Christoph Riplinger - Publications, H-index & Citations

Christoph Riplinger

faccts gmbh

32H指数

69论文数

1.4W被引数

收录论文 42

发表时间

Local Energy Decomposition of Intramolecular Interactions: The CovaLED Approach and Its Application to Molecular Recognition in Biomolecular Assemblies 分子内相互作用的局部能量分解：CovaLED方法及其在生物分子组装体中分子识别的应用

ACS Central Science

IF10.4

2026-05-27

OAAI

Martina Colucci; Christoph Riplinger; Ahmet Altun; Frank Neese; Giovanni Bistoni

ORCA Meets Python─The ORCA Python Interface OPI ORCA 逢 Python─ORCA Python 接口 OPI

Journal of Chemical Theory and Computation

IF5.5

2026-03-26

OAAI

Tim Tetenberg; Hagen Neugebauer; Christoph Plett; Nakul Santhosh; Markus Bursch; Christoph Riplinger

A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities 将分子间色散力整合到openCOSMO-RS模型中的综合方法。第二部分：原子极化率

Chemical Engineering Science

IF4.3

2025-07-09

OAAI

Daria Grigorash; Simon Müller; Esther Heid; Frank Neese; Dimitrios G. Liakos; Christoph Riplinger; Miquel Garcia-Ratés; Patrice Paricaud; Erling H. Stenby; Irina Smirnova; Wei Yan

Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii 导体类可极化连续介质模型中具有非静态半径的SCF能量的一阶解析导数

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2025-04-24

OAAI

Wittmann, Lukas; Garcia-Rates, Miquel; Riplinger, Christoph

Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-03-14

OAAI

Altun, Ahmet; Riplinger, Christoph; Neese, Frank; Bistoni, Giovanni

Quantum computing in pharma: A multilayer embedding approach for near future applications

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2022-07-05

OAAI

Izsak, Robert; Riplinger, Christoph; Blunt, Nick S.; de Souza, Bernardo; Holzmann, Nicole; Crawford, Ophelia; Camps, Joan; Neese, Frank; Schopf, Patrick

High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-03-30

OAAI

Poidevin, Corentin; Stoychev, Georgi L.; Riplinger, Christoph; Auer, Alexander A.

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following 使用能量加权弹簧结合特征向量跟踪的分子反应的轻推弹性带方法

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-07-18

215

PREAI

Asgeirsson, Vilhjalmur; Birgisson, Benedikt Orri; Bjornsson, Ragnar; Becker, Ute; Neese, Frank; Riplinger, Christoph; Jonsson, Hannes

Efficient EOM-CC-based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-12-30

PREAI

Mukherjee, Madhubani; Tripathi, Divya; Brehm, Martin; Riplinger, Christoph; Dutta, Achintya Kumar

Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2020-11-24

OAAI

Beck, Michael Edmund; Riplinger, Christoph; Neese, Frank; Bistoni, Giovanni

A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2020-07-08

PREAI

Beck, Michael Edmund; Negroni, Jacopo; Matthiesen, Svend; Kohnen, Michael; Riplinger, Christoph

The ORCA quantum chemistry program package ORCA量子化学程序包

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-06-12

3.0K

OAAI

Neese, Frank; Wennmohs, Frank; Becker, Ute; Riplinger, Christoph

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-03-20

OAAI

Floeser, Benedikt M.; Guo, Yang; Riplinger, Christoph; Tuczek, Felix; Neese, Frank

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]基于开壳域的局部对自然轨道耦合团簇单双理论的线性缩放扰动三元组校正近似 [dlpno-ccsd (T0/T)]

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-01-10

PREAI

Guo, Yang; Riplinger, Christoph; Liakos, Dimitrios G.; Becker, Ute; Saitow, Masaaki; Neese, Frank

Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-03-12

PREAI

Haldar, Soumi; Riplinger, Christoph; Demoulin, Baptiste; Neese, Frank; Izsak, Robert; Dutta, Achintya Kumar

A nearlinear scaling equation of motion coupled cluster method for ionized states 用于电离态的运动耦合聚类方法的近线性缩放方程

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2018-06-22

PREAI

Dutta, Achintya Kumar; Saitow, Masaaki; Riplinger, Christoph; Neese, Frank; Izsak, Robert

NAMD goes quantum: an integrative suite for hybrid simulations

NATURE METHODS

IF32.1

2018-03-26

159

OAAI

Melo, Marcelo C. R.; Bernardi, Rafael C.; Rudack, Till; Scheurer, Maximilian; Riplinger, Christoph; Phillips, James C.; Maia, Julio D. C.; Rocha, Gerd B.; Ribeiro, Joao V.; Stone, John E.; Neese, Frank; Schulten, Klaus; Luthey-Schulten, Zaida

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2018-01-04

550

OAAI

Guo, Yang; Riplinger, Christoph; Becker, Ute; Liakos, Dimitrios G.; Minenkov, Yury; Cavallo, Luigi; Neese, Frank

Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2017-06-27

OAAI