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Quantum Computing
Modelling Heterogeneous Catalysis using Quantum Computers: An academic and industry perspective
11 July 2024 by
Seenivasan Hariharan
and
others
at
University of Amsterdam
Theoretical and Computational Chemistry
,
Catalysis
Solving the vibrational Schrödinger equation with artificial neural networks
16 May 2024 by
Shuaishuai Zhao
and
Dong Zhang
at
Chinese Academy of Sciences
Theoretical and Computational Chemistry
,
Computational Chemistry and Modeling
Quantum Control of Nonlinear Dynamics in Confined Fluids
14 May 2024 by
Vinitha Johny
and
others
at
University of Cambridge
Theoretical and Computational Chemistry
,
Physical Chemistry
Quantum Control of Nonlinear Dynamics in Confined Systems
13 May 2024 by
Vinitha Johny
and
others
at
University of Cambridge
Theoretical and Computational Chemistry
,
Physical Chemistry
Theoretical insight into complexation between cyclocarbons and C60 fullerene
25 April 2024 by
Zeyu Liu
and
Tian Lu
Theoretical and Computational Chemistry
,
Computational Chemistry and Modeling
Modelling Heterogeneous Catalysis using Quantum Computers: An academic and industry perspective
22 April 2024 by
Seenivasan Hariharan
and
others
at
University of Amsterdam
Theoretical and Computational Chemistry
,
Catalysis
Delving into Theoretical and Computational Considerations for Accurate Calculation of Chemical Shifts in Paramagnetic Transition Metal Systems using Quantum Chemical Methods
9 April 2024 by
Ashraful Islam
and
Andrew Pell
Theoretical and Computational Chemistry
,
Physical Chemistry
Delving into Theoretical and Computational Considerations for Accurate Calculation of Chemical Shifts in Paramagnetic Transition Metal Systems using Quantum Chemical Methods
25 March 2024 by
Ashraful Islam
and
Andrew Pell
Theoretical and Computational Chemistry
,
Physical Chemistry
Analysis of thermodynamics of reactions U+ + CO2, UO+ + O2, and UO+ + CO
19 March 2024 by
Adel Iakubov
Theoretical and Computational Chemistry
,
Physical Chemistry
Aromaticity in isoelectronic analogues of benzene, carborazine and borazine: Perspective from electronic structure and magnetic property
12 March 2024 by
Yang Wu
and
others
Theoretical and Computational Chemistry
,
Computational Chemistry and Modeling
Alkali-metal ions (M+ = Li+, Na+, K+, Rb+, and Cs+) endohedral cyclo[18]carbon (C18): Exploring binding interactions and predicting optical properties
7 March 2024 by
Yang Xiao
and
others
Theoretical and Computational Chemistry
,
Computational Chemistry and Modeling
Aromaticity in isoelectronic analogues of benzene, carborazine and borazine: Perspective from electronic structure and magnetic property
7 March 2024 by
Yang Wu
and
others
Theoretical and Computational Chemistry
,
Computational Chemistry and Modeling
Delving into Theoretical and Computational Considerations for Accurate Calculation of Chemical Shifts in Paramagnetic Transition Metal Systems using First Principles
14 February 2024 by
Ashraful Islam
and
Andrew Pell
at
École normale supérieure de Lyon
Theoretical and Computational Chemistry
,
Physical Chemistry
The odd-number cyclo[13]carbon and its dimer cyclo[26]carbon
19 January 2024 by
Florian Albrecht
and
others
Theoretical and Computational Chemistry
,
Organic Chemistry
Constructing Dynamical Symmetries
29 December 2023 by
James Hamilton
and
others
Theoretical and Computational Chemistry
,
Theory
Harvesting Chemical Understanding with Machine Learning and Quantum Computers
22 December 2023 by
Shubin Liu
at
University of North Carolina at Chapel Hill
Theoretical and Computational Chemistry
,
Theory
Towards quantum informed atom pairs
23 November 2023 by
Bartłomiej Fliszkiewicz
and
Marcin Sajdak
at
Silesian Technical University of Gliwice
Theoretical and Computational Chemistry
,
Machine Learning
Constructing Dynamical Symmetries
14 November 2023 by
James Hamilton
and
others
at
University of Liège
Theoretical and Computational Chemistry
,
Theory
Compounds from Morchella esculenta as Potential Inhibitors of RNA-Binding Protein La in Ovarian Cancer: A Molecular Modeling and Quantum Mechanics Approach
3 November 2023 by
Gbenga Dairo
and
others
at
Western Illinois University
Theoretical and Computational Chemistry
,
Biological and Medicinal Chemistry
Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers
30 October 2023 by
Kalpak Ghosh
and
others
at
Indian Institute of Technology, Madras
Theoretical and Computational Chemistry
,
Computational Chemistry and Modeling
The Electron Density: A Fidelity Witness for Quantum Computation
9 October 2023 by
Mårten Skogh
and
others
at
Chalmers University of Technology
Theoretical and Computational Chemistry
,
Quantum Computing
Relation between double layer structure, capacitance and surface tension in electrowetting of graphene and aqueous electrolytes
13 September 2023 by
Zixuan Wei
and
others
at
University of Manchester
Theoretical and Computational Chemistry
,
Computational Chemistry and Modeling
Quantum Control of Nonlinear Dynamics in Confined Systems
24 August 2023 by
Vinitha Johny
and
Siddharth Ghosh
Theoretical and Computational Chemistry
,
Physical Chemistry
JELLYFISH: a modular code for wave function-based electron dynamics simulations and visualizations on traditional and quantum compute architectures
6 July 2023 by
Fabian Langkabel
and
others
at
Freie Universität Berlin
Theoretical and Computational Chemistry
,
Computational Chemistry and Modeling
Quantum Zeno Effect: Irreversible and Quantum Thermodynamic considerations
26 April 2023 by
Umberto Lucia
Quantum Mechanics
,
Theoretical and Computational Chemistry
Fragments quantum descriptors in classification of bio-accumulative compounds
21 April 2023 by
Bartłomiej Fliszkiewicz
and
Marcin Sajdak
Earth, Space, and Environmental Chemistry
,
Theoretical and Computational Chemistry
Sequential bond dissociation energies of (Th(CO)x)+,x = 1-6: Quantum computational studies alternative approach. The capabilities of mass-spectrometry in the determination of molecule geometry
20 April 2023 by
Adel Iakubov
Spectroscopy
,
Theoretical and Computational Chemistry
Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD
17 April 2023 by
Yongbin Kim
and
Anna Krylov
at
University of Southern California
Quantum Computing
,
Theory
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure
17 April 2023 by
Mario Motta
and
others
Quantum Computing
,
Computational Chemistry and Modeling
Complete active space methods for NISQ devices: The importance of canonical orbital optimization for accuracy and noise resilience
31 January 2023 by
Juan Ángel De Gracia Triviño
and
others
at
Chalmers University of Technology
Quantum Computing
,
Theoretical and Computational Chemistry
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