Unified approach for molecular dynamics and density-functional theory

Two-membered silicon rings on the dehydroxylated surface of silica

Physical review letters·2000

Ab initio molecular dynamics with a classical pressure reservoir: simulation of pressure-induced amorphization in a Si35H36 cluster

Physical review letters·2000

Ab initio simulation of phase transitions and dissociation of H2S at high pressure

Physical review letters·2000

Dangling bond defects at Si-SiO2 interfaces: atomic structure of the P(b1) center

Physical review letters·2000

Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2

Science (New York, N.Y.)·1997

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

Science (New York, N.Y.)·1997

Profile and Dynamics of Antiferromagnetic Domain Walls under Spin-Orbit Torque.

Physical review letters·2026

Observation of Linear Scaling of Superconductivity with Crystal Orientation at a-LaAlO_{3}/KTaO_{3} Interfaces.

Physical review letters·2026

Nonperturbative S-Matrix Renormalization.

Physical review letters·2026

Block-Type Antiferromagnetism in Single Chain Quasi-One-Dimensional K_{3}Fe_{2}Se_{4}.

Physical review letters·2026

Search for Dark Matter Induced Airglow in Planetary Atmospheres.

Physical review letters·2026

Revisiting the Charge-Density-Wave Superlattice of 1T-TiSe_{2}.

Physical review letters·2026

Reactions of O2 with the Fe19, Fe9Pt10 and Pt19 clusters: a computational study.

Physical chemistry chemical physics : PCCP·2026

XMCQDPT2-fidelity transfer-learning potentials and a wavepacket oscillation model for ultrafast photodynamics.

The Journal of chemical physics·2026

Two-Photon Absorption of Quadrupolar Dyes: Performance of Density Functional Approximations.

Journal of chemical theory and computation·2026

Central-barrier dynamics in HCl dissociative chemisorption on Pt(111): Transition state bond elongation as a geometric indicator of vibrational efficacy.

The Journal of chemical physics·2026

Association of lung perfusion single-photon emission computed tomography (SPECT) with postoperative lung function decline after segmentectomy.

Journal of thoracic disease·2026

Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine Learning Potentials.

Journal of chemical theory and computation·2026

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Unified approach for molecular dynamics and density-functional theory

Related Concept Videos

Two-membered silicon rings on the dehydroxylated surface of silica

Ab initio molecular dynamics with a classical pressure reservoir: simulation of pressure-induced amorphization in a Si35H36 cluster

Ab initio simulation of phase transitions and dissociation of H2S at high pressure

Dangling bond defects at Si-SiO2 interfaces: atomic structure of the P(b1) center

Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

Profile and Dynamics of Antiferromagnetic Domain Walls under Spin-Orbit Torque.

Observation of Linear Scaling of Superconductivity with Crystal Orientation at a-LaAlO_{3}/KTaO_{3} Interfaces.

Nonperturbative S-Matrix Renormalization.

Block-Type Antiferromagnetism in Single Chain Quasi-One-Dimensional K_{3}Fe_{2}Se_{4}.

Search for Dark Matter Induced Airglow in Planetary Atmospheres.

Revisiting the Charge-Density-Wave Superlattice of 1T-TiSe_{2}.

Reactions of O<sub>2</sub> with the Fe<sub>19</sub>, Fe<sub>9</sub>Pt<sub>10</sub> and Pt<sub>19</sub> clusters: a computational study.

XMCQDPT2-fidelity transfer-learning potentials and a wavepacket oscillation model for ultrafast photodynamics.

Two-Photon Absorption of Quadrupolar Dyes: Performance of Density Functional Approximations.

Central-barrier dynamics in HCl dissociative chemisorption on Pt(111): Transition state bond elongation as a geometric indicator of vibrational efficacy.

Association of lung perfusion single-photon emission computed tomography (SPECT) with postoperative lung function decline after segmentectomy.

Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine Learning Potentials.

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Unified approach for molecular dynamics and density-functional theory

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