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- Currently displaying 181 - 200 of 683 publications
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
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.
Phys Chem Chem Phys
(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
(2016)
351
1310
(doi: 10.1126/science.aae0012)
Quantum tunneling splittings from path-integral molecular dynamics.
J Chem Phys
(2016)
144
114108
(doi: 10.1063/1.4943867)
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)
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
(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
Energetically favoured defects in dense packings of particles on spherical surfaces.
Soft Matter
(2016)
12
5708
(doi: 10.1039/c6sm00489j)
Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters.
Physical chemistry chemical physics : PCCP
(2016)
18
13736
(doi: 10.1039/c6cp00592f)
Response to "comment on 'Exploring the potential energy landscape of the Thomson problem via Newton homotopies"' [J. Chem. Phys. 143, 247101 (2015)]
The 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 : PCCP
(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)
