DFT,密度泛函理论+第一性原理计算+过渡态+活化能计算+吸附能+MS运行脚本

上传者: 52672749 | 上传时间: 2022-11-30 12:02:41 | 文件大小: 13.79MB | 文件类型: ZIP
适用于研究生,材料领域,科研,涉及密度泛函理论,第一性原理计算,MS脚本,简单方便

文件下载

资源详情

( 85 个子文件 13.79MB ) DFT,密度泛函理论+第一性原理计算+过渡态+活化能计算+吸附能+MS运行脚本
【MS杨站长】32个Materials Studio开挂脚本,效率提升10倍!
【做计算 找华算】MS官方脚本
StressStrain User Menu.xml 1.41KB
TrajectoryCoarseGrainer.pl 1.22KB
MoleculeStructure.pl 790B
Phenol.xsd 10.27KB
BuildMethane.pl 1.16KB
ohd.xsd 22.83KB
BuildStudyTable.pl 1.26KB
Polydimeth_siloxane.trj 60.81KB
water.xsd 6.67KB
Fe.xsd 165.47KB
Acetohexamide_FormB.xsd 59.32KB
xtd2xyz.pl 2.30KB
CuNi_Example.eam.alloy.txt 336.82KB
【做计算 找华算】理论计算助攻顶刊,10000+成功案例,全职海归技术团队、正版商业软件版权!.png 680.36KB
AtomicClock.pl 3.25KB
ForeachDocument.pl 762B
methane.xsd 6.17KB
Polydimeth_siloxane.xtd 49.99KB
Acetohexamide_Mixture.xcd 320.21KB
CuNi_Example.eam.fs.txt 160.99KB
PES.pl 3.26KB
SubstitutionalDisorder.pl 3.93KB
PolymorphPrediction.pl 4.18KB
经费预存选华算,高至15%预存增值!.png 376.91KB
urea.xsd 28.15KB
ethane.xsd 7.67KB
理论计算培训汇总丨VASP、MS、催化与吸附、电池、半导体与缺陷、二维材料、机器学习等专题!.jpg 1.32MB
BoltzmannInversion.pl 36.51KB
BuildZeolite.pl 2.71KB
MoveChloroMethaneMG.pl 716B
ConvertEAMtoOFF.pl 8.86KB
corundum.xsd 80.66KB
HBondStats.pl 1.20KB
VelocityInitialization.pl 5.11KB
DFTBEval.pl 14.12KB
StressStrain.pl 18.71KB
MoveChloroMethane.pl 716B
MORCH3CLMotionGroup.xsd 181.60KB
Mandelbrot.pl 720B
MORCH3Cl.xsd 193.78KB
Acetohexamide_FormA.xsd 30.98KB
urea-P1.xsd 24.59KB
SMXReflex_Extension_QPA.xms 6.09KB
PowderQPA.pl 3.58KB
CalcUniqueBondLengthAngles.pl 2.58KB
readme.txt 5.52KB
TON.xsd 51.38KB
Input.xtd 132.21KB
Input.trj 4.55MB
【做计算 找华算】理论计算助攻顶刊,10000+成功案例,全职海归技术团队、正版商业软件版权!.png 680.36KB
【做计算 找华算】MS脚本-MS杨站长自写脚本
eos.png 26.80KB
eos.tif 118.22KB
cutoff.png 37.74KB
electric_field
1 Temperature.xcd 6.56KB
Status.txt 1.38KB
1.txt 2.15KB
1.xtd 700.77KB
Forcite_Efield.pl 971B
1 Energies.xcd 21.00KB
vasp_gibbs_corr.pl 1.58KB
cutoff.pl 1.21KB
edd_distr.png 103.09KB
clayff.off 18.87KB
xtd2xyz.pl 2.30KB
dmol3_gibbscorrection2.pl 2.07KB
【做计算 找华算】理论计算助攻顶刊,10000+成功案例,全职海归技术团队、正版商业软件版权!.png 680.36KB
diff_dipole.pl 1.80KB
经费预存选华算,高至15%预存增值!.png 376.91KB
JOB_DMol3.sh 991B
dmol3_gibbscorrection.pl 2.24KB
理论计算培训汇总丨VASP、MS、催化与吸附、电池、半导体与缺陷、二维材料、机器学习等专题!.jpg 1.32MB
edd_distr.pl 1.64KB
JOB_CASTEP.sh 1.29KB
eos_2D.png 19.12KB
ms_disorder.pl 925B
eos.pl 1.21KB
castep_gibbscorrection.pl 2.01KB
gibbs_corr.png 19.21KB
DMol3_edd2.pl 1.30KB
bulk_planar_average_potential.pl 1.43KB
DMol3_edd.pl 3.34KB
eos4cath.pl 1.43KB
经费预存选华算,高至15%预存增值!.png 376.91KB
理论计算培训汇总丨VASP、MS、催化与吸附、电池、半导体与缺陷、二维材料、机器学习等专题!.jpg 1.32MB
理论计算解决方案-华算科技.pdf 2.28MB
[{"title":"( 85 个子文件 13.79MB ) DFT,密度泛函理论+第一性原理计算+过渡态+活化能计算+吸附能+MS运行脚本","children":[{"title":"【MS杨站长】32个Materials Studio开挂脚本,效率提升10倍!","children":[{"title":"【做计算 找华算】MS官方脚本","children":[{"title":"StressStrain User Menu.xml <span style='color:#111;'> 1.41KB </span>","children":null,"spread":false},{"title":"TrajectoryCoarseGrainer.pl <span style='color:#111;'> 1.22KB </span>","children":null,"spread":false},{"title":"MoleculeStructure.pl <span style='color:#111;'> 790B </span>","children":null,"spread":false},{"title":"Phenol.xsd <span style='color:#111;'> 10.27KB </span>","children":null,"spread":false},{"title":"BuildMethane.pl <span style='color:#111;'> 1.16KB </span>","children":null,"spread":false},{"title":"ohd.xsd <span style='color:#111;'> 22.83KB </span>","children":null,"spread":false},{"title":"BuildStudyTable.pl <span style='color:#111;'> 1.26KB </span>","children":null,"spread":false},{"title":"Polydimeth_siloxane.trj <span style='color:#111;'> 60.81KB </span>","children":null,"spread":false},{"title":"water.xsd <span style='color:#111;'> 6.67KB </span>","children":null,"spread":false},{"title":"Fe.xsd <span style='color:#111;'> 165.47KB </span>","children":null,"spread":false},{"title":"Acetohexamide_FormB.xsd <span style='color:#111;'> 59.32KB </span>","children":null,"spread":false},{"title":"xtd2xyz.pl <span style='color:#111;'> 2.30KB </span>","children":null,"spread":false},{"title":"CuNi_Example.eam.alloy.txt <span style='color:#111;'> 336.82KB </span>","children":null,"spread":false},{"title":"【做计算 找华算】理论计算助攻顶刊,10000+成功案例,全职海归技术团队、正版商业软件版权!.png <span style='color:#111;'> 680.36KB </span>","children":null,"spread":false},{"title":"AtomicClock.pl <span style='color:#111;'> 3.25KB </span>","children":null,"spread":false},{"title":"ForeachDocument.pl <span style='color:#111;'> 762B </span>","children":null,"spread":false},{"title":"methane.xsd <span style='color:#111;'> 6.17KB </span>","children":null,"spread":false},{"title":"Polydimeth_siloxane.xtd <span style='color:#111;'> 49.99KB </span>","children":null,"spread":false},{"title":"Acetohexamide_Mixture.xcd <span style='color:#111;'> 320.21KB </span>","children":null,"spread":false},{"title":"CuNi_Example.eam.fs.txt <span style='color:#111;'> 160.99KB </span>","children":null,"spread":false},{"title":"PES.pl <span style='color:#111;'> 3.26KB </span>","children":null,"spread":false},{"title":"SubstitutionalDisorder.pl <span style='color:#111;'> 3.93KB </span>","children":null,"spread":false},{"title":"PolymorphPrediction.pl <span style='color:#111;'> 4.18KB </span>","children":null,"spread":false},{"title":"经费预存选华算,高至15%预存增值!.png <span style='color:#111;'> 376.91KB </span>","children":null,"spread":false},{"title":"urea.xsd <span style='color:#111;'> 28.15KB </span>","children":null,"spread":false},{"title":"ethane.xsd <span style='color:#111;'> 7.67KB </span>","children":null,"spread":false},{"title":"理论计算培训汇总丨VASP、MS、催化与吸附、电池、半导体与缺陷、二维材料、机器学习等专题!.jpg <span style='color:#111;'> 1.32MB </span>","children":null,"spread":false},{"title":"BoltzmannInversion.pl <span style='color:#111;'> 36.51KB </span>","children":null,"spread":false},{"title":"BuildZeolite.pl <span style='color:#111;'> 2.71KB </span>","children":null,"spread":false},{"title":"MoveChloroMethaneMG.pl <span style='color:#111;'> 716B </span>","children":null,"spread":false},{"title":"ConvertEAMtoOFF.pl <span style='color:#111;'> 8.86KB </span>","children":null,"spread":false},{"title":"corundum.xsd <span style='color:#111;'> 80.66KB </span>","children":null,"spread":false},{"title":"HBondStats.pl <span style='color:#111;'> 1.20KB </span>","children":null,"spread":false},{"title":"VelocityInitialization.pl <span style='color:#111;'> 5.11KB </span>","children":null,"spread":false},{"title":"DFTBEval.pl <span style='color:#111;'> 14.12KB </span>","children":null,"spread":false},{"title":"StressStrain.pl <span style='color:#111;'> 18.71KB </span>","children":null,"spread":false},{"title":"MoveChloroMethane.pl <span style='color:#111;'> 716B </span>","children":null,"spread":false},{"title":"MORCH3CLMotionGroup.xsd <span style='color:#111;'> 181.60KB </span>","children":null,"spread":false},{"title":"Mandelbrot.pl <span style='color:#111;'> 720B </span>","children":null,"spread":false},{"title":"MORCH3Cl.xsd <span style='color:#111;'> 193.78KB </span>","children":null,"spread":false},{"title":"Acetohexamide_FormA.xsd <span style='color:#111;'> 30.98KB </span>","children":null,"spread":false},{"title":"urea-P1.xsd <span style='color:#111;'> 24.59KB </span>","children":null,"spread":false},{"title":"SMXReflex_Extension_QPA.xms <span style='color:#111;'> 6.09KB </span>","children":null,"spread":false},{"title":"PowderQPA.pl <span style='color:#111;'> 3.58KB </span>","children":null,"spread":false},{"title":"CalcUniqueBondLengthAngles.pl <span style='color:#111;'> 2.58KB </span>","children":null,"spread":false},{"title":"readme.txt <span style='color:#111;'> 5.52KB </span>","children":null,"spread":false},{"title":"TON.xsd <span style='color:#111;'> 51.38KB </span>","children":null,"spread":false},{"title":"Input.xtd <span style='color:#111;'> 132.21KB </span>","children":null,"spread":false},{"title":"Input.trj <span style='color:#111;'> 4.55MB </span>","children":null,"spread":false}],"spread":false},{"title":"【做计算 找华算】理论计算助攻顶刊,10000+成功案例,全职海归技术团队、正版商业软件版权!.png <span style='color:#111;'> 680.36KB </span>","children":null,"spread":false},{"title":"【做计算 找华算】MS脚本-MS杨站长自写脚本","children":[{"title":"eos.png <span style='color:#111;'> 26.80KB </span>","children":null,"spread":false},{"title":"eos.tif <span style='color:#111;'> 118.22KB </span>","children":null,"spread":false},{"title":"cutoff.png <span style='color:#111;'> 37.74KB </span>","children":null,"spread":false},{"title":"electric_field","children":[{"title":"1 Temperature.xcd <span style='color:#111;'> 6.56KB </span>","children":null,"spread":false},{"title":"Status.txt <span style='color:#111;'> 1.38KB </span>","children":null,"spread":false},{"title":"1.txt <span style='color:#111;'> 2.15KB </span>","children":null,"spread":false},{"title":"1.xtd <span style='color:#111;'> 700.77KB </span>","children":null,"spread":false},{"title":"Forcite_Efield.pl <span style='color:#111;'> 971B </span>","children":null,"spread":false},{"title":"1 Energies.xcd <span style='color:#111;'> 21.00KB </span>","children":null,"spread":false}],"spread":true},{"title":"vasp_gibbs_corr.pl <span style='color:#111;'> 1.58KB </span>","children":null,"spread":false},{"title":"cutoff.pl <span style='color:#111;'> 1.21KB </span>","children":null,"spread":false},{"title":"edd_distr.png <span style='color:#111;'> 103.09KB </span>","children":null,"spread":false},{"title":"clayff.off <span style='color:#111;'> 18.87KB </span>","children":null,"spread":false},{"title":"xtd2xyz.pl <span style='color:#111;'> 2.30KB </span>","children":null,"spread":false},{"title":"dmol3_gibbscorrection2.pl <span style='color:#111;'> 2.07KB </span>","children":null,"spread":false},{"title":"【做计算 找华算】理论计算助攻顶刊,10000+成功案例,全职海归技术团队、正版商业软件版权!.png <span style='color:#111;'> 680.36KB </span>","children":null,"spread":false},{"title":"diff_dipole.pl <span style='color:#111;'> 1.80KB </span>","children":null,"spread":false},{"title":"经费预存选华算,高至15%预存增值!.png <span style='color:#111;'> 376.91KB </span>","children":null,"spread":false},{"title":"JOB_DMol3.sh <span style='color:#111;'> 991B </span>","children":null,"spread":false},{"title":"dmol3_gibbscorrection.pl <span style='color:#111;'> 2.24KB </span>","children":null,"spread":false},{"title":"理论计算培训汇总丨VASP、MS、催化与吸附、电池、半导体与缺陷、二维材料、机器学习等专题!.jpg <span style='color:#111;'> 1.32MB </span>","children":null,"spread":false},{"title":"edd_distr.pl <span style='color:#111;'> 1.64KB </span>","children":null,"spread":false},{"title":"JOB_CASTEP.sh <span style='color:#111;'> 1.29KB </span>","children":null,"spread":false},{"title":"eos_2D.png <span style='color:#111;'> 19.12KB </span>","children":null,"spread":false},{"title":"ms_disorder.pl <span style='color:#111;'> 925B </span>","children":null,"spread":false},{"title":"eos.pl <span style='color:#111;'> 1.21KB </span>","children":null,"spread":false},{"title":"castep_gibbscorrection.pl <span style='color:#111;'> 2.01KB </span>","children":null,"spread":false},{"title":"gibbs_corr.png <span style='color:#111;'> 19.21KB </span>","children":null,"spread":false},{"title":"DMol3_edd2.pl <span style='color:#111;'> 1.30KB </span>","children":null,"spread":false},{"title":"bulk_planar_average_potential.pl <span style='color:#111;'> 1.43KB </span>","children":null,"spread":false},{"title":"DMol3_edd.pl <span style='color:#111;'> 3.34KB </span>","children":null,"spread":false},{"title":"eos4cath.pl <span style='color:#111;'> 1.43KB </span>","children":null,"spread":false}],"spread":false},{"title":"经费预存选华算,高至15%预存增值!.png <span style='color:#111;'> 376.91KB </span>","children":null,"spread":false},{"title":"理论计算培训汇总丨VASP、MS、催化与吸附、电池、半导体与缺陷、二维材料、机器学习等专题!.jpg <span style='color:#111;'> 1.32MB </span>","children":null,"spread":false},{"title":"理论计算解决方案-华算科技.pdf <span style='color:#111;'> 2.28MB </span>","children":null,"spread":false}],"spread":true}],"spread":true}]

评论信息

免责申明

【只为小站】的资源来自网友分享,仅供学习研究,请务必在下载后24小时内给予删除,不得用于其他任何用途,否则后果自负。基于互联网的特殊性,【只为小站】 无法对用户传输的作品、信息、内容的权属或合法性、合规性、真实性、科学性、完整权、有效性等进行实质审查;无论 【只为小站】 经营者是否已进行审查,用户均应自行承担因其传输的作品、信息、内容而可能或已经产生的侵权或权属纠纷等法律责任。
本站所有资源不代表本站的观点或立场,基于网友分享,根据中国法律《信息网络传播权保护条例》第二十二条之规定,若资源存在侵权或相关问题请联系本站客服人员,zhiweidada#qq.com,请把#换成@,本站将给予最大的支持与配合,做到及时反馈和处理。关于更多版权及免责申明参见 版权及免责申明
服务器状态检查中...