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Self-consistent theory of lower bounds for eigenvalues

The Journal of chemical physics, 2020-06, Vol.152 (24), p.244110-244110

2020

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Comparison of an improved self-consistent lower bound theory with Lehmann's method for low-lying eigenvalues

Scientific reports, 2021-12, Vol.11 (1), p.23450-23450, Article 23450

2021

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Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates

The Journal of chemical physics, 2019-06, Vol.150 (24), p.244114-244114

2019

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Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction

The Journal of chemical physics, 2012-12, Vol.137 (22), p.22A540-22A540

2012

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Understanding adsorption of hydrogen atoms on graphene

The Journal of chemical physics, 2009-02, Vol.130 (5), p.054704-054704-10

2009

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Quantum rates in dissipative systems with spatially varying friction

The Journal of chemical physics, 2024-07, Vol.161 (2)

2024

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Multi-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complex

The Journal of chemical physics, 2018-12, Vol.149 (24), p.244107-244107

2018

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Insights into H₂ formation in space from ab initio molecular dynamics

Proceedings of the National Academy of Sciences - PNAS, 2013-04, Vol.110 (17), p.6674-6677

2013

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The Different Story of π Bonds

Molecules (Basel, Switzerland), 2021-06, Vol.26 (13), p.3805

2021

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Quantum dynamics of hydrogen atoms on graphene. II. Sticking

The Journal of chemical physics, 2015-09, Vol.143 (12), p.124704-124704

2015

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Quantum Dynamics with Electronic Friction

Physical review letters, 2022-05, Vol.128 (20), p.206002-206002, Article 206002

2022

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Local-in-Time Error in Variational Quantum Dynamics

Physical review letters, 2020-04, Vol.124 (15), p.150601-150601, Article 150601

2020

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Dynamics of the Molecular Geometric Phase

Physical review letters, 2024-06, Vol.132 (24), p.243002, Article 243002

2024

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Lower Bounds for Nonrelativistic Atomic Energies

ACS Physical Chemistry Au, 2022-01, Vol.2 (1), p.23-37

2022

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Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation

The Journal of chemical physics, 2012-10, Vol.137 (14), p.144107-144107

2012

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Structural and Optical Properties of Inherently Chiral Polythiophenes: A Combined CD-Electrochemistry, Circularly Polarized Luminescence, and TD-DFT Investigation

Journal of physical chemistry. C, 2014-07, Vol.118 (29), p.16019-16027

2014

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Physisorption and Diffusion of Hydrogen Atoms on Graphite from Correlated Calculations on the H−Coronene Model System

Journal of physical chemistry. C, 2007-04, Vol.111 (16), p.5825-5829

2007

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Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge

Proceedings of the National Academy of Sciences - PNAS, 2020-07, Vol.117 (28), p.16181-16186

2020

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Effective Enantiodiscrimination in Electroanalysis Based on a New Inherently Chiral 1,1'-binaphthyl Selector Directly Synthesizable in Enantiopure Form

Molecules (Basel, Switzerland), 2020-05, Vol.25 (9), p.2175

2020

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Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues

Catalysts, 2017-05, Vol.7 (5), p.159

2017

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Lower Bounds for Coulombic Systems

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1535-1547

2021

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Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction

Chemical physics, 2014-10, Vol.442, p.111-118

2014

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Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions

Materials, 2018-10, Vol.11 (10), p.2030

2018

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Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case

The Journal of chemical physics, 2006-03, Vol.124 (12), p.124702-124702-14

2006

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Sticking of atomic hydrogen on graphene

Journal of physics. Condensed matter, 2018-07, Vol.30 (28), p.283002-283002

2018

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Self-consistent theory of lower bounds for eigenvalues

Comparison of an improved self-consistent lower bound theory with Lehmann's method for low-lying eigenvalues

Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates

Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction

Understanding adsorption of hydrogen atoms on graphene

Quantum rates in dissipative systems with spatially varying friction

Multi-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complex

Insights into H₂ formation in space from ab initio molecular dynamics

The Different Story of π Bonds

Quantum dynamics of hydrogen atoms on graphene. II. Sticking

Quantum Dynamics with Electronic Friction

Local-in-Time Error in Variational Quantum Dynamics

Dynamics of the Molecular Geometric Phase

Lower Bounds for Nonrelativistic Atomic Energies

Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation

Structural and Optical Properties of Inherently Chiral Polythiophenes: A Combined CD-Electrochemistry, Circularly Polarized Luminescence, and TD-DFT Investigation

Physisorption and Diffusion of Hydrogen Atoms on Graphite from Correlated Calculations on the H−Coronene Model System

Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge

Effective Enantiodiscrimination in Electroanalysis Based on a New Inherently Chiral 1,1'-binaphthyl Selector Directly Synthesizable in Enantiopure Form

Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues

Lower Bounds for Coulombic Systems

Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction

Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions

Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case

Sticking of atomic hydrogen on graphene

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