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Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

The Journal of chemical physics, 2020-03, Vol.152 (12), p.124107-124107

2020

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Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

The Journal of chemical physics, 2016-03, Vol.144 (9), p.094112-094112

2016

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Nanoelectrode-emitter spectral overlap amplifies surface enhanced electrogenerated chemiluminescence

The Journal of chemical physics, 2019-10, Vol.151 (14), p.144712-144712

2019

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Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

The Journal of chemical physics, 2015-12, Vol.143 (24), p.244106-244106

2015

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Pair and many-body interactions between ligated Au nanoparticles

The Journal of chemical physics, 2019-01, Vol.150 (4), p.044904-044904

2019

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Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory

The Journal of chemical physics, 1999-02, Vol.110 (8), p.3785-3803

1999

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Measurement-assisted coherent control

The Journal of chemical physics, 2004-06, Vol.120 (21), p.9984-9988

2004

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Problems in the comparison of theoretical and experimental hyperpolarizabilities

The Journal of chemical physics, 1992-11, Vol.97 (10), p.7590-7599

1992

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Fluorescence-detected wave packet interferometry : time resolved molecular spectroscopy with sequences of femtosecond phase-locked pulses

The Journal of chemical physics, 1991-08, Vol.95 (3), p.1487-1511

1991

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Complete quantum control of the population transfer branching ratio between two degenerate target states

The Journal of chemical physics, 2004-07, Vol.121 (3), p.1364-1372

2004

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Isomerization and dissociation dynamics of HCN in a picosecond infrared laser field: a full-dimensional classical study

The Journal of chemical physics, 2005-04, Vol.122 (14), p.144311-144311

2005

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Control of selectivity of chemical reaction via control of wave packet evolution

The Journal of chemical physics, 1985-01, Vol.83 (10), p.5013-5018

1985

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A study of solvent effects on hyperpolarizabilities : the reaction field model applied to acetonitrile

The Journal of chemical physics, 1993-07, Vol.99 (1), p.426-435

1993

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Adiabatic population transfer in a liquid: taking advantage of a decaying target state

The Journal of chemical physics, 2004-02, Vol.120 (8), p.3777-3786

2004

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Controlled subnanosecond isomerization of HCN to CNH in solution

The Journal of chemical physics, 2005-05, Vol.122 (20), p.204505-204505

2005

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Selective photochemistry via adiabatic passage: degenerate product states with different lifetimes

The Journal of chemical physics, 2004-03, Vol.120 (11), p.5117-5127

2004

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The calculation of frequency-dependent polarizabilities as pseudo-energy derivatives

The Journal of chemical physics, 1991-04, Vol.94 (7), p.4959-4971

1991

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Design of optimized photorefractive polymers: A novel class of chromophores

The Journal of chemical physics, 1996-12, Vol.105 (23), p.10637-10647

1996

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Coherent pulse sequence induced control of selectivity of reactions: Exact quantum mechanical calculations

The Journal of chemical physics, 1986-11, Vol.85 (10), p.5805-5820

1986

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B Σ u + 2 ← X Π g 2 electronic spectrum of N C C N + in the gas phase

The Journal of chemical physics, 2008-10, Vol.129 (13), p.134315-134315-4

2008

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B Σ u + 2 ← X Π g 2 electronic spectrum of NCCN+ in the gas phase

The Journal of chemical physics, 2008-10, Vol.129 (13)

2008

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Theoretical characterization of tetrahedral N4

The Journal of chemical physics, 1991-01, Vol.94 (2), p.1215-1221

1991

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Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: theory and application

The Journal of chemical physics, 1987-11, Vol.87 (9), p.5361-5373

1987

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A theoretical study of Na(H2O)n(+) (n = 1-4)

The Journal of chemical physics, 1991-10, Vol.95 (7), p.5142-5148

1991

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Calculation of vibrational dynamic hyperpolarizabilities for H2O, CO2, and NH3

The Journal of chemical physics, 1993-05, Vol.98 (10), p.8024-8030

1993

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Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

Nanoelectrode-emitter spectral overlap amplifies surface enhanced electrogenerated chemiluminescence

Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

Pair and many-body interactions between ligated Au nanoparticles

Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory

Measurement-assisted coherent control

Problems in the comparison of theoretical and experimental hyperpolarizabilities

Fluorescence-detected wave packet interferometry : time resolved molecular spectroscopy with sequences of femtosecond phase-locked pulses

Complete quantum control of the population transfer branching ratio between two degenerate target states

Isomerization and dissociation dynamics of HCN in a picosecond infrared laser field: a full-dimensional classical study

Control of selectivity of chemical reaction via control of wave packet evolution

A study of solvent effects on hyperpolarizabilities : the reaction field model applied to acetonitrile

Adiabatic population transfer in a liquid: taking advantage of a decaying target state

Controlled subnanosecond isomerization of HCN to CNH in solution

Selective photochemistry via adiabatic passage: degenerate product states with different lifetimes

The calculation of frequency-dependent polarizabilities as pseudo-energy derivatives

Design of optimized photorefractive polymers: A novel class of chromophores

Coherent pulse sequence induced control of selectivity of reactions: Exact quantum mechanical calculations

B Σ u + 2 ← X Π g 2 electronic spectrum of N C C N + in the gas phase

B Σ u + 2 ← X Π g 2 electronic spectrum of NCCN+ in the gas phase

Theoretical characterization of tetrahedral N4

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: theory and application

A theoretical study of Na(H2O)n(+) (n = 1-4)

Calculation of vibrational dynamic hyperpolarizabilities for H2O, CO2, and NH3

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