Richard A. Friesner

Columbia University

H指数:107

被引数:7.9万

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Evidence for multi-Li+ clustering in lithium-ion battery electrolytes

锂离子电池电解质中多锂离子聚集的证据

Nature

IF48.5

2026-10-140

OAAI

A functional investigation of antibody Fc-FcRn variant binding guided by in silico free energy perturbation methods

抗体Fc-FcRn变体结合的功能性研究，通过计算机自由能扰动方法进行指导

Journal of Molecular Biology

IF4.5

2026-08-100

PRE

Results of a Large-Scale Study of the Binding of 50 Type II Inhibitors to 348 Kinases: The Role of Protein Reorganization

大规模研究50种II型抑制剂与348种激酶结合的结果：蛋白质重排的作用

Journal of Medicinal Chemistry

IF6.8

2026-04-090

OAAI

Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes

评估多组态试探波函数在3d过渡金属配合物上实现精确无相位辅助场量子蒙特卡洛的方法

Journal of Chemical Theory and Computation

IF5.5

2026-03-020

PRE

An Accurate Charge-Aware Machine-Learning Interatomic Potential for the Reduction of Li-Ion Battery Electrolytes in Solution

一种精确的电荷感知机器学习原子间势能，用于溶液中锂离子电池电解质的还原

Journal of Chemical Theory and Computation

IF5.5

2026-02-240

PRE

Glide WS: Methodology and Initial Assessment of Performance for Docking Accuracy and Virtual Screening

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-12-010

PRE

A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study

一种支持小分子药物开发、具有大规模验证和盲法研究的稳健晶体结构预测方法

NATURE COMMUNICATIONS

IF15.7

2025-03-051

A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-09-271

PRE

Quantum chemical package Jaguar: A survey of recent developments and unique features

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-08-023

PRE

Parsing Dynamics of Protein Backbone NH and Side-Chain Methyl Groups using Molecular Dynamics Simulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-07-033

PRE

Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-02-221

PRE

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-12-1512

PRE

Expanding the Design Space of Constraints in Auxiliary-Field Quantum Monte Carlo

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-10-272

PRE

Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations

锂介导电解质分解的精确量子化学反应能和密度泛函近似的评估

JOURNAL OF PHYSICAL CHEMISTRY A

IF2.8

2023-10-253

PRE

Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-09-0116

Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-05-1150

PRE

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-04-1012

Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-11-1614

PRE

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-08-1611

PRE

High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations

用于液体电解质模拟的高维神经网络潜力

JOURNAL OF PHYSICAL CHEMISTRY B

IF2.9

2022-08-1626

PRE

Richard A. Friesner

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