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J

Julia E. Rice

leiden university - excl lumc

H指数:55

被引数:1.1万

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Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-07-010

PRE

Quantum computation of reactions on surfaces using local embedding

NPJ QUANTUM INFORMATION

IF8.3

2023-09-126

OA

Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor

CHEMICAL SCIENCE

IF7.4

2023-01-0121

OAAI

Emerging quantum computing algorithms for quantum chemistry

量子化学的新兴量子计算算法

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE

IF27

2021-12-0869

OA

Quantum computation of dominant products in lithium-sulfur batteries

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-04-0746

OAAI

Reducing Qubit Requirements for Quantum Simulations Using Molecular Point Group Symmetries

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-08-2488

OAAI

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

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-03-25123

OAAI

Identifying Molecular Structural Aromaticity for Hydrocarbon Classification

IF4.3

2018-11-2719

OAAI

Dominant Decomposition Pathways for Ethereal Solvents in Li-O2 Batteries

Li-O2电池中醚类溶剂的主要分解途径

JOURNAL OF PHYSICAL CHEMISTRY LETTERS

IF4.6

2015-04-3053

PREAI

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2014-10-0297

OAAI

Organic Acid-Catalyzed Polyurethane Formation via a Dual-Activated Mechanism: Unexpected Preference of N-Activation over O-Activation of Isocyanates

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2013-10-2285

PREAI

Computational Investigations on Base-Catalyzed Diaryl Ether Formation

JOURNAL OF ORGANIC CHEMISTRY

IF3.6

2013-05-1718

PRE

Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2012-06-0818

PREAI

QM/MM-Based Fitting of Atomic Polarizabilities for Use in Condensed-Phase Biomolecular Simulation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2012-04-2718

PRE

Alchemical prediction of hydration free energies for SAMPL

SAMPL水合自由能的炼金术预测

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2011-12-2480

OAAI

Catalytic insights into acid/base conjugates: highly selective bifunctional catalysts for the ring-opening polymerization of lactide

CHEMICAL COMMUNICATIONS

IF4.2

2011-01-01123

PRE

Acyclic Guanidines as Organic Catalysts for Living Polymerization of Lactide

IF5.2

2010-01-0587

PREAI

Hydrogen-Bonding Catalysts Based on Fluorinated Alcohol Derivatives for Living Polymerization

用于活性聚合的基于氟化醇衍生物的氢键催化剂

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2009-06-25118

PREAI

The reaction mechanism for the organocatalytic ring-opening polymerization of L-lactide using a guanidine-based catalyst: Hydrogen-bonded or covalently bound?

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2008-05-03258

PREAI

Fast 3D molecular superposition and similarity search in databases of flexible molecules

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2003-01-0146

PREAI