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Gaussian Inc.

学者数31
论文数72
被引数0
关联论文 (72)
发表时间
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Generalized Internal Coordinates for Creative Exploration of Interatomic Geometries
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err2
PREAI
errMarenich, Aleksandr V.; Brothers, Edward N.; Hratchian, Hrant P.; Frisch, Michael J.
err分享
err收藏
Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides
errSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
IF4.6
err2024-05-01
err0
errOAAI
errCheeseman, James R.; Frisch, Michael J.; Keiderling, Timothy A.
err分享
err收藏
Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-04-10
err1
errOAAI
errZheng, Jingjing; Frisch, Michael J.
err分享
err收藏
MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinatesMSTor 2023: 用于多结构扭转非谐性的计算机代码的新版本，现在具有使用冗余内部坐标的自动扭转识别功能
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2023-07-01
err13
errOAAI
errChen, Wenqi; Zheng, Jingjing; Bao, Junwei Lucas; Truhlar, Donald G.; Xu, Xuefei
err分享
err收藏
A Bond-Energy/Bond-Order and Populations Relationship
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-07-18
err10
errOAAI
errZulueta, Barbaro; Tulyani, Sonia, V; Westmoreland, Phillip R.; Frisch, Michael J.; Petersson, E. James; Petersson, George A.; Keith, John A.
err分享
err收藏
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-04-06
err18
PREAI
errSharma, Prachi; Jenkins, Andrew J.; Scalmani, Giovanni; Frisch, Michael J.; Truhlar, Donald G.; Gagliardi, Laura; Li, Xiaosong
err分享
err收藏
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-03-08
err7
errOAAI
errMancini, Giordano; Fuse, Marco; Lipparini, Filippo; Nottoli, Michele; Scalmani, Giovanni; Barone, Vincenzo
err分享
err收藏
Can One Measure Resonance Raman Optical Activity?可以测量共振拉曼光学活性吗？
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2021-08-27
err19
PREAI
errLi, Guojie; Alshalalfeh, Mutasem; Yang, Yanqing; Cheeseman, James R.; Bour, Petr; Xu, Yunjie
err分享
err收藏
Re-integration with anchor points algorithm for ab initio molecular dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-08-18
err2
PREAI
errZheng, Jingjing; Frisch, Michael J.
err分享
err收藏
Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-07-05
err44
PREAI
errGuido, Ciro A.; Chrayteh, Amara; Scalmani, Giovanni; Mennucci, Benedetta; Jacquemin, Denis
err分享
err收藏
Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-10-22
err1
PREAI
errScalmani, Giovanni; Frisch, Michael J.; Janesko, Benjamin G.
err分享
err收藏
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-09-11
err12
PREAI
errNottoli, Michele; Stamm, Benjamin; Scalmani, Giovanni; Lipparini, Filippo
err分享
err收藏
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-01-28
err21
errOAAI
errLiu, Hongbin; Jenkins, Andrew J.; Wildman, Andrew; Frisch, Michael J.; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong
err分享
err收藏
Long-range-corrected Rung 3.5 density functional approximations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-03-13
err21
errOAAI
errJanesko, Benjamin G.; Proynov, Emil; Scalmani, Giovanni; Frisch, Michael J.
err分享
err收藏
Fixed-Node, Importance-Sampling Diffusion Monte Carlo for Vibrational Structure with Accurate and Compact Trial States
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-02-21
err7
PREAI
errBulik, Ireneusz W.; Frisch, Michael J.; Vaccaro, Patrick H.
err分享
err收藏
Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2018-02-19
err118
errOAAI
errGao, Lu Gem; Zheng, Jingjing; Fernandez-Ramos, Antonio; Truhlar, Donald G.; Xu, Xuefei
err分享
err收藏
Origins of halogen effects in bioorthogonal sydnone cycloadditions
errCHEMICAL COMMUNICATIONS
IF4.2
err2018-01-01
err30
errOAAI
errTao, Huimin; Liu, Fang; Zeng, Ruxin; Shao, Zhuzhou; Zou, Lufeng; Cao, Yang; Murphy, Jennifer M.; Houk, K. N.; Liang, Yong
err分享
err收藏
Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-12-01
err56
errOAAI
errBudzak, Simon; Scalmani, Giovanni; Jacquemin, Denis
err分享
err收藏
Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-11-10
err36
PREAI
errZheng, Jingjing; Frisch, Michael J.
err分享
err收藏
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-08-18
err42
errOAAI
errGiovannini, Tommaso; Olszowka, Marta; Egidi, Franco; Cheeseman, James R.; Scalmani, Giovanni; Cappelli, Chiara
err分享
err收藏