2D-Block Geminals: a non 1-orthogonal and non 0-seniority model with reduced computational complexityWe present a new geminal product wave function ansatz where the geminals are not constrained to be strongly orthogonal nor to be of seniority zero. Instead, we introduce weaker orthogonality…Patrick Cassam-Chenaï, Thomas Perez, Davide Accomasso·Sep 2, 2022SaveLearn
The Interfacial Structure of InP(100) in Contact with HCl and H2SO4 studied by Reflection Anisotropy SpectroscopyIndium phosphide and derived compound semiconductors are materials often involved in high-efficiency solar water splitting due to their versatile opto-electronic properties. Surface corrosion,…Mario Löw, Margot Guidat, Jongmin Kim et al.·Sep 2, 2022SaveLearn
Brownian motion of nonlinear oscillator in van der Waals trapVan der Waals trap, a quantum fluctuation-induced potential characterized by short-range repulsive and long-range attractive forces, is intrinsically nonlinear. This work unveils the nonlinear…Xiaofei Liu, Fangyuan Chen, Zepu Kou et al.·Sep 2, 2022SaveLearn
Combining Machine Learning and Spectroscopy to Model Reactive Atom + Diatom CollisionsThe prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable practical interest in…Juan Carlos San Vicente Veliz, Julian Arnold, Raymond J. Bemish et al.·Sep 1, 2022SaveLearn
Reduced Density Matrices / Static Correlation Functions of Richardson-Gaudin States Without RapiditiesSeniority-zero geminal wavefunctions are known to capture bond-breaking correlation. Among this class of wavefunctions, Richardson-Gaudin states stand out as they are eigenvectors of a model…Alexandre Faribault, Claude Dimo, Jean-David Moisset et al.·Sep 1, 2022SaveLearn
Making Thermodynamic Models of Mixtures Predictive by Machine Learning: Matrix Completion of Pair InteractionsPredictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous)…Fabian Jirasek, Robert Bamler, Sophie Fellenz et al.·Sep 1, 2022SaveLearn
Growth and Photoelectrochemical Study of Germanium Sulphoselenide GeS0.25Se0.75 (I2) CrystalsIn the present investigation, the author has employed a Chemical Vapour Transport (CVT) technique to grow the crystals of GeS0.25Se0.75 using iodine as a transporting agent. The grown…Love Trivedi, Sandip Unadkat, Aastha Anish Patel·Sep 1, 2022SaveLearn
Pouch cells with 15% silicon calendar-aged for 4 yearsSmall amounts of high-capacity silicon-based materials are already used in the anode of commercial Li-ion batteries, helping increase their energy density. Despite their remarkable storage…Marco-Tulio F. Rodrigues, Zhenzhen Yang, Stephen E. Trask et al.·Aug 31, 2022SaveLearn
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessmentsVV10 is a powerful nonlocal density functional for long-range correlation that is used to include dispersion effects in many modern density functionals such as the meta-generalized gradient…Jiashu Liang, Xintian Feng, Martin Head-Gordon·Aug 31, 2022SaveLearn
Barry Carpenter. Pioneering Physical Organic Chemist, Teacher, Mentor and FriendThis is the preface to a special issue of the Journal of Physical Organic Chemistry dedicated to an outstanding physical organic chemist, mentor and friend, Barry Carpenter on the occasion of his…Stephanie R. Hare, Allan R. Pinhas, Julia Rehbein et al.·Aug 31, 2022SaveLearn
Ultrafast photo-ion probing of the relaxation dynamics in 2-thiouracilIn this work we investigate the relaxation processes of 2-thiouracil after UV photoexcitation to the S2 state through the use of ultrafast, single-color, pump-probe UV/UV spectroscopy. We place focus…Matthew S. Robinson, Mario Niebuhr, Markus Gühr·Aug 31, 2022SaveLearn
Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methodsThe direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type…Moritz Humer, Michael E. Harding, Martin Schlipf et al.·Aug 31, 2022SaveLearn
Conformationally controlled photochemistry studied by trajectory surface hoppingThis article reviews trajectory surface hopping methods to study conformationally controlled photochemistry. Besides focusing on the linear response time-dependent density functional theory surface…Enrico Tapavicza·Aug 31, 2022SaveLearn
Real space Mott-Anderson electron localization with long-range interactions: exact and approximate descriptionsReal materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metallic phase to an…Antoine Marie, Derk P. Kooi, Juri Grossi et al.·Aug 30, 2022SaveLearn
Chiral polaritons based on achiral Fabry-Perot cavities using apparent circular dichroismPolariton states with high levels of chiral dissymmetry offer exciting prospects for quantum information, sensing, and lasing applications. Such dissymmetry must emanate from either the involved…Andrew H. Salij, Randall H. Goldsmith, Roel Tempelaar·Aug 30, 2022SaveLearn
Improving the Accuracy of Variational Quantum Eigensolvers With Fewer Qubits Using Orbital OptimizationNear-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date,…Joel Bierman, Yingzhou Li, Jianfeng Lu·Aug 30, 2022SaveLearn
Designing novel protein structures using sequence generator and AlphaFold2Protein structures and functions are determined by a contiguous arrangement of amino acid sequences. Designing novel protein sequences and structures with desired geometry and functions is a complex…Xeerak Agha, Nihang Fu, Jianjun Hu·Aug 30, 2022SaveLearn
Kinetics of drug release from clay using enhanced sampling methodsA key step in the development of a new drug is the design of drug-excipient complexes that lead to an optimal drug release kinetics. Computational chemistry, specifically enhanced sampling molecular…Ana Borrego-Sanchez, Jayashrita Debnath, Michele Parrinello·Aug 30, 2022SaveLearn
Manifestations of the structural origin of supercooled water's anomalies in the heterogeneous relaxation on the potential energy landscapeLiquid water is well-known for its intriguing thermodynamic anomalies in the supercooled state. The phenomenological two-state models - based on the assumption of the existence of two types of…Arijit Mondal, Gadha R., Rakesh S. Singh·Aug 30, 2022SaveLearn
Geometries, interaction energies and bonding in [Po(H2O)n]4+ and [PoCln]4-n complexesPolonium (Z = 84) is one of the rarest elements on Earth. More than a century after its discovery, its chemistry remains poorly known and even basic questions are not yet satisfactorily addressed. In…Nadiya Zhutova, Florent Réal, Valérie Vallet et al.·Aug 29, 2022SaveLearn
Downfolded Configuration Interaction for Chemically Accurate Electron CorrelationA model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The…Jiasheng Li, Jun Yang·Aug 27, 2022SaveLearn
Ab-initio quantum chemistry with neural-network wavefunctionsMachine learning and specifically deep-learning methods have outperformed human capabilities in many pattern recognition and data processing problems, in game playing, and now also play an…Jan Hermann, James Spencer, Kenny Choo et al.·Aug 26, 2022SaveLearn
Algorithmic Differentiation for Automated Modeling of Machine Learned Force FieldsReconstructing force fields (FFs) from atomistic simulation data is a challenge since accurate data can be highly expensive. Here, machine learning (ML) models can help to be data economic as they…Niklas Frederik Schmitz, Klaus-Robert Müller, Stefan Chmiela·Aug 25, 2022SaveLearn
The Parallel-Transported (Quasi)-Diabatic BasisThis article concerns the use of parallel transport to create a diabatic basis. The advantages of the parallel-transported basis include the facility with which Taylor series expansions can be…Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik·Aug 25, 2022SaveLearn
Simulating nuclear and electronic quantum effects in enzymesAn accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be…Lu Wang, Christine M. Isborn, Thomas E. Markland·Aug 25, 2022SaveLearn