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- Currently displaying 1 - 20 of 640 publications
Energy landscapes for proteins described by the UNRES coarse-grained potential
– Biophysical Chemistry
(2023)
107107
(doi: 10.1016/j.bpc.2023.107107)
Global analysis of energy landscapes for materials modeling: A test case for C60.
– The Journal of chemical physics
(2023)
159,
104107
(doi: 10.1063/5.0167857)
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
– QRB Discovery
(2023)
1
(doi: 10.1017/qrd.2023.5)
Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level.
– The Journal of Chemical Physics
(2023)
159,
064801
(doi: 10.1063/5.0159367)
Exact electronic states with shallow quantum circuits from global optimisation
– npj Quantum Information
(2023)
9,
75
(doi: 10.1038/s41534-023-00744-2)
On the Mechanism of Polaritonic Rate Suppression from Quantum Transition Paths.
– Journal of Physical Chemistry Letters
(2023)
14,
6888
(doi: 10.1021/acs.jpclett.3c01188)
Triplet-Encoded Prebiotic RNA Aminoacylation.
– Journal of the American Chemical Society
(2023)
145,
15971
(doi: 10.1021/jacs.3c03931)
Energy Landscapes and Heat Capacity Signatures for Monomers and Dimers of Amyloid-Forming Hexapeptides.
– International journal of molecular sciences
(2023)
24,
10613
(doi: 10.3390/ijms241310613)
Stable and scalable computation of state visitation probabilities in finite Markov chains.
– J Chem Phys
(2023)
158,
211103
(doi: 10.1063/5.0154772)
Analysing ill-conditioned Markov chains.
– Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences
(2023)
381,
20220245
(doi: 10.1098/rsta.2022.0245)
Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
(2023)
(doi: 10.1101/2023.05.17.541223)
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
(2023)
(doi: 10.1101/2023.05.05.539523)
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing.
– Journal of chemical theory and computation
(2023)
19,
1197
(doi: 10.1021/acs.jctc.2c01057)
Dynamic Diastereomerism on Chiral Surfaces.
– The Journal of Physical Chemistry C
(2022)
127,
229
(doi: 10.1021/acs.jpcc.2c06351)
Author Correction: Nested sampling for physical scientists
– Nature Reviews Methods Primers
(2022)
2,
44
(doi: 10.1038/s43586-022-00138-2)
Stochastic paths controlling speed and dissipation.
– Phys Rev E
(2022)
106,
054151
(doi: 10.1103/PhysRevE.106.054151)
Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data
– J Chem Theory Comput
(2022)
18,
7733
(doi: 10.1021/acs.jctc.2c00657)
Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins br
– Journal of Physical Chemistry B
(2022)
126,
8381
(doi: 10.1021/acs.jpcb.2c04647)
Design of self-assembling mesoscopic Goldberg polyhedra
– Nanoscale Adv
(2022)
4,
4272
(doi: 10.1039/d2na00447j)
Dynamical Signatures of Multifunnel Energy Landscapes.
– Journal of Physical Chemistry Letters
(2022)
13,
6349
(doi: 10.1021/acs.jpclett.2c01258)