Publications 2019

J. G. Brandenburg, A. Zen, M. Fitzner, B. Ramberger, G. Kresse, T. Tsatsoulis, A. Grüneis, A. Michaelides and D. Alfe
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
The Journal of Physical Chemistry Letters 10, 358-368 (2019)

R. Santagati, J. W. Wang, A. A. Gentile, S. Paesani, N. Wiebe, J. R. McClean, S. Morley-Short, P. J. Shadbolt, D. Bonneau, J. W. Silverstone, D. P. Tew, X. Q. Zhou, J. L. O'Brien and M. G. Thompson
Witnessing eigenstates for quantum simulation of Hamiltonian spectra
Science Advances 4, eaap9646 (2019)

P. Mori-Sanchez and A. Cohen
Calculating the Levy constrained search for the exact functional
of density functional theory
Abstracts of Papers of the American Chemical Society 255, PHYS 268 (2019)

M. K. Kesharwani, N. Sylvetsky, A. Köhn, D. P. Tew and J. M. L. Martin
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits?
The case of atomization energies
Journal of Chemical Physics 149, 154109 (2019) 

I. F. Galvań, M. Vacher, A. Alavi, C. Angeli, F. Aquilante, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. Gonzaĺez, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovacěvic,́ E. Kal̈lman, G. Li Manni, M. Lundberg, P. Å. Malmqvist, P. Marquetand, M. Olivucci, M. Oppel, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesołowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel and R. Lindh
OpenMolcas: From Source Code to Insight
J. Chem. Theory Comput. 2019, 15, 5925−5964

D. P. Tew
Principal Domains in Local Correlation Theory
J. Chem. Theory Comput. 2019, 15, 12, 6597-6606

S. C. Althorpe, A. M. Alvertis, W. Barford, R. L. Benson, I. Burghardt, S. Giannini,
S. Habershon, S. Hammes-Schiffer, S. Hay, S. Iyengar, A. Kelly, K. Komarova, J. Lawrence,
Y. Litman, C. Martens, R. J. Maurer, D. Plant, M. Rossi, K. Sakaushi, A. Schile,
S. Sturniolo, D. P. Tew, G. Trenins and G. Worth
Zero-point energy and tunnelling: general discussion
Faraday Discussions 221, 478-500 (2019)

J. Klimeš and D.P. Tew
Efficient and accurate description of adsorption in zeolites
The Journal of Chemical Physics 151, 234108 (2019)

W. Fang, J. Chen, Y. Feng, X.-Z. Li and A. Michaelides
The quantum nature of hydrogen
International Reviews in Physical Chemistry 38, 35 (2019)

M. Hart, J. Chen, A. Michaelides, A. Sella, M. S. P. Shaffer and C. G. Salzmann
One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes
Inorganic Chemistry, 58, 15216 (2019)

K. Ghanem, A. Lozovoi and A. Alavi
Unbiasing the initiator approximation in full configuration interaction Quantum Monte Carlo
The Journal of Chemical Physics 151, 224108 (2019)

K. Liao, X. Z. Li, A. Alavi and A. Grüneis
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
npj Computational Materials 5, 110 (2019)

A. J. Cohen, H. Luo, K. Guther, W. Dobrautz, D. P. Tew and A. Alavi
Similarity transformation of the electronic Schrödinger equation via Jastrow factorization
The Journal of Chemical Physics 151, 061101 (2019)

W. Dobrautz, S. D. Smart and A. Alavi
Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach
The Journal of Chemical Physics 151, 094104 (2019)

D. Kats, H.-J. Werner
Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2)
The Journal of Chemical Physics 150, 214107 (2019)

P. López Ríos, G. J. Conduit
Tail-regression estimator for heavy-tailed distributions of known tail indices and its application to continuum quantum Monte Carlo data
Physical Review E 99, 063312 (2019)

C. C. Leon, A. Rosławska, A. Grewal, O. Gunnarsson, K. Kuhnke, K. Kern
Photon superbunching from a generic tunnel junction
ScienceAdvances 5, eaav4986 (2019)

P. P. Hallmen, H.-J. Werner, D. Kats, S. Lenz, G. Rauhut, H. Stoll and J. van Slageren
Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes
Physical Chemistry Chemical Physics 21, 9769-78 (2019)

R. J. Shannon, B. Hornung, D. P. Tew, D. R. Glowacki
Anharmonic Molecular Mechanics: Ab Initio Based Morse Parameterisations for the Popular MM3 Force Field
The Journal of Physical Chemistry A 2019, 123, 2991-2999

D. P. Tew, C. Hättig, N. Graf
Anharmonic excited state frequencies of para-difluorbenzene, toluene and catechol using analytic RI-CC2 second derivatives
Physical Chemistry Chemical Physics 2019

R. Chhantyal-Pun, R. J. Shannon, D. P. Tew, R. L. Caravan, M. Duchi, C. Wong, A. Ingham,
C. Feldmann, M. R. McGillen, M. Anwar, H. Khan, I. O. Antonov, B. Rotavera, K. Ramasesha,
D. L. Osborn, C. A. Taatjes, C. J. Percival, D. E. Shallcross, A. J. Orr-Ewing
Experimental and computational studies of Criegee intermediate reactions with NH3 and CH3NH2
Physical Chemistry Chemical Physics 2019

G. Li Manni, D. Kats, D. P. Tew, A. Alavi
Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins
Journal of Chemical Theory and Computation 15, 1492-1497 (2019)

Y. A. Aoto, A. Bargholz, D. Kats, H.-J. Werner, A. Köhn
Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order
Journal of Chemical Theory and Computation 15, 2291-2305 (2019)

D. Kats, A. Köhn
On the distinguishable cluster approximation for triple excitations
The Journal of Chemical Physics 150, 151101 (2019)

D. Kats, D. P. Tew
Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation
Journal of Chemical Theory and Computation 15, 13–17 (2019)

P. Jeszenszki, A. Alavi, J. Brand
Are smooth pseudopotentials a good choice for representing short-range interactions?
Physical Review A 99, 033608 (2019)

W. Dobrautz, H. Luo, A. Alavi
Compact numerical solutions to the two-dimensional repulsive Hubbard
model obtained via nonunitary similarity transformations
Physical Review B 99, 075119 (2019)