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- Currently displaying 181 - 200 of 682 publications
Energy landscapes for a machine-learning prediction of patient discharge
Physical review. E
(2016)
93
063310
(doi: 10.1103/physreve.93.063310)
Conformational Energy Landscape of the Ritonavir Molecule.
J Phys Chem B
(2016)
120
4331
(doi: 10.1021/acs.jpcb.5b12272)
Dynamical properties of two- and three-dimensional colloidal clusters of six particles.
Physical Chemistry Chemical Physics
(2016)
18
12725
(doi: 10.1039/c6cp00677a)
Energy landscapes for a machine learning application to series data.
The Journal of chemical physics
(2016)
144
124119
(doi: 10.1063/1.4944672)
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
Science
(2016)
351
1310
(doi: 10.1126/science.aae0012)
Quantum tunneling splittings from path-integral molecular dynamics.
The Journal of chemical physics
(2016)
144
114108
(doi: 10.1063/1.4943867)
Turning intractable counting into sampling: Computing the configurational entropy of three-dimensional jammed packings.
Physical Review E
(2016)
93
012906
(doi: 10.1103/physreve.93.012906)
Grand and Semigrand Canonical Basin-Hopping
Journal of Chemical Theory and Computation
(2016)
12
902
(doi: 10.1021/acs.jctc.5b00962)
Rovibrational transitions of the methane–water dimer from intermolecular quantum dynamical computations
Phys Chem Chem Phys
(2016)
18
22816
(doi: 10.1039/c6cp03062a)
Self-assembly of colloidal magnetic particles: energy landscapes and structural transitions
Physical chemistry chemical physics : PCCP
(2016)
18
26579
(doi: 10.1039/c6cp03085h)
QTAIM and Stress Tensor Interpretation of the (H2O)5 Potential Energy Surface
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2016)
37
2712
(doi: 10.1002/jcc.24498)
Isotopic and tunneling patterns in water clusters
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
251
Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters.
Physical Chemistry Chemical Physics
(2016)
18
13736
(doi: 10.1039/c6cp00592f)
Energetically favoured defects in dense packings of particles on spherical surfaces
Soft matter
(2016)
12
5708
(doi: 10.1039/c6sm00489j)
Response to "Comment on 'Exploring the potential energy landscape of the Thomson problem via Newton homotopies"' [J. Chem. Phys. 143, 247101 (2015)].
Journal of Chemical Physics
(2015)
143
247102
(doi: 10.1063/1.4939011)
Rate constants, timescales, and free energy barriers
Journal of Non-Equilibrium Thermodynamics
(2015)
41
13
(doi: 10.1515/jnet-2015-0038)
How to make a porphyrin flip: dynamics of asymmetric porphyrin oligomers.
Physical Chemistry Chemical Physics
(2015)
17
27094
(doi: 10.1039/C5CP04636J)
Computational investigation of RNA CUG repeats responsible for myotonic dystrophy 1.
J Chem Theory Comput
(2015)
11
4943
(doi: 10.1021/acs.jctc.5b00728)
Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2
Chemistry of Materials
(2015)
27
5550
