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Fermi resonance in OH-stretch vibrational spectroscopy of liquid water and the water hexamer

The Journal of chemical physics, 2018-06, Vol.148 (24), p.244107-244107

2018

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Communication: Towards ab initio self-energy embedding theory in quantum chemistry

The Journal of chemical physics, 2015-12, Vol.143 (24), p.241102-241102

2015

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Machine Learning for Vibrational Spectroscopic Maps

Journal of chemical theory and computation, 2019-12, Vol.15 (12), p.6850-6858

2019

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Fractional charge and spin errors in self-consistent Green's function theory

The Journal of chemical physics, 2015-05, Vol.142 (19), p.194108-194108

2015

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OH-Stretch Raman Multivariate Curve Resolution Spectroscopy of HOD/H2O Mixtures

The journal of physical chemistry. B, 2019-06, Vol.123 (24), p.5139-5146

2019

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Systematically improvable multiscale solver for correlated electron systems

Physical review. B, Condensed matter and materials physics, 2015-03, Vol.91 (12), Article 121111

2015

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Do selectivity filter carbonyls in K+ channels flip away from the pore? Two-dimensional infrared spectroscopy study

Journal of structural biology. X, 2024-12, Vol.10, p.100108, Article 100108

2024

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Efficient construction of exchange and correlation potentials by inverting the Kohn-Sham equations

The Journal of chemical physics, 2013-08, Vol.139 (7), p.074112-074112

2013

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Unusually strong hydrogen bond cooperativity in particular (HO) clusters

Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (32), p.18124-18131

2020

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Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.564-571

2016

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Combinational Vibration Modes in H2O/HDO/D2O Mixtures Detected Thanks to the Superior Sensitivity of Femtosecond Stimulated Raman Scattering

The journal of physical chemistry. B, 2023-06, Vol.127 (21), p.4843-4857

2023

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Combinational Vibration Modes in H 2 O/HDO/D 2 O Mixtures Detected Thanks to the Superior Sensitivity of Femtosecond Stimulated Raman Scattering

The journal of physical chemistry. B, 2023-06, Vol.127 (21), p.4843-4857

2023

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Rigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green’s Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical Accuracy

Journal of chemical theory and computation, 2016-10, Vol.12 (10), p.4856-4870

2016

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Accurate Long-Time Mixed Quantum-Classical Liouville Dynamics via the Transfer Tensor Method

The journal of physical chemistry letters, 2016-12, Vol.7 (23), p.4809-4814

2016

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Combining Density Functional Theory and Green’s Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5317-5331

2017

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Nonadiabatic Dynamics via the Symmetrical Quasi-Classical Method in the Presence of Anharmonicity

The journal of physical chemistry letters, 2018-01, Vol.9 (2), p.319-326

2018

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Convolutional Neural Networks for Long Time Dissipative Quantum Dynamics

The journal of physical chemistry letters, 2021-03, Vol.12 (9), p.2476-2483

2021

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Water inside the Selectivity Filter of a K+ Ion Channel: Structural Heterogeneity, Picosecond Dynamics, and Hydrogen Bonding

Journal of the American Chemical Society, 2024-01, Vol.146 (2), p.1543-1553

2024

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Probing Ion Configurations in the KcsA Selectivity Filter with Single-Isotope Labels and 2D IR Spectroscopy

Journal of the American Chemical Society, 2023-08, Vol.145 (33), p.18529-18537

2023

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Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2250-2259

2016

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Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization

Journal of chemical theory and computation, 2023-11, Vol.19 (22), p.7998-8012

2023

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Excited-state symmetry breaking is an ultrasensitive tool for probing microscopic electric fields

Chemical science (Cambridge), 2024-08

2024

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A comparative study of different methods for calculating electronic transition rates

The Journal of chemical physics, 2018-03, Vol.148 (10), p.102304-102304

2018

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Unusually strong hydrogen bond cooperativity in particular (H 2 O) 20 clusters

Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (32), p.18124-18131

2020

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Cavity-Mediated Enhancement of the Energy Transfer in the Reduced Fenna–Matthews–Olson Complex

Journal of chemical theory and computation, 2024-09, Vol.20 (17), p.7393-7403

2024

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Fermi resonance in OH-stretch vibrational spectroscopy of liquid water and the water hexamer

Communication: Towards ab initio self-energy embedding theory in quantum chemistry

Machine Learning for Vibrational Spectroscopic Maps

Fractional charge and spin errors in self-consistent Green's function theory

OH-Stretch Raman Multivariate Curve Resolution Spectroscopy of HOD/H2O Mixtures

Systematically improvable multiscale solver for correlated electron systems

Do selectivity filter carbonyls in K+ channels flip away from the pore? Two-dimensional infrared spectroscopy study

Efficient construction of exchange and correlation potentials by inverting the Kohn-Sham equations

Unusually strong hydrogen bond cooperativity in particular (HO) clusters

Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms

Combinational Vibration Modes in H2O/HDO/D2O Mixtures Detected Thanks to the Superior Sensitivity of Femtosecond Stimulated Raman Scattering

Combinational Vibration Modes in H 2 O/HDO/D 2 O Mixtures Detected Thanks to the Superior Sensitivity of Femtosecond Stimulated Raman Scattering

Rigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green’s Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical Accuracy

Accurate Long-Time Mixed Quantum-Classical Liouville Dynamics via the Transfer Tensor Method

Combining Density Functional Theory and Green’s Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional

Nonadiabatic Dynamics via the Symmetrical Quasi-Classical Method in the Presence of Anharmonicity

Convolutional Neural Networks for Long Time Dissipative Quantum Dynamics

Water inside the Selectivity Filter of a K+ Ion Channel: Structural Heterogeneity, Picosecond Dynamics, and Hydrogen Bonding

Probing Ion Configurations in the KcsA Selectivity Filter with Single-Isotope Labels and 2D IR Spectroscopy

Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions

Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization

Excited-state symmetry breaking is an ultrasensitive tool for probing microscopic electric fields

A comparative study of different methods for calculating electronic transition rates

Unusually strong hydrogen bond cooperativity in particular (H 2 O) 20 clusters

Cavity-Mediated Enhancement of the Energy Transfer in the Reduced Fenna–Matthews–Olson Complex

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