Society: Washington, DC, Vol. 4
-
McCoy, A. B.; Hinkle, C. E.; Petit, A. S. In Recent Advances in Quantum Monte Carlo Methods; Tanaka, S., Rothstein, S. M., Lester, W. A., Jr., Eds.; ACS Symposium Series 1094; American Chemical Society: Washington, DC, 2012; Vol. 4; pp 145-155.
-
(2012)
ACS Symposium Series
, vol.1094
, pp. 145-155
-
-
McCoy, A.B.1
Hinkle, C.E.2
Petit, A.S.3
-
39
-
-
0035875452
-
+,n = 1-4) van der Waals Complexes
-
+,n = 1-4) van der Waals Complexes. J. Chem. Phys. 2001, 114, 10278-10287.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 10278-10287
-
-
Lee, H.-S.1
McCoy, A.B.2
-
40
-
-
22544483249
-
n (RG = Ar, Ne) Clusters: Correlation of the Solvent Perturbations in the Free OH and Shared Proton Transitions of the Zundel Ion
-
n (RG = Ar, Ne) Clusters: Correlation of the Solvent Perturbations in the Free OH and Shared Proton Transitions of the Zundel Ion. J. Chem. Phys. 2005, 122, 244301/1-10.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 244301/1-244301/10
-
-
Hammer, N.I.1
Diken, E.G.2
Roscioli, J.R.3
Johnson, M.A.4
Myshakin, E.M.5
Jordan, K.D.6
McCoy, A.B.7
Huang, X.8
Bowman, J.M.9
Carter, S.10
-
42
-
-
0000045435
-
Quantum Monte Carlo Methods for Rovibrational States of Molecular Systems
-
Blume, D.; Lewerenz, M.; Whaley, K. B. Quantum Monte Carlo Methods for Rovibrational States of Molecular Systems. J. Chem. Phys. 1997, 107, 9067-78.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 9067-9078
-
-
Blume, D.1
Lewerenz, M.2
Whaley, K.B.3
-
43
-
-
4444348109
-
Quantum Monte Carlo Study of Helium Clusters Doped with Nitrous Oxide: Quantum Solvation and Rotational Dynamics
-
Moroni, S.; Blinov, N.; Roy, P.-N. Quantum Monte Carlo Study of Helium Clusters Doped with Nitrous Oxide: Quantum Solvation and Rotational Dynamics. J. Chem. Phys. 2004, 121, 3577-3581.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 3577-3581
-
-
Moroni, S.1
Blinov, N.2
Roy, P.-N.3
-
45
-
-
0001318499
-
The Calculation of Excited State Properties with Quantum Monte Carlo
-
Ceperley, D. M.; Bernu, B. The Calculation of Excited State Properties with Quantum Monte Carlo. J. Chem. Phys. 1988, 89, 6316-6328.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 6316-6328
-
-
Ceperley, D.M.1
Bernu, B.2
-
46
-
-
0000033181
-
The Calculation of Excited States with Quantum Monte Carlo. II. Vibrational Excited States
-
Bernu, B.; Ceperley, D. M.; Lester, W. A., Jr. The Calculation of Excited States with Quantum Monte Carlo. II. Vibrational Excited States. J. Chem. Phys. 1990, 93, 552-561.
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 552-561
-
-
Bernu, B.1
Ceperley, D.M.2
Lester, W.A.3
-
52
-
-
36449002430
-
Calculations of the Tunneling Splitting in Water Dimer and Trimer Using Diffusion Monte Carlo
-
Gregory, J. K.; Clary, D. C. Calculations of the Tunneling Splitting in Water Dimer and Trimer Using Diffusion Monte Carlo. J. Chem. Phys. 1995, 102, 7817-7829.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 7817-7829
-
-
Gregory, J.K.1
Clary, D.C.2
-
53
-
-
0001420777
-
Quantum Monte Carlo Calculation of Argon-HF Clusters: Nonadditive Forces, Isomerization, and HF Frequency Shifts
-
Lewerenz, M. Quantum Monte Carlo Calculation of Argon-HF Clusters: Nonadditive Forces, Isomerization, and HF Frequency Shifts. J. Chem. Phys. 1996, 104, 1028-1039.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 1028-1039
-
-
Lewerenz, M.1
-
54
-
-
0001289308
-
Vibrational Frequncy Shift of HF in Helium Clusters: Quantum Simulation and Experiment
-
Blume, D.; Lewerenz, M.; Huisken, F.; Kaloudis, M. Vibrational Frequncy Shift of HF in Helium Clusters: Quantum Simulation and Experiment. J. Chem. Phys. 1996, 105, 8666-8683.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 8666-8683
-
-
Blume, D.1
Lewerenz, M.2
Huisken, F.3
Kaloudis, M.4
-
55
-
-
0003458551
-
Correlated Sampling of Monte Carlo Derivatives With Iterative-Fixed Sampling
-
Sun, Z.; Lester, W. A., Jr.; Hammond, B. L. Correlated Sampling of Monte Carlo Derivatives With Iterative-Fixed Sampling. J. Chem. Phys. 1992, 97, 7585-7589.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 7585-7589
-
-
Sun, Z.1
Lester, W.A.2
Hammond, B.L.3
-
60
-
-
0038793537
-
3: Approaching the Subwavenumber Accuracy for the Inversion Splittings
-
3: Approaching the Subwavenumber Accuracy for the Inversion Splittings. J. Chem. Phys. 2003, 118, 10929-10938.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 10929-10938
-
-
Rajamäki, T.1
Miani, A.2
Halonen, L.3
-
62
-
-
0000667006
-
From Kekule?'s Tetravalent Methane to Five-, Six-, and Seven-Coordinate Protonated Methanes
-
Olah, A.; Rasul, G. From Kekule ?'s Tetravalent Methane to Five-, Six-, and Seven-Coordinate Protonated Methanes. Acc. Chem. Res. 1997, 30, 245-250.
-
(1997)
Acc. Chem. Res.
, vol.30
, pp. 245-250
-
-
Olah, A.1
Rasul, G.2
-
63
-
-
79960654139
-
Calculations of Ion-Molecule Deuterium Fractionation Reactions Involving HD
-
Maluendes, S. A.; McLean, A. D.; Herbst, E. Calculations of Ion-Molecule Deuterium Fractionation Reactions Involving HD. Astrophys. J. 1992, 397, 477-481.
-
(1992)
Astrophys. J.
, vol.397
, pp. 477-481
-
-
Maluendes, S.A.1
McLean, A.D.2
Herbst, E.3
-
65
-
-
0038785932
-
Isotopic Fractionation by Ion-Molecule Reactions
-
Herbst, E. Isotopic Fractionation by Ion-Molecule Reactions. Space Sci. Rev. 2003, 106, 293-304.
-
(2003)
Space Sci. Rev.
, vol.106
, pp. 293-304
-
-
Herbst, E.1
-
67
-
-
23844534418
-
+
-
+. Science 2005, 309, 1219-1222.
-
(2005)
Science
, vol.309
, pp. 1219-1222
-
-
Asvany, O.1
Kumar, P.2
Redlich, B.3
Hegeman, I.4
Schlemmer, S.5
Marx, D.6
-
68
-
-
77950287198
-
+ Isotopologues
-
+ Isotopologues. Nat. Chem. 2010, 2, 298-302.
-
(2010)
Nat. Chem.
, vol.2
, pp. 298-302
-
-
Ivanov, S.D.1
Asvany, O.2
Witt, A.3
Hugo, E.4
Mathias, G.5
Redlich, B.6
Marx, D.7
Schlemmer, S.8
-
69
-
-
30344488141
-
+
-
+. Science 2006, 311, 60-63.
-
(2006)
Science
, vol.311
, pp. 60-63
-
-
Huang, X.1
McCoy, A.B.2
Bowman, J.M.3
Johnson, L.M.4
Savage, C.5
Dong, F.6
Nesbitt, D.J.7
-
70
-
-
84920078838
-
Low Temperature Trapping: From Reactions to Spectroscopy
-
talk MA01
-
Schlemmer, S.; Asvany, O.; Brünken, S. Low Temperature Trapping: From Reactions to Spectroscopy. 68th International Symposium on Molecular Spectroscopy, Columbus, OH, June 17-21, 2013; talk MA01.
-
68th International Symposium on Molecular Spectroscopy, Columbus, OH, June 17-21, 2013
-
-
Schlemmer, S.1
Asvany, O.2
Brünken, S.3
-
71
-
-
84920090454
-
+ Using NICE-OHVMS
-
talk MG07
-
+ Using NICE-OHVMS. 68th International Symposium on Molecular Spectroscopy, Columbus, OH, June 17-21, 2013; talk MG07.
-
68th International Symposium on Molecular Spectroscopy, Columbus, OH, June 17-21, 2013
-
-
Hodges, J.N.1
Perry, A.2
McCall, B.J.3
-
76
-
-
36749104477
-
Solution of the Schrödinger Equation by a Spectral Method II: Vibrational Energy Levels of Triatomic Molecules
-
Feit, M. D.; Fleck, J. A. Solution of the Schrödinger Equation by a Spectral Method II: Vibrational Energy Levels of Triatomic Molecules. J. Chem. Phys. 1983, 78, 301-308.
-
(1983)
J. Chem. Phys.
, vol.78
, pp. 301-308
-
-
Feit, M.D.1
Fleck, J.A.2
-
77
-
-
36149010019
-
Rotating Axes and Polyatomic Molecules
-
Eckart, C. Rotating Axes and Polyatomic Molecules. Phys. Rev. 1935, 47, 552-558.
-
(1935)
Phys. Rev.
, vol.47
, pp. 552-558
-
-
Eckart, C.1
-
78
-
-
0002455940
-
Eckart Vectors, Eckart Frames, and Polyatomic Molecules
-
Louck, J. D.; Galbraith, H. W. Eckart Vectors, Eckart Frames, and Polyatomic Molecules. Rev. Mod. Phys. 1976, 48, 69-106.
-
(1976)
Rev. Mod. Phys.
, vol.48
, pp. 69-106
-
-
Louck, J.D.1
Galbraith, H.W.2
-
79
-
-
0000391734
-
On the Rotational Constants of Floppy Molecules
-
Ernesti, A.; Hutson, J. M. On the Rotational Constants of Floppy Molecules. Chem. Phys. Lett. 1994, 222, 257-262.
-
(1994)
Chem. Phys. Lett.
, vol.222
, pp. 257-262
-
-
Ernesti, A.1
Hutson, J.M.2
-
80
-
-
84968520223
-
Experiments of Gram-Schmidt Orthogonalization
-
Rice, J. R. Experiments of Gram-Schmidt Orthogonalization. Math. Comput. 1966, 20, 325-328.
-
(1966)
Math. Comput.
, vol.20
, pp. 325-328
-
-
Rice, J.R.1
-
81
-
-
84987080823
-
Energies of Vibrating and Rotating Molecules by Ladder Operators
-
Huber, D. Energies of Vibrating and Rotating Molecules by Ladder Operators. Int. J. Quantum Chem. 1985, 28, 245-267.
-
(1985)
Int. J. Quantum Chem.
, vol.28
, pp. 245-267
-
-
Huber, D.1
-
87
-
-
33748909896
-
Atomic Vibrations in Vitreous Silica
-
Bell, R. J.; Dean, P. Atomic Vibrations in Vitreous Silica. Discuss. Faraday Soc. 1970, 50, 55-61.
-
(1970)
Discuss. Faraday Soc.
, vol.50
, pp. 55-61
-
-
Bell, R.J.1
Dean, P.2
|