Optimal dimensionality reduction of Markov chains using graph transformation.
– The Journal of chemical physics
(2020)
153,
244108
(DOI: 10.1063/5.0025174)
Energy Landscapes for Electronic Structure
– Journal of chemical theory and computation
(2020)
acs.jctc.0c00772
(DOI: 10.1021/acs.jctc.0c00772)
Systematic analysis of protein targets associated with adverse events of drugs from clinical trials and postmarketing reports
– Chemical research in toxicology
(2020)
acs.chemrestox.0c00294
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications.
– Journal of chemical theory and computation
(2020)
17,
497
(DOI: 10.1021/acs.jctc.0c01043)
New Associations between Drug-Induced Adverse Events in Animal Models and Humans Reveal Novel Candidate Safety Targets.
– Chem Res Toxicol
(2020)
acs.chemrestox.0c00311
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 1: Ways to make an impact, and why we are not there yet.
– Drug discovery today
(2020)
(DOI: 10.1016/j.drudis.2020.12.009)
Electronic correlations and magnetic interactions in infinite-layer NdNiO2
– Physical Review B
(2020)
102,
241112
(DOI: 10.1103/PhysRevB.102.241112)
The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications
– The Journal of Chemical Physics
(2020)
153,
224115
(DOI: 10.1063/5.0032617)
Electric field based Poisson-Boltzmann: Treating mobile charge as
polarization
– arxiv.org/abs/2012.02988
(2020)
Numerical method for computing the free energy of glasses
– Physical Review E
(2020)
102,
063303
(DOI: 10.1103/PhysRevE.102.063303)
A Stochastic Approach to Unitary Coupled Cluster
– The Journal of chemical physics
(2020)
153,
214106
(DOI: 10.1063/5.0026141)
The color center singlet state of oxygen vacancies in TiO2.
– J Chem Phys
(2020)
153,
204704
(DOI: 10.1063/5.0030658)
Continuum model of the simple dielectric fluid: Consistency between
density based and continuum mechanics methods
– arxiv.org/abs/2011.05052
(2020)
Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome interactions
(2020)
(DOI: 10.1101/2020.11.23.391599)
Eliminating the wave-function singularity for ultracold atoms by a similarity transformation
– Physical Review Research
(2020)
2,
043270
Towards a Holomorphic Density Functional Theory
– J Chem Theory Comput
(2020)
16,
7400
(DOI: 10.1021/acs.jctc.0c00822)
Extraction and Integration of Genetic Networks from Short-Profile Omic Data Sets
– Metabolites
(2020)
10,
435
(DOI: 10.3390/metabo10110435)
Quantum-mechanical exploration of the phase diagram of water
– Nature Communications
(2020)
Targeted modulation of protein liquid-liquid phase separation by evolution of amino-acid sequence
– bioRxiv
(2020)
(DOI: 10.1101/2020.10.20.347542)
DNA binds to a specific site of the adhesive blood-protein von Willebrand factor guided by electrostatic interactions
– Nucleic Acids Res
(2020)
48,
gkaa988-
(DOI: 10.1093/nar/gkaa988)