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- Currently displaying 201 - 220 of 700 publications
Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm
Science (New York, N.Y.)
(2016)
352
1194
(doi: 10.1126/science.aad8625)
Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl
J Chem Phys
(2016)
145
024505
(doi: 10.1063/1.4954324)
Kinetic Transition Networks for the Thomson Problem and Smale's Seventh Problem.
Physical Review Letters
(2016)
117
028301
The potential energy landscape for crystallisation of a Lennard-Jones fluid
Journal of Statistical Mechanics Theory and Experiment
(2016)
2016
074001
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
The 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.
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 (New York, N.Y.)
(2016)
351
1310
(doi: 10.1126/science.aae0012)
Quantum tunneling splittings from path-integral molecular dynamics.
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.
Phys Rev E
(2016)
93
012906
(doi: 10.1103/PhysRevE.93.012906)
Grand and Semigrand Canonical Basin-Hopping
J Chem Theory Comput
(2016)
12
902
(doi: 10.1021/acs.jctc.5b00962)
Self-assembly of colloidal magnetic particles: energy landscapes and structural transitions
Phys Chem Chem Phys
(2016)
18
26579
(doi: 10.1039/c6cp03085h)
Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters.
Physical chemistry chemical physics : PCCP
(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
Physical chemistry chemical physics : PCCP
(2016)
18
22816
(doi: 10.1039/c6cp03062a)
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)
