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- Currently displaying 201 - 220 of 695 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
Journal of Physical Chemistry 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 : PCCP
(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)
Isotopic and tunneling patterns in water clusters
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
251
Energy landscapes and persistent minima.
The Journal of Chemical Physics
(2016)
144
054109
(doi: 10.1063/1.4941052)
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)
Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters.
Phys Chem Chem Phys
(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)
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.
Phys Chem Chem Phys
(2016)
18
26579
(doi: 10.1039/c6cp03085h)
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
Phys Chem Chem Phys
(2015)
17
27094
(doi: 10.1039/c5cp04636j)
Computational Investigation of RNA CUG Repeats Responsible for Myotonic Dystrophy 1
Journal of chemical theory and computation
(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
Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling.
The Journal of Chemical Physics
(2015)
143
044119
(doi: 10.1063/1.4926940)
