Experimental Studies and Theoretical Predictions for the H + D2 → HD + D Reaction L Schnieder, K Seekamp-Rahn, J Borkowski, E Wrede, KH Welge, FJ Aoiz, ...
Science 269 (5221), 207-210, 1995
199 1995 Quantum reactive scattering via the log derivative version of the Kohn variational principle: General theory for bimolecular chemical reactions DE Manolopoulos, M D’Mello, RE Wyatt
The Journal of chemical physics 91 (10), 6096-6102, 1989
98 1989 Computer modeling of electrostatic steering and orientational effects in antibody-antigen association RE Kozack, MJ d'Mello, S Subramaniam
Biophysical journal 68 (3), 807-814, 1995
92 1995 Quantum dynamics of the H+D2 →D+HD reaction: Comparison with experiment M D’Mello, DE Manolopoulos, RE Wyatt
The Journal of chemical physics 94 (9), 5985-5993, 1991
86 1991 Translational basis set contraction in variational reactive scattering DE Manolopoulos, M D’Mello, RE Wyatt
The Journal of chemical physics 93 (1), 403-411, 1990
82 1990 A topological study of the structure of the C76 fullerene O Ori, M D'Mello
Chemical physics letters 197 (1-2), 49-54, 1992
65 1992 Experimental and quantum mechanical study of the H+D2 reaction near 0.5 eV: The assessment of the L Bañares, FJ Aoiz, VJ Herrero, MJ D’Mello, B Niederjohann, ...
The Journal of chemical physics 108 (15), 6160-6169, 1998
63 1998 Quantum mechanical and quasiclassical calculations for the H+D2 →HD+D reaction: Reaction probabilities and differential cross sections FJ Aoiz, L Bañares, MJ D’mello, VJ Herrero, VS Rábanos, L Schnieder, ...
The Journal of chemical physics 101 (7), 5781-5791, 1994
63 1994 Converged variational quantum scattering results for the three dimensional F+ D2 reaction M D'Mello, DE Manolopoulos, RE Wyatt
Chemical physics letters 168 (2), 113-118, 1990
51 1990 Converged variational quantum scattering results for the three-dimensional F+ HD reaction DE Manolopoulos, M D'Mello, RE Wyatt, RB Walker
Chemical physics letters 169 (6), 482-488, 1990
33 1990 An efficient MPI/openMP parallelization of the Hartree-Fock method for the second generation of Intel® Xeon Phi™ processor V Mironov, Y Alexeev, K Keipert, M D'mello, A Moskovsky, MS Gordon
Proceedings of the international conference for high performance computing …, 2017
32 2017 Inclusion of the geometric phase in quantum reactive scattering calculations: A variational formulation X Wu, RE Wyatt, M D’Mello
The Journal of chemical physics 101 (4), 2953-2967, 1994
30 1994 An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture V Mironov, A Moskovsky, M D’Mello, Y Alexeev
The International Journal of High Performance Computing Applications 33 (1 …, 2019
25 2019 Thermodynamics of monoclinic and tetragonal hafnium dioxide (HfO2) at ambient pressure JJ Low, NH Paulson, M D'Mello, M Stan
Calphad 72, 102210, 2021
20 2021 Analysis of the structure of the C78 fullerene: A topological approach O Ori, M D'Mello
Applied Physics A 56, 35-39, 1993
18 1993 Recursive generation of individual S-matrix elements: application to the collinear H+ H2 reaction M D'Mello, C Duneczky, RE Wyatt
Chemical physics letters 148 (2-3), 169-176, 1988
17 1988 Quantum mechanical rate constants for the D+ H2→ HD+ H reaction on the BKMP2 potential energy surface L Banares, MJ D'Mello
Chemical physics letters 277 (5-6), 465-472, 1997
14 1997 Quantum functional sensitivity analysis for the collinear H+ H2 reaction rate coefficient J Chang, NJ Brown, M D’Mello, RE Wyatt, H Rabitz
The Journal of chemical physics 96 (5), 3523-3530, 1992
13 1992 VS R~ ibanos and RE Wyatt L Schnieder, K Seekamprahn, J Borkowski, E Wrede, KH Welge, EJ Aoiz, ...
Science 269, 207, 1995
12 1995 Predicting observables on different potential energy surfaces using feature sensitivity analysis: Application to the collinear H+H2 exchange reaction J Chang, NJ Brown, M D’Mello, RE Wyatt, H Rabitz
The Journal of chemical physics 97 (9), 6240-6248, 1992
11 1992 