|
Title |
Authors |
Journal or Book |
Vol. |
Page |
Year |
|
Two-layer Gaussian-based MCTDH study of the S1 ← S0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials |
W. Koch, M. Bonfanti, P. Eisenbrandt, A. Nandi, B. Fu, J. M. Bowman, D. Tannor and I. Burghardt |
J. Chem. Phys. |
151 |
064121 |
2019 |
|
H-Atom Product Channels in the Ultraviolet Photodissociation of the 2-Propenyl Radical |
G. Sun, M. Lucas, Y. Song, J. Zhang, C. Brazier, P. L. Houston, J. M. Bowman |
J. Phys. Chem. A
|
123 |
9957 |
2019 |
|
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2S+ state of OH by molecular hydrogen |
Y. Shu, J. Kryven, A. G. Sampaio de Oliveira-Filho, L. Zhang, G.-L. Song, S. L. Li, R. Meana-Paneda, B. Fu, J. M. Bowman, D. G. Truhlar |
J. Chem. Phys |
151 |
104311 |
2019 |
|
Full and Fragmented Permutationally Invariant Polynomial Potential Energy Surfaces for Trans and cis N-methyl Acetamide and Isomerization Saddle Points |
A. Nandi, C. Qu, J. M. Bowman |
J. Chem. Phys. |
151 |
084306 |
2019 |
|
Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds |
C. H. Duong, N. Yang, M. A. Johnson, R. J. Di Risio, A. B. McCoy, Q. Yu, J. M. Bowman |
J. Phys. Chem. A
|
123 |
7965 |
2019 |
|
A Machine Learning Approach for Prediction of Rate Constants |
P. L. Houston, P. Nandi, J. M. Bowman |
J. Phys. Chem. Lett |
10 |
5250 |
2019 |
|
Observation of the Low-Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces |
R. Schwan, C. Qu, D. Mani, N. Pal, L. van der Meer, B. Redlich, C. Leforestier, J. M. Bowman, G. Schwab, M. Havenith |
Angew. Chem. Int. |
58 |
13119 |
2019 |
|
High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton |
Q. Yu, W. B. Carpenter, N. H. C. Lewis, A. Tokmakoff and J. M. Bowman |
J. Phys. Chem. B |
123 |
7214 |
2019 |
|
A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide |
C. Qu and J. M. Bowman |
J. Chem. Phys |
150 |
141101 |
2019 |
|
Using Gradients in Permutationally Invariant Polynomial Potential fitting: A Demonstration for CH4 Using as Few as 100 Configurations |
A. Nandi, C. Qu and J. M. Bowman |
J. Chem. Theory Comput. |
15 |
2826 |
2019 |
|
Classical, Thermostatted Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison With Experimen |
Q. Yu and J. M. Bowman |
J. Phys. Chem. A |
123 |
1399 |
2019 |
|
Assessing the Importance of the H2-H2O-H2O Three-Body Interaction on the Vibrational Frequency Shift of H2 in the sII Clathrate Hydrate and Comparison with Experiment |
Qu, Chen Bowman, Joel M. |
J. Phys. Chem. A |
123 |
329 |
2019 |
|
Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol |
A. Nandi, C. Qu and J. M. Bowman |
J. Comput. Chem. |
40 |
328 |
2019 |
|
Quantum approaches to vibrational dynamics and spectroscopy: Is ease of interpretation sacrificed as rigor increases? |
Q. Chen and J. M. Bowman |
Phys. Chem. Chem. Phys. |
21 |
3397 |
2019 |